Details of the Researcher

PHOTO

Takuya Mabuchi
Section
Institute of Fluid Science
Job title
Associate Professor
Degree

  • Ph.D. (Tohoku University)

Researcher ID
J-2206-2015

Research History 14

  • 2024/04 - Present
    Tohoku University　Institute of Fluid Science　Associate Professor

  • 2025/05 - 2028/04
    Tohoku University

  • 2023/07 - 2027/03
    Ibaraki University　Specially Appointed Researcher (Concurrent Position)

  • 2025/04 - 2026/10
    Tohoku University　Interdisciplinary Platform for Advanced Health Sesing, Frontier Research Institute for Interdisciplinary Sciences (Concurrent Position)

  • 2022/04 - 2024/03
    Tohoku University　Institute of Fluid Science　Assistant Professor

  • 2021/07 - 2024/03
    Tohoku University

  • 2017/04 - 2024/03
    Tohoku University　Frontier Research Institute of Interdisciplinary Sciences　Assistant Professor

  • 2016/10 - 2017/03
    Tohoku University　Institute of Fluid Science　Assistant Professor

  • 2016/04 - 2016/09
    Department of Mechanical Engineering, The University of Tokyo　JSPS　Research Fellow

  • 2013/04 - 2016/03
    Institute of Fluid Science, Tohoku University　JSPS　Research Fellow

  • 2016 - 2016
    Simon Fraser University　Visiting Researcher

  • 2013 - 2014
    Nissan Research Center　Visiting Researcher

  • 2012 - 2012
    Texas A&M University　Visiting Researcher

  • 2012 - 2012
    French Alternative Energies and Atomic Energy Commission (CEA)　Visiting Researcher

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Education 4

  • Tohoku University　Graduate School of Engineering　Department of Nanomechanics

    2013 - 2016

  • Tohoku University　Graduate School of Engineering　Department of Nanomechanics

    2011 - 2013

  • Tohoku University　School of Engineering　Department of Mechanical and Aerospace Engineering

    2007 - 2011

  • Farmington Hills Harrison High School, Michigan, USA.

    - 2007

Committee Memberships 3

  • Thermal Engineering Division, the Japan Society of Mechanical Engineers　Steering Committee Member

    2025/04 - 2026/03

  • 日本伝熱学会東北支部　幹事（宮城地区）

    2023/04 - 2025/03

  • Thermal Engineering Division, the Japan Society of Mechanical Engineers　Pulic Relations

    2019/04 - 2021/03

Professional Memberships 5

  • The Molecular Simulation Society of Japan

  • Fuel Cell Development Information Center

  • THE ELECTROCHEMICAL SOCIETY OF JAPAN

  • THE HEAT TRANSFER SOCIETY OF JAPAN

  • THE JAPAN SOCIETY OF MECHANICAL ENGINEERS

Research Interests 7

  • Phase separation

  • Ion transport

  • Protein

  • Mass Transport

  • Self assembly

  • Polymer

  • Molecular Simulation

Research Areas 5

  • Informatics / Biological, health, and medical informatics / DNA Origami

  • Life sciences / Molecular biology / Ion transporter

  • Nanotechnology/Materials / Polymer materials /

  • Nanotechnology/Materials / Structural and functional materials /

  • Manufacturing technology (mechanical, electrical/electronic, chemical engineering) / Fluid engineering /

Awards 7

  1. The Young Scientists’ Award of the Commendation for Science and Technology by the Minister of Education, Culture, Sports, Science and Technology

    2025/04　Ministry of Education, Culture, Sports, Science and Technology

  2. Incentive Award

    2020/05　Fuel Cell Development Information Center (FCDIC)

  3. Young Engineers Award

    2018/04　JSME

  4. Certificate of Merit for Power & Energy Systems Best Presentation

    2016/11　JSME

  5. Certificate of Merit for Thermal Engineering Best Paper

    2016/10　JSME

  6. Young Researcher Award of the Heat Transfer Society of Japan

    2016/05　HTSJ

  7. Tohoku University President's Award

    2016/03　Tohoku University

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Papers 103

  1. “Effect of pentaerythritol tetrahexanoate (PEC6) lubricant concentration on thermophysical properties of R32 refrigerant: Molecular simulation study” International-journal International-coauthorship Peer-reviewed

    Fakhri Putra Nasution, Takuya Mabuchi, N. Nasruddin

    International Journal of Refrigeration　2026/05

    DOI： 10.1016/j.ijrefrig.2026.02.022 　

  2. Zinc finger domains bind low-complexity domain polymers International-journal Peer-reviewed

    Naohiko Iguchi, Noriyoshi Isozumi, Yoshikazu Hattori, Tomohiro Imamura, Takeshi Yokoyama, Masatomo So, Hitoki Nanaura, Takao Kiriyama, Nobuyuki Eura, Minako Yamaoka, Naoki Iwasa, Tomo Shiota, Mari Nakanishi, Nanako Konishi, Haruka Ito, Akihito Takeuchi, Masashi Mori, Shinya Ohki, Hiroyuki Kumeta, Hironori Koga, Mai Watabe, Takuya Mabuchi, Shingo Kanemura, Masaki Okumura, Yoshikazu Tanaka, Ken Morishima, Masaaki Sugiyama, Fumika Ide, Hiroyoshi Matsumura, Takuya Yoshizawa, Ichiro Ota, Naoki Suzuki, Masashi Aoki, Yoshito Yamashiro, Tomohide Saio, Kazuma Sugie, Eiichiro Mori

    Nature Communications　16　(1)　2025/10/16

    Publisher: Springer Science and Business Media LLC

    DOI： 10.1038/s41467-025-64382-2 　

    eISSN： 2041-1723

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    Abstract Self-association of low-complexity protein sequences (LC domains) is important for polymer formation. Several molecular chaperones are involved in the regulation of LC domain polymer formation. However, the mechanisms underlying cell recognition of LC domain polymers remain unclear. Here we show that zinc finger domains (ZnFs) bind LC domains of RNA-binding proteins in a cross-β polymer-dependent manner. ZnFs bound to LC domain hydrogels and suppressed LC domain polymer formation. Moreover, ZnFs preferentially recognize LC domains in the polymeric state. These findings suggest that ZnFs act as physiological regulators of LC domain polymer formation.

  3. A cytokine-based designer enzyme with an abiological multinuclear metal center exhibits intrinsic and extrinsic catalysis International-journal Peer-reviewed

    Akiko Ueno, Fumiko Takida, Tomoki Kita, Takuro Ishii, Tomoki Himiyama, Takuya Mabuchi, Yasunori Okamoto

    Nature Communications　2025/07/31

    Publisher: Springer Nature

    DOI： 10.1038/s41467-025-61909-5 　

  4. Specific ATP Detection Using Molecule‐Responsive DNA Nanopores International-journal Peer-reviewed

    Hiromu Akai, Taichi Hirano, Takuya Mabuchi, Kan Shoji

    Small　2025/07/24

    Publisher: Wiley

    DOI： 10.1002/smll.202409293 　

  5. Effect of GO, ZIF8, and ZIF67 on imidazolium-quaternized PPO anion exchange membranes: a molecular dynamics simulations study International-journal International-coauthorship Peer-reviewed

    Thabakgolo T. Letsau, Takuya Mabuchi, Phumlani F. Msomi

    Molecular Physics　124　(2)　2025/05/26

    Publisher: Informa UK Limited

    DOI： 10.1080/00268976.2025.2507319 　

    ISSN： 0026-8976

    eISSN： 1362-3028

  6. Molecular Insights into Fluoride Ion Uptake and Selectivity in the CLCF Fluoride/Proton Antiporter International-journal Peer-reviewed

    Akihiro Y. Nakamura, Takuya Mabuchi

    The Journal of Physical Chemistry B　129　(16)　4005-4011　2025/04/24

    Publisher: American Chemical Society(ACS)

    DOI： 10.1021/acs.jpcb.4c08174 　

  7. Oligolysine Enhances and Inhibits DNA Condensate Formation International-journal Peer-reviewed

    Hiroaki Ohno, Junko Kijima, Yosuke Ochi, Masaaki Shoji, Junichi Taira, Takuya Mabuchi, Yusuke Sato

    ACS Omega　10　(15)　15781-15789　2025/04/07

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acsomega.5c01928 　

    ISSN： 2470-1343

    eISSN： 2470-1343

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    The formation of biomolecular condensates via phase separation is crucial for cellular functions. Reconstituting these condensates with designed molecules allows for exploring their mechanisms and potential applications. Sequence-designed DNA nanostructures enable the investigation of the effects of structural design on condensate formation and construction of functional artificial condensates. Although DNA-based condensates have high designability, free nanostructures not assembled into condensates remain dispersed in solution. Herein, we report the effects of cationic oligolysines on DNA condensation. Our aim was to decrease the electrostatic repulsion between DNA nanostructures using oligolysines. Experimental results showed that DNA condensate formation was enhanced at an appropriate negative/positive charge (N/P) ratio. Surprisingly, oligolysines significantly inhibited condensate formation depending on the N/P ratio and residue number. Molecular dynamics simulations revealed that the deformation of the nanostructures induced by oligolysines likely caused this inhibition. We confirmed that the DNA condensates with oligolysines maintained sequence specificity in their interactions to demonstrate the applicability of the peptide/DNA hybrid condensates. These findings provide insights for further development of DNA/peptide hybrid condensates to enhance the functions of artificial condensates for use in artificial cells and molecular robots.

  8. Imidazolium‐Quaternized Poly(2,6‐Dimethyl‐1,4‐Phenylene Oxide)/Zeolitic Imidazolate Framework‐67 (ImPPOZIF‐67) Composite Membranes for Methanol Fuel Cells International-journal International-coauthorship Peer-reviewed

    Thabakgolo T. Letsau, Takuya Mabuchi, Phumlani F. Msomi

    Journal of Applied Polymer Science　142　(9)　2025/03/05

    DOI： 10.1002/app.56522 　

    ISSN： 0021-8995

    eISSN： 1097-4628

  9. Mechanistic Insights Into Oxidative Response of Heat Shock Factor 1 Condensates International-journal Peer-reviewed

    Soichiro Kawagoe, Motonori Matsusaki, Takuya Mabuchi, Yuto Ogasawara, Kazunori Watanabe, Koichiro Ishimori, Tomohide Saio

    JACS Au　5　(2)　606-617　2025/01/30

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/jacsau.4c00578 　

    ISSN： 2691-3704

    eISSN： 2691-3704

  10. One-pot synthesis of A novel metal organic framework-modified TiO2@Cr-PTC-HIna as adsorbent for Pb2+ removal in aqueous system International-journal International-coauthorship Peer-reviewed

    Agustino Zulys, Leni Andriyani, Rizkha Fadhilla, Nasruddin Nasruddin, Takuya Mabuchi, Adawiah, Yulyani Nur Azizah

    Case Studies in Chemical and Environmental Engineering　10　2024/12

    DOI： 10.1016/j.cscee.2024.100829 　

    eISSN： 2666-0164

  11. Photothermally Heated Asymmetric Thin Nanopores Suggest the Influence of Temperature on the Intermediate Conformational State of Cytochrome c in an Electric Field International-journal Peer-reviewed

    Hirohito Yamazaki, Takuya Mabuchi, Kouta Kaito, Kyosuke Matsuda, Hiromu Kato, Sotaro Uemura

    Nano Letters　24　(33)　10219-10227　2024/08/12

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.nanolett.4c02547 　

    ISSN： 1530-6984

    eISSN： 1530-6992

  12. Redox-active chemical chaperones exhibiting promiscuous binding promote oxidative protein folding under condensed sub-millimolar conditions Peer-reviewed

    Koki Suzuki, Ryoya Nojiri, Motonori Matsusaki, Takuya Mabuchi, Shingo Kanemura, Kotone Ishii, Hiroyuki Kumeta, Masaki Okumura, Tomohide Saio, Takahiro Muraoka

    Chemical Science　15　(32)　12676-12685　2024/07/29

    DOI： 10.1039/d4sc02123a 　

    ISSN： 2041-6520

    eISSN： 2041-6539

  13. Conserved loop of a phase modifier endows protein condensates with fluidity

    Honoka Kawamukai, Motonori Matsusaki, Takanari Tanimoto, Mai Watabe, Ken Morishima, Shunsuke Tomita, Yoichi Shinkai, Tatsuya Niwa, Taro Mannen, Hiroyuki Kumeta, Hitoki Nanaura, Kotona Kato, Takuya Mabuchi, Yuichiro Aiba, Takeru Uehara, Noriyoshi Isozumi, Yoshika Hara, Shingo Kanemura, Hiroyoshi Matsumura, Kazuma Sugie, Koichiro Ishimori, Takahiro Muraoka, Masaaki Sugiyama, Masaki Okumura, Eiichiro Mori, Takuya Yoshizawa, Tomohide Saio

    bioRxiv　2024/07/04

    Publisher: Cold Spring Harbor Laboratory

    DOI： 10.1101/2024.07.03.601791 　

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    Abstract Dipeptide repeats (DPRs) that are gene products from abnormal hexanucleotide repeat expansion inC9orf72trigger amyotrophic lateral sclerosis (ALS) through unknown mechanism. This study highlights, importin Karyopherinβ2 (Kapβ2), which is responsible for nuclear transport and phase modification of RNA-binding proteins (RBPs), as a major DPR target. We demonstrate DPR accumulation in the nucleus via Kapβ2-mediated transport, which results in dose-dependent toxicity observed in nematode and yeast models. In vitro interaction studies exploiting chemical probe arrays and biophysical measurements reveal multivalent DPR binding to Kapβ2, including at the conserved acidic loop. Refractive index and fluorescence imaging coupled with biochemical assays unveiled that binding of excess DPRs to the acidic loop turns a phase modifier Kapβ2 into phase disrupter, resulting more condensed and viscous RBP condensates. Our findings provides molecular insight intoC9orf72-ALS related to age and repeat expansion.

  14. Synthesis of Zr/La-BTC Bimetallic Metal-Organic Framework (MOF) for Oleic Acid Esterification International-journal International-coauthorship Peer-reviewed

    Agustino Zulys, Adawiah Adawiah, Tiara Amalia Suminta, Iman Abdullah, Rizkha Fadhilla, Nasruddin Nasruddin, Takuya Mabuchi

    Jurnal Kimia Valensi　10　(1)　45-55　2024/05

    Publisher: Syarif Hidayatullah Jakarta State Islamic University, Department of Chemistry, Faculty of Science and Technology

    DOI： 10.15408/jkv.v10i1.37621 　

    ISSN： 2460-6065

    eISSN： 2548-3013

  15. 1,2,3-Triazolium vs 1,2,4-triazolium quaternized poly (2, 6-dimethyl-1, 4-phenylene oxide) (PPO) anion exchange membranes (AEMs): A molecular dynamics (MD) study International-journal International-coauthorship Peer-reviewed

    Thabakgolo T. Letsau, Takuya Mabuchi, Phumlani F. Msomi

    International Journal of Hydrogen Energy　67　626-633　2024/05

    Publisher: Elsevier BV

    DOI： 10.1016/j.ijhydene.2024.04.226 　

    ISSN： 0360-3199

  16. Reactive Force Field Molecular Dynamics Studies of the Initial Growth of Boron Nitride Using BCl3 and NH3 by Atomic Layer Deposition International-journal International-coauthorship Peer-reviewed

    Naoya Uene, Takuya Mabuchi, Masaru Zaitsu, Shigeo Yasuhara, Adri C. T. van Duin, Takashi Tokumasu

    The Journal of Physical Chemistry C　128　(3)　1075-1086　2024/01/25

    DOI： 10.1021/acs.jpcc.3c06704 　

    ISSN： 1932-7447

    eISSN： 1932-7455

  17. The role of the drying process and the Pt/C structure on the ionomer morphology of the catalyst layer International-journal Peer-reviewed

    Yuting Guo, Takuya Mabuchi, Gaoyang Li, Takashi Tokumasu

    Surfaces and Interfaces　44　103731-103731　2024/01

    Publisher: Elsevier BV

    DOI： 10.1016/j.surfin.2023.103731 　

    ISSN： 2468-0230

  18. Molecular Dynamics Study on the Effect of Cyclic Conducting Moieties on Poly(2,6-dimethyl-1,4-phenylene oxide) Anion Exchange Membranes International-journal International-coauthorship Peer-reviewed

    Thabakgolo T. Letsau, Takuya Mabuchi, Phumlani F. Msomi

    ACS Omega　8　(51)　48711-48718　2023/12/26

    DOI： 10.1021/acsomega.3c05291 　

    eISSN： 2470-1343

  19. A Molecular Dynamic Study on the Prediction of Novel 2D Nanoadditive Performance in Palm Oil Methyl Ester (POME)-Based Lubricant International-journal International-coauthorship Peer-reviewed

    Rizky Ruliandini, Takuya Mabuchi, William Goncalves, Saidur Rahman, Takashi Tokumasu, Nasruddin Nasruddin

    Journal of Bio- and Tribo-Corrosion　9　(4)　2023/12

    Publisher: Springer International Publishing AG

    DOI： 10.1007/s40735-023-00804-2 　

    ISSN： 2198-4220

    eISSN： 2198-4239

  20. Synthesis and Characterization of Ionic Li+@C70 Endohedral Fullerene International-journal International-coauthorship Peer-reviewed

    Hiroshi Ueno, Daiki Kitabatake, Takuya Mabuchi, Shinobu Aoyagi, Takashi Itoh, Ting Deng, Fuminori Misaizu

    Chemistry – A European Journal　30　(7)　2023/11/30

    Publisher: Wiley

    DOI： 10.1002/chem.202303908 　

    ISSN： 0947-6539

    eISSN： 1521-3765

  21. Molecular analysis of hydrogen-bond structures in polymer electrolyte membrane in polymer electrolyte fuel cells below freezing temperatures International-journal Peer-reviewed

    Hiroki Nishizawa, Takuya Mabuchi, Naoya Uene, Takashi Tokumasu

    ECS Transactions　112　(4)　285-290　2023/09/29

    Publisher: The Electrochemical Society

    DOI： 10.1149/11204.0285ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

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    The PEFC has been attracted to achieve carbon neutralization with using of cars and so on. Unclearness of the internal state of the polymer electrolyte membrane (PEM) below freezing temperature is one of the biggest problems toward expansion of operating temperature. Our final objective is to reveal the internal state of PEM and transport mechanism in such environment. We performed the reactive force field molecular dynamics to analyze the internal structure of PEM because under such environment chemical reaction is the key transport mechanisms. A radial distribution function (RDF) was performed to analyze the structure in PEM. Our RDF was in good agreement with other simulation results. We found the increase of water molecules in the overlapped solvation area with the decrease in temperature. The water molecules hardly move in the overlapped area, indicating that proton diffusivity decreases.

  22. Molecular Dynamics Analysis of the Scattering Phenomena of Oxygen Molecules on an Ionomer Surface in Catalyst Layer of Fuel Cell International-journal Peer-reviewed

    Keisuke Mizuki, Takuya Mabuchi, Ikuya Kinefuchi, Takashi Tokumasu

    ECS Transactions　112　(4)　361-368　2023/09/29

    Publisher: The Electrochemical Society

    DOI： 10.1149/11204.0361ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

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    The purpose of this study is to clarify the effect of surface diffusion, which is the behavior of gas molecules on ionomer thin films, on the transport properties of oxygen in fuel cell catalyst layers. To this end, the direct simulation Monte Carlo (DSMC) and molecular dynamics (MD) methods were used in our simulations. The results of the DSMC method showed that the overall transport is strongly affected by the behavior of surface diffusion. It was found that the diffuse reflection model for surface diffusion used in the DSMC method has room for improvement as the MD results show a different trend that oxygen molecules tend to reflect in the direction of travel.

  23. Analysis of structural and water diffusional properties of ionomer thin film by coarse-grained molecular dynamics simulation International-journal Peer-reviewed

    Yuting Guo, Sheng-Feng Huang, Takuya Mabuchi, Takashi Tokumasu

    Journal of Molecular Liquids　391　2023/09

    DOI： 10.1016/j.molliq.2023.123190 　

    ISSN： 0167-7322

  24. Prediction of water transport properties on an anisotropic wetting surface via deep learning International-journal Peer-reviewed

    Yuting Guo, Haiyi Sun, Meng An, Takuya Mabuchi, Yinbo Zhao, Gaoyang Li

    Nanoscale　15　(30)　12737-12747　2023/08

    Publisher: Royal Society of Chemistry（RSC）

    DOI： 10.1039/D3NR02709K 　

    ISSN： 2040-3364

    eISSN： 2040-3372

  25. DNA Nanopore-Tethered Gold Needle Electrodes for Channel Current Recording International-journal Peer-reviewed

    Shogo Ikarashi, Hiromu Akai, Hiroki Koiwa, Yukihiro Izawa, Jun Takahashi, Takuya Mabuchi, Kan Shoji

    ACS Nano　17　(11)　10598-10607　2023/06/13

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acsnano.3c01565 　

    ISSN： 1936-0851

    eISSN： 1936-086X

  26. Reactive Force Field Molecular Dynamics Study of the Effects of Gaseous Species on the Composition and Crystallinity of Silicon–Germanium Thin Films International-journal Peer-reviewed

    Naoya Uene, Takuya Mabuchi, Masaru Zaitsu, Shigeo Yasuhara, Takashi Tokumasu

    Crystal Growth & Design　23　(7)　4990-5000　2023/05/26

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.cgd.3c00240 　

    ISSN： 1528-7483

    eISSN： 1528-7505

  27. Switching Type I/Type II Reactions by Turning a Photoredox Catalyst into a Photo-Driven Artificial Metalloenzyme International-journal Peer-reviewed

    Yasunori Okamoto, Takuya Mabuchi, Keita Nakane, Akiko Ueno, Shinichi Sato

    ACS Catalysis　13　(7)　4134-4141　2023/03/16

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acscatal.2c05946 　

    ISSN： 2155-5435

    eISSN： 2155-5435

  28. Deep Learning to Reveal the Distribution and Diffusion of Water Molecules in Fuel Cell Catalyst Layers International-journal International-coauthorship Peer-reviewed

    Gaoyang Li, Yonghong Zhu, Yuting Guo, Takuya Mabuchi, Dong Li, Shengfeng Huang, Sirui Wang, Haiyi Sun, Takashi Tokumasu

    ACS Applied Materials and Interfaces　15　(4)　5099-5108　2023/02/01

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acsami.2c17198 　

    ISSN： 1944-8244

    eISSN： 1944-8252

  29. Growth mechanism study of boron nitride atomic layer deposition by experiment and density functional theory International-journal Peer-reviewed

    Naoya Uene, Takuya Mabuchi, Masaru Zaitsu, Yong Jin, Shigeo Yasuhara, Takashi Tokumasu

    Computational Materials Science　217　2023/01/25

    DOI： 10.1016/j.commatsci.2022.111919 　

    ISSN： 0927-0256

  30. Coacervate Formation of Elastin-like Polypeptides in Explicit Aqueous Solution Using Coarse-Grained Molecular Dynamics Simulations International-journal Peer-reviewed

    Takuya Mabuchi, Junko Kijima, Yukino Yamashita, Erika Miura, Takahiro Muraoka

    Macromolecules　56　(3)　794-805　2023/01

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.macromol.2c02195 　

    ISSN： 0024-9297

    eISSN： 1520-5835

  31. Heat-Induced Conformational Transition Mechanism of Heat Shock Factor 1 Investigated by Tryptophan Probe International-journal Peer-reviewed

    Soichiro Kawagoe, Munehiro Kumashiro, Takuya Mabuchi, Hiroyuki Kumeta, Koichiro Ishimori, Tomohide Saio

    Biochemistry　61　(24)　2897-2908　2022/12/09

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.biochem.2c00492 　

    ISSN： 0006-2960

    eISSN： 1520-4995

  32. Molecular Simulation Study of CO2 Adsorption on Lanthanum-Based Metal Organic Framework International-journal International-coauthorship Peer-reviewed

    Ilham Hutama Putra, Fayza Yulia, Ihsan Ahmad Zulkarnain, Rizky Ruliandini, Agustino Zulys, Takuya Mabuchi, William Gonçalves, Nasruddin

    Russian Journal of Physical Chemistry A　96　(13)　3007-3014　2022/12

    DOI： 10.1134/S0036024422130040 　

    ISSN： 0036-0244

    eISSN： 1531-863X

  33. Role of Gluex in the Ion Exchange Mechanism of CLCF F−/H+ Antiporter International-journal Peer-reviewed

    Akihiro Nakamura, Takashi Tokumasu, Takuya Mabuchi

    Mechanisms and Machine Science　119　1-11　2022/08/24

    DOI： 10.1007/978-3-031-02097-1_1 　

    ISSN： 2211-0984

    eISSN： 2211-0992

  34. Bio-metal-organic framework-based cobalt glutamate for CO2/N2 separation: Experimental and multi-objective optimization with a neural network International-journal International-coauthorship Peer-reviewed

    Fayza Yulia, Agustino Zulys, Bidyut Baran Saha, Takuya Mabuchi, William Gonçalves, Nasruddin

    Process Safety and Environmental Protection　162　998-1014　2022/06

    Publisher: Elsevier

    DOI： 10.1016/j.psep.2022.04.076 　

    ISSN： 0957-5820

  35. Revealing the Anticorrelation Behavior Mechanism between the Grotthuss and Vehicular Diffusions for Proton Transport in Concentrated Acid Solutions International-journal Peer-reviewed

    Takuya Mabuchi

    Journal of Physical Chemistry B　126　(17)　3319-3326　2022/05/05

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.jpcb.1c09742 　

    ISSN： 1520-6106

    eISSN： 1520-5207

  36. Prediction of nanoscale thermal transport and adsorption of liquid containing surfactant at solid–liquid interface via deep learning International-journal Peer-reviewed

    Yuting Guo, Gaoyang Li, Takuya Mabuchi, Donatas Surblys, Taku Ohara, Takashi Tokumasu

    Journal of Colloid and Interface Science　613　587-596　2022/05

    Publisher: Elsevier B.V.

    DOI： 10.1016/j.jcis.2022.01.037 　

    ISSN： 0021-9797

    eISSN： 1095-7103

  37. Prediction of the adsorption properties of liquid at solid surfaces with molecular scale surface roughness via encoding-decoding convolutional neural networks International-journal Peer-reviewed

    Gaoyang Li, Yuting Guo, Takuya Mabuchi, Donatas Surblys, Taku Ohara, Takashi Tokumasu

    Journal of Molecular Liquids　349　2022/03/01

    Publisher: Elsevier B.V.

    DOI： 10.1016/j.molliq.2022.118489 　

    ISSN： 0167-7322

  38. Reactive force-field molecular dynamics simulation for the surface reaction of SiHx (x = 2–4) species on Si(1 0 0)-(2 × 1):H surfaces in chemical vapor deposition processes International-journal Peer-reviewed

    Naoya Uene, Takuya Mabuchi, Masaru Zaitsu, Shigeo Yasuhara, Takashi Tokumasu

    Computational Materials Science　204　2022/03

    DOI： 10.1016/j.commatsci.2022.111193 　

    ISSN： 0927-0256

  39. Molecular Dynamics Simulations of Cerium Ion Transport Phenomena in Polymer Electrolyte Membranes of Polymer Electrolyte Fuel Cells International-journal Peer-reviewed

    Hiroto Suzuki, Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　109　(9)　295-302　2022

    DOI： 10.1149/10909.0295ecst 　

    ISSN： 1938-6737

    eISSN： 1938-5862

  40. Molecular Dynamics Simulation of Scattering and Surface Diffusion of Oxygen Molecules on Ionomers in Catalyst Layers of PEFCs International-journal Peer-reviewed

    Tomoki Hori, Takuya Mabuchi, Ikuya Kinefuchi, Takashi Tokumasu

    ECS Transactions　109　(9)　95-101　2022

    Publisher: The Electrochemical Society (ECS)

    DOI： 10.1149/10909.0095ecst 　

    ISSN： 1938-6737

    eISSN： 1938-5862

  41. Morphology Evolution and Adsorption Behavior of Ionomers from Solution to Pt/C Substrates International-journal Peer-reviewed

    Yuting Guo, Takuya Mabuchi, Gaoyang Li, Takashi Tokumasu

    Macromolecules　55　(11)　4245-4255　2022

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.macromol.2c00533 　

    ISSN： 0024-9297

    eISSN： 1520-5835

  42. Molecular Dynamics Study of Proton Conductivity at an Interface between Nafion and Graphene Sheet International-journal International-coauthorship Peer-reviewed

    Rikki Tanaka, Takuya Mabuchi, Yushi Zang, Bruce Hinds, Takashi Tokumasu

    ECS Transactions　104　(8)　309-316　2021/10/01

    Publisher: The Electrochemical Society（ECS）

    DOI： 10.1149/10408.0309ecst 　

    ISSN： 1938-6737

    eISSN： 1938-5862

  43. Analysis of the Effect of Surface Diffusion on Effective Diffusivity of Oxygen in Catalyst Layer By Direct Simulation Monte Carlo International-journal Peer-reviewed

    Tomoki Hori, Takuya Mabuchi, Ikuya Kinefuchi, Takashi Tokumasu

    ECS Transactions　104　(8)　371-376　2021/10/01

    Publisher: The Electrochemical Society (ECS)

    DOI： 10.1149/10408.0371ecst 　

    ISSN： 1938-6737

    eISSN： 1938-5862

  44. Reactive Force-Field Molecular Dynamics Study of the Effect of Gaseous Species on SiliconGermanium Alloy Growth by PECVD Techniques International-journal Peer-reviewed

    Naoya Uene, Takuya Mabuchi, Masaru Zaitsu, Shigeo Yasuhara, Takashi Tokumasu

    International Conference on Simulation of Semiconductor Processes and Devices, SISPAD　2021-September　238-241　2021/09/27

    Publisher: IEEE（Institute of Electrical and Electronics Engineers）

    DOI： 10.1109/SISPAD54002.2021.9592596 　

  45. Molecular Dynamics Study of Ion Transport in Polymer Electrolytes of All-Solid-State Li-Ion Batteries Peer-reviewed

    Takuya Mabuchi, Koki Nakajima, Takashi Tokumasu

    Micromachines　12　(9)　1012-1012　2021/08/26

    Publisher: {MDPI} {AG}

    DOI： 10.3390/mi12091012 　

    eISSN： 2072-666X

  46. Influence of Ionomer Loading and Substrate Wettability on the Morphology of Ionomer Thin Films Using Coarse-Grained Solvent Evaporation Simulations International-journal Peer-reviewed

    Takuya Mabuchi, Sheng-Feng Huang, Takashi Tokumasu

    Macromolecules　54　(1)　115-125　2021/01/12

    DOI： 10.1021/acs.macromol.0c01303 　

    ISSN： 0024-9297

    eISSN： 1520-5835

  47. Reactive Force-Field Molecular Dynamics Study of SiGe Thin Film Growth in Plasma Enhanced Chemical Vapor Deposition Processes International-journal Peer-reviewed

    Naoya Uene, Takuya Mabuchi, Masaru Zaitsu, Shigeo Yasuhara, Takashi Tokumasu

    ECS Transactions　98　(5)　177-184　2020/09/23

    DOI： 10.1149/09805.0177ecst 　

    ISSN： 1938-6737

    eISSN： 1938-5862

  48. Multiscale Simulation of Proton Transport in the Catalyst Layer with Consideration of Ionomer Thickness Distribution International-journal Peer-reviewed

    Tomohiro Matsuda, Koichi Kobayashi, Takuya Mabuchi, Gen Inoue, Takashi Tokumasu

    ECS Transactions　98　(9)　187-196　2020/09/23

    DOI： 10.1149/09809.0187ecst 　

    ISSN： 1938-6737

    eISSN： 1938-5862

  49. Molecular Analysis of Cerium Ion Transport Properties in Polymer Electrolyte Membrane International-journal Peer-reviewed

    Kyohei Ishikawa, Takashi Tokumasu, Takuya Mabuchi

    ECS Transactions　98　(9)　439-446　2020/09/23

    DOI： 10.1149/09809.0439ecst 　

    ISSN： 1938-6737

    eISSN： 1938-5862

  50. Reactive force-field molecular dynamics study of the silicon-germanium deposition processes by plasma enhanced chemical vapor deposition Peer-reviewed

    Naoya Uene, Takuya Mabuchi, Masaru Zaitsu, Shigeo Yasuhara, Takashi Tokumasu

    International Conference on Simulation of Semiconductor Processes and Devices, SISPAD　2020-September　105-108　2020/09/23

    DOI： 10.23919/SISPAD49475.2020.9241688 　

  51. Ionomer dispersion in dilute solution studied by coarse-grained molecular dynamics International-journal Peer-reviewed

    Takuya Mabuchi, Takashi Tokumasu

    AIP Conference Proceedings　2255　060034　2020/09/03

    Publisher: AIP Publishing

    DOI： 10.1063/5.0013592 　

    ISSN： 0094-243X

    eISSN： 1551-7616

  52. Dispersion of Nafion Ionomer Aggregates in 1-Propanol/Water Solutions: Effects of Ionomer Concentration, Alcohol Content, and Salt Addition International-journal Peer-reviewed

    Takuya Mabuchi, Sheng-Feng Huang, Takashi Tokumasu

    Macromolecules　53　(9)　3273-3283　2020/05/12

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.macromol.9b02725 　

    ISSN： 0024-9297

    eISSN： 1520-5835

  53. Nafion Ionomer Dispersion in Mixtures of 1‐Propanol and Water Based on the Martini Coarse‐Grained Model International-journal Peer-reviewed

    Takuya Mabuchi, Sheng‐Feng Huang, Takashi Tokumasu

    Journal of Polymer Science　58　(3)　487-499　2020/02/07

    Publisher: Wiley

    DOI： 10.1002/pol.20190101 　

    ISSN： 2642-4150

    eISSN： 2642-4169

  54. Molecular Dynamics Analysis of Proton Diffusivity in Hydrated Nafion Membranes Contaminated with Ferrous Ions International-journal Peer-reviewed

    Kawai, K., Mabuchi, T., Tokumasu, T.

    Macromolecular Theory and Simulations　29　(1)　1900047-1900047　2019/11/29

    Publisher: Wiley

    DOI： 10.1002/mats.201900047 　

    ISSN： 1022-1344

    eISSN： 1521-3919

  55. Nucleation and Growth of Cavities in Hydrated Nafion Membranes under Tensile Strain: A Molecular Dynamics Study International-journal Peer-reviewed

    Gonçalves, W., Mabuchi, T., Tokumasu, T.

    Journal of Physical Chemistry C　123　(47)　28958-28968　2019/11/01

    Publisher: American Chemical Society ({ACS})

    DOI： 10.1021/acs.jpcc.9b07101 　

    ISSN： 1932-7447

    eISSN： 1932-7455

  56. Analysis of the Influence of Cerium Ions on Mass Transport Properties in Polymer Electrolyte Membrane by Molecular Dynamics Simulation International-journal Peer-reviewed

    Kyohei Ishikawa, Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　92　(8)　421-428　2019/10/04

    Publisher: The Electrochemical Society

    DOI： 10.1149/09208.0421ecst 　

    ISSN： 1938-6737

    eISSN： 1938-5862

  57. Molecular dyanamics simulation of thermal chemical vapor deposition for hydrogenated amorphous silicon on si (100) substrate by reactive force-field Peer-reviewed

    Naoya Uene, Takuya Mabuchi, Masaru Zaitsu, Shigeo Yasuhara, Takashi Tokumasu

    International Conference on Simulation of Semiconductor Processes and Devices, SISPAD　2019-September　2019/09

    DOI： 10.1109/SISPAD.2019.8870438 　

  58. Gas-surface dynamics of oxygen molecules on Nafion ionomer membrane Peer-reviewed

    Masataka Nakauchi, Takuya Mabuchi, Takuma Hori, Yuta Yoshimoto, Ikuya Kinefuchi, Hideki Takeuchi, Takashi Tokumasu

    AIP Conference Proceedings　2132　2019/08/05

    DOI： 10.1063/1.5119654 　

    ISSN： 0094-243X

    eISSN： 1551-7616

  59. Molecular Dynamics Study of Oxygen Diffusivity in Catalyst Layer International-journal Peer-reviewed

    Masataka Nakauchi, Takuya Mabuchi, Yuta Yoshimoto, Toshihiro Kaneko, Ikuya Kinefuchi, Hideki Takeuchi, Takashi Tokumasu

    ECS Transactions　92　(8)　23-28　2019/07

    Publisher: The Electrochemical Society

    DOI： 10.1149/09208.0023ecst 　

    ISSN： 1938-6737

    eISSN： 1938-5862

  60. Effects of water nanochannel diameter on proton transport in proton-exchange membranes International-journal Peer-reviewed

    Mabuchi, T., Tokumasu, T.

    Journal of Polymer Science, Part B: Polymer Physics　57　(13)　867-878　2019/05/02

    Publisher: Wiley

    DOI： 10.1002/polb.24842 　

    ISSN： 0887-6266

    eISSN： 1099-0488

  61. Analysis of Structures and Proton Transport in Ionomer Thin Filems Using MD simulation Peer-reviewed

    K. Kobayashi, T. Mabuchi, G. Inoue, T. Tokumasu

    The Journal of Fuel Cell Technology　18　(4)　76-83　2019/04

    Publisher: Fuel Cell Development Information Center

  62. Molecular Dynamics Study of Oxygen Scattering Behavior on Perfluorosulfonic Acid Ionomer Thin Films Peer-reviewed

    Masataka Nakauchi, Takuya Mabuchi, Yuta Yoshimoto, Takuma Hori, Ikuya Kinefuchi, Hideki Takeuchi, Takashi Tokumasu

    Journal of Physical Chemistry C　123　(12)　7125-7133　2019/03/28

    Publisher: American Chemical Society ({ACS})

    DOI： 10.1021/acs.jpcc.8b11475 　

    ISSN： 1932-7447

    eISSN： 1932-7455

  63. Molecular dynamics study of oxygen transport resistance through ionomer thin film on Pt surface International-journal Peer-reviewed

    Yuya Kurihara, Takuya Mabuchi, Takashi Tokumasu

    Journal of Power Sources　414　263-271　2019/02/28

    Publisher: Elsevier {BV}

    DOI： 10.1016/j.jpowsour.2019.01.011 　

    ISSN： 0378-7753

  64. Nano/microscale simulation of proton transport in catalyst layer International-journal Peer-reviewed

    K. Kobayashi, T. Mabuchi, G. Inoue, T. Tokumasu

    ECS Transactions　92　(8)　515-522　2019

    Publisher: The Electrochemical Society

    DOI： 10.1149/09208.0515ecst 　

    ISSN： 1938-6737

    eISSN： 1938-5862

  65. Molecular Dynamics Study of the Thickness Dependence of Structure and Mass Transport in Ionomer Thin Film International-journal Peer-reviewed

    Koichi Kobayashi, Takuya Mabuchi, Gen Inoue, Takashi Tokumasu

    ECS Transactions　86　(13)　469-474　2018/07/23

    Publisher: The Electrochemical Society

    DOI： 10.1149/08613.0469ecst 　

    ISSN： 1938-6737

    eISSN： 1938-5862

  66. Kinetic Analysis of Oxygen Transport Phenomena through Ionomer Thin Film on Pt Surface in PEFC International-journal Peer-reviewed

    Yuya Kurihara, Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　86　(13)　489-496　2018/07/23

    Publisher: The Electrochemical Society

    DOI： 10.1149/08613.0489ecst 　

    ISSN： 1938-6737

    eISSN： 1938-5862

  67. Relationship between Proton Transport and Morphology of Perfluorosulfonic Acid Membranes: A Reactive Molecular Dynamics Approach International-journal Peer-reviewed

    Takuya Mabuchi, Takashi Tokumasu

    Journal of Physical Chemistry B　122　(22)　5922-5932　2018/06/07

    Publisher: American Chemical Society ({ACS})

    DOI： 10.1021/acs.jpcb.8b02318 　

    ISSN： 1520-6106

    eISSN： 1520-5207

  68. Ionomer Dispersions in Water/Alcohol Solutions by Coarse-Grained Molecular Dynamics International-journal Peer-reviewed

    Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　80　(8)　577-581　2017/08/24

    Publisher: The Electrochemical Society

    DOI： 10.1149/08008.0577ecst 　

    ISSN： 1938-6737

    eISSN： 1938-5862

  69. Molecular Analysis of Oxygen Permeation Properties in Ionomer on Pt Surface on PEMFC International-journal Peer-reviewed

    Yuya Kurihara, Takuya Mabuchi, Takashi Tokumasu

    Proc. of 6th European PEFC and Electrolyser Forum　B0807　2017/07/04

  70. Molecular Simulations of Oxygen Scattering and Surface Diffusion on Ionomer Surface International-journal Peer-reviewed

    Masataka Nakauchi, Takuya Mabuchi, Takuma Hori, Yuta Yoshimoto, Ikuya Kinefuchi, Hideki Takeuchi, Takashi Tokumasu

    Proc. of 6th European PEFC and Electrolyser Forum　B0804　2017/07/04

  71. Molecular analysis of structural effect of ionomer on oxygen permeation properties in PEFC International-journal Peer-reviewed

    Yuya Kurihara, Takuya Mabuchi, Takashi Tokumasu

    Journal of the Electrochemical Society　164　(6)　F628-F637　2017/04/14

    DOI： 10.1149/2.1301706jes 　

    ISSN： 0013-4651

    eISSN： 1945-7111

  72. Gas-surface interaction study of oxygen molecules on ionomer surface in catalyst layer Peer-reviewed

    M. Nakauchi, T. Mabuchi, T. Hori, Y. Yoshimoto, I. Kinefuchi, H. Takeuchi, T. Tokumasu

    ECS Transactions　80　(8)　197-203　2017

    DOI： 10.1149/08008.0197ecst 　

    ISSN： 1938-6737

    eISSN： 1938-5862

  73. Dependence of electroosmosis on polymer structure in proton exchange membranes Peer-reviewed

    Mabuchi, Takuya, Tokumasu, Takashi

    Mechanical Engineering Journal　4　(5)　2017

    DOI： 10.1299/mej.17-00054 　

  74. Dynamics of oxygen scattering on ionomer surface in catalyst layer of pefc Peer-reviewed

    M. Nakauchi, T. Mabuchi, I. Kinefuchi, H. Takeuchi, T. Tokumasu

    16th International Conference on Nanotechnology - IEEE NANO 2016　218-221　2016/11/21

    DOI： 10.1109/NANO.2016.7751557 　

  75. Scattering dynamics of oxygen molecules on nafion membrane Peer-reviewed

    Masataka Nakauchi, Takuya Mabuchi, Ikuya Kinefuchi, Hideki Takeuchi, Takashi Tokumasu

    AIP Conference Proceedings　1786　2016/11/15

    DOI： 10.1063/1.4967615 　

    ISSN： 0094-243X

    eISSN： 1551-7616

  76. Molecular Dynamics Study of Proton Transport in Cathode Catalyst Layer of PEFC Peer-reviewed

    J. Aochi, T. Mabuchi, T. Tokumasu

    The Journal of Fuel Cell Technology　15　(3)　78-84　2016/10

    Publisher: Fuel Cell Development Information Center

  77. Reflection Characteristics of Oxygen Molecule on Ionomer Surface Peer-reviewed

    Masataka Nakauchi, Takuya Mabuchi, Ikuya Kinefuchi, Hideki Takeuchi, Takashi Tokumasu

    ECS Transactions　75　(14)　615-621　2016/08/22

    DOI： 10.1149/07514.0615ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

  78. Numerical Analysis of Nanostructure Around Ferrous Ion in Hydrated Nafion Membrane Peer-reviewed

    Kiyoto Kawai, Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　75　(14)　695-701　2016/08/22

    DOI： 10.1149/07514.0695ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

  79. Molecular Dynamics Study on Proton Transport in Supported Nafion Ionomer Thin Films on Lennard-Jones Walls Peer-reviewed

    Joji Aochi, Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　75　(14)　607-614　2016/08/22

    DOI： 10.1149/07514.0607ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

  80. Molecular Dynamics Simulation of Oxygen Diffusivity, Solubility, and Permeability in Ionomer on Pt Surface Peer-reviewed

    Yuya Kurihara, Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　75　(14)　129-137　2016/08/22

    DOI： 10.1149/07514.0129ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

  81. Effect of Water Cluster Structure on Proton Transport in Proton-Exchange Membranes Using Reactive Molecular Dynamics Simulations Peer-reviewed

    Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　75　(14)　631-636　2016/08/22

    DOI： 10.1149/07514.0631ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

  82. A Molecular Dynamics Study of Transport Properties in Degraded Nafion Membranes Peer-reviewed

    Susumu Kono, Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　75　(14)　651-657　2016/08/22

    DOI： 10.1149/07514.0651ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

  83. Analysis of the oxygen scattering behaviour on ionomer surface in catalyst layer of PEFC Peer-reviewed

    Masataka Nakauchi, Takuya Mabuchi, Ikuya Kinefuchi, Hideki Takeuchi, Takashi Tokumasu

    Renewable Energy and Power Quality Journal　1　(14)　349-352　2016/05

    DOI： 10.24084/repqj14.315 　

    eISSN： 2172-038X

  84. Atomistic study of proton hopping mechanism in hydrated Nafion membrane Peer-reviewed

    Takuya Mabuchi, Takashi Tokumasu

    2014 IEEE International Nanoelectronics Conference, INEC 2014　2016/04

    DOI： 10.1109/INEC.2014.7460325 　

    ISSN： 2159-3523

  85. Analysis of the oxygen scattering behaviour on ionomer surface in catalyst layer of PEFC Peer-reviewed

    Masataka Nakauchi, Takuya Mabuchi, Ikuya Kinefuchi, Hideki Takeuchi, Takashi Tokumasu

    Renewable Energy & Power Quality Journal, European Association for the Development of Renewable energies, Environment and Power Quality　3　315　2016

  86. Molecular dynamics study of the effect of wettability of the carbon support on proton transport in Nafion ionomer thin films Peer-reviewed

    Joji Aochi, Takuya Mabuchi, Takashi Tokumasu

    JOURNAL OF THERMAL SCIENCE AND TECHNOLOGY　11　(3)　1-9　2016

    DOI： 10.1299/jtst.2016jtst0045 　

    ISSN： 1880-5566

  87. Molecular Simulation of Proton Conductivity in Nafion Membrane Contaminated with Ferrous Ion Peer-reviewed

    Kiyoto Kawai, Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　69　(17)　579-586　2015/09/14

    Publisher: The Electrochemical Society

    DOI： 10.1149/06917.0579ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

  88. Molecular Simulation of Oxygen Solubility and Diffusivity in Ionomer on Pt Surface Peer-reviewed

    Yuya Kurihara, Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　69　(17)　691-699　2015/09/14

    Publisher: The Electrochemical Society

    DOI： 10.1149/06917.0691ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

  89. Molecular Dynamics Study of Proton Transport in Modeled Water Cluster Structure of Polymer Electrolyte Membrane Peer-reviewed

    Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　69　(17)　723-729　2015/09/14

    Publisher: The Electrochemical Society

    DOI： 10.1149/06917.0723ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

  90. Effects of Water Structure on Proton Transport in Nafion Thin Films with Molecular Dynamics Simulations Peer-reviewed

    Joji Aochi, Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　69　(17)　715-721　2015/09/14

    Publisher: The Electrochemical Society

    DOI： 10.1149/06917.0715ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

  91. A modified two-state empirical valence bond model for proton transport in aqueous solutions Peer-reviewed

    Takuya Mabuchi, Akinori Fukushima, Takashi Tokumasu

    The Journal of Chemical Physics　143　(1)　2015/07/06

    DOI： 10.1063/1.4926394 　

    ISSN： 0021-9606

    eISSN： 1089-7690

  92. Effect of Structure of Nafion and Hydrocarbon Ionomer on Oxygen Solubility Peer-reviewed

    Yuya Kurihara, Takuya Mabuchi, Takashi Tokumasu

    Proceednigs of 5th European PEFC & H2 Forum, European Fuel Cell Conference　2015/07

  93. Molecular Dynamics Simulation of Proton Transport in Polymer Electrolyte Membrane Peer-reviewed

    Takuya Mabuchi, Takashi Tokumasu

    JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY　15　(4)　2958-2963　2015/04

    DOI： 10.1166/jnn.2015.9647 　

    ISSN： 1533-4880

    eISSN： 1533-4899

  94. Effect of bound state of water on hydronium ion mobility in hydrated Nafion using molecular dynamics simulations Peer-reviewed

    Takuya Mabuchi, Takashi Tokumasu

    JOURNAL OF CHEMICAL PHYSICS　141　(10)　2014/09

    DOI： 10.1063/1.4894813 　

    ISSN： 0021-9606

    eISSN： 1089-7690

  95. Molecular Simulation of Oxygen Permeation through Ionomer in Catalyst Layer Peer-reviewed

    Yuya Kurihara, Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　64　(3)　559-565　2014/08/18

    DOI： 10.1149/06403.0559ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

  96. An Improved EVB Model for Proton Transport in Polymer Electrolyte Membrane Peer-reviewed

    Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　64　(3)　699-704　2014/08/18

    DOI： 10.1149/06403.0699ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

  97. Numerical Analysis of Proton Conductivity in Hydrated Nafion Membrane Contaminated with Iron Ion Peer-reviewed

    Kiyoto Kawai, Takuya Mabuchi, Takashi Tokumasu

    POLYMER ELECTROLYTE FUEL CELLS 14　64　(3)　789-792　2014

    DOI： 10.1149/06403.0789ecst 　

    ISSN： 1938-5862

  98. A Revised EVB Model for Proton Transport in Hydrated Nafion Membrane Peer-reviewed

    Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　58　(1)　261-269　2013/08/31

    DOI： 10.1149/05801.0261ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

  99. Molecular Dynamics Study of Proton and Water Transport in Nafion Membrane Peer-reviewed

    Takuya Mabuchi, Takashi Tokumasu

    ASME 2013 11th International Conference on Nanochannels, Microchannels, and Minichannels　2013/06/16

    Publisher: American Society of Mechanical Engineers

    DOI： 10.1115/icnmm2013-73084 　

  100. Molecular Simulation of Proton and Water Transport in Hydrated Nafion Membrane Peer-reviewed

    Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　50　(2)　175-181　2013/03/15

    Publisher: The Electrochemical Society

    DOI： 10.1149/05002.0175ecst 　

    ISSN： 1938-5862

    eISSN： 1938-6737

  101. Molecular analysis of proton and water transport in the nanostructure of polymer electrolyte membrane Peer-reviewed

    Takuya Mabuchi, Takashi Tokumasu

    Transactions of the Japan Society of Mechanical Engineers, Part B　79　(807)　2446-2455　2013

    Publisher: Japan Society of Mechanical Engineers

    DOI： 10.1299/kikaib.79.2446 　

    ISSN： 0387-5016

  102. Large-scale Molecular Dynamics Simulations for Analyses of Transport Phenomena in Polymer Electrolyte Fuel Cell Peer-reviewed

    Tokumasu Takashi, Fukushima Akinori, Mabuchi Takuya, Sugaya Yuta

    Journal of Computer Chemistry, Japan　12　(1)　8-15　2013

    Publisher: Society of Computer Chemistry, Japan

    DOI： 10.2477/jccj.2012-0021 　

    ISSN： 1347-1767

    More details Close

    Computer simulation is a very powerful tool to analyze transport phenomena in the membrane electrode assembly (MEA) of polymer electrolyte fuel cells (PEFCs). In particular, there are many nanoscale structures in this flow field, and therefore the phenomena should be analyzed from the microscopic point of view rather than computational fluid dynamics. In this paper, we report large-scale molecular dynamics (MD) simulations to analyze these flows. In particular, dissociation phenomena of a hydrogen molecule on a Pt catalyst, transport phenomena of proton and water in a polymer electrolyte membrane (PEM), oxygen permeability of ionomers in a catalyst layer (CL), and transport phenomena of a water droplet in a nanopore were simulated, and their characteristics are discussed. In the analysis of the dissociation phenomena of the hydrogen molecule, it was found that the trend of dissociation probability as a function of impinging energy considering the motion of the molecule differs from that without considering the motion of the molecule. In the analysis of proton transfer in a PEM, the diffusion coefficients obtained by this simulation were consistent with the experimental data. In the analysis of oxygen permeability of ionomers, the dependence of water content on the permeability was estimated and the difference between ionomer on catalyst layer and that in bulk state was clarified. In the analysis of transport phenomena of a water droplet in a nanopore, we compared the results of our simulation with the macroscopic governing equation.

  103. Analysis of Proton and Water Transfer in PFSA Membrane by Molecular Dynamics Simulation Peer-reviewed

    Takuya Mabuchi, Takashi Tokumasu

    ECS Transactions　41　(1)　2115-2123　2011/10/04

    DOI： 10.1149/1.3635742 　

    ISSN： 1938-5862

    eISSN： 1938-6737

Show all ︎Show first 5

Misc. 39

  1. Effect of Salt Bridge Formation on Proton Transport in CNTs

    Akihiro Nakamura, Takuya Mabuchi

    ECS Meeting Abstracts　2024/11/22

    DOI： 10.1149/MA2024-02674608mtgabs 　

  2. Analysis of Transport Characteristics of Protons in Polymer Electrolyte Membranes in PEFC below Freezing Temperatures

    Hiroki Nishizawa, Takuya Mabuchi, Takashi Tokumasu

    ECS Meeting Abstracts　2024/11/22

    DOI： 10.1149/MA2024-02432899mtgabs 　

  3. ストレスセンサーの会合を制御する多様な相互作用の分子機構（Molecular mechanisms of multiple interactions regulating stress sensor assembly）

    63　(Suppl.1-2)　S380-S380　2023/10

    Publisher: (一社)日本生物物理学会

    ISSN： 0582-4052

    eISSN： 1347-4219

  4. (Invited) Synthesis of Ion-Endohedral Fullerenes by Plasma Implantation

    Hiroshi Ueno, Daiki Kitabatake, Koichi Utsugi, Takuya Mabuchi, Shinobu Aoyagi, Fuminori Misaizu

    ECS Meeting Abstracts　MA2023-01　(12)　1285-1285　2023/08/28

    Publisher: The Electrochemical Society

    DOI： 10.1149/MA2023-01121285mtgabs 　

    eISSN： 2151-2043

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    Endohedral metallofullerenes (EMFs), which are the hybrid materials consisting of fullerene cage and encapsulated metal(s), are one of the well-studied nanocarbon materials during the past 3 decades.[1] As a result of significant progress in the development of synthetic procedures and purification processes, a variety of different types of EMFs, such as mono-metallofullerenes, di-metallofullerenes and metal-cluster-fullerenes with various carbon-cage sizes, are currently available. We previously reported development of an efficient method to access EMFs, so-called plasma implantation.[2] This approach allowed us to achieve scalable synthesis of lithium-ion-encapsulated [60]fullerene Li+@C60 X−, a stable ionic form of lithium encapsulated fullerene. The compound can be regarded as “ion-endohedral fullerene” consisting of encapsulated ion, neutral fullerene cage and external counter anion X−, and it should not be categorized into general metallofullerenes because of its ion-pair structure. Despite the unique properties arising from its ionic natures, no other ionic metallofullerenes have been well studied so far.[3] For systematic and deeper studies on ion-endohedral fullerenes, we focused on Li+-endohedral [70]fullerene (Li+@C70) because C70 is the second abundant and therefore widely studied fullerene next to C60. The Li+@C70 was synthesized as PF6− and TFSI− (TFSI=bis(trifluoromethanesulfonyl)imide) salts using our improved plasma implantation method followed by oxidative purification process. 7Li NMR spectrum showed a sharp singlet signal at −32.81 ppm (vs LiCl/D2O standard) indicating that the Li+ was encapsulated in the C70 cage. 13C NMR spectrum showed 5 aromatic peaks, which evidenced the defectless C70 structure. In addition to the NMR signals originated from the Li+@C70 core, 19F and 31P NMR spectra showed clear signals assigned to each external counter anion. The structure of Li+@C70 was unambiguously confirmed by X-ray crystal structure analysis of the TFSI− salt. The crystal structure showed encapsulation of Li+ by C70 cage as well as the 1:1 ion-paired structure of the cationic Li+@C70 core and external TFSI− anion. Moreover, we also performed collision experiments using sodium plasma to synthesize sodium-ion-endohedral [60]fullerene. Laser desorption ionization (LDI) mass spectrum of the crude products showed signals at m/z= 720 and 743 assignable to the molecular ion of empty C60 and the Na+@C60, respectively. The target compound was isolated as TFSI− salt by oxidative purification process followed by electrolyte-added HPLC. There was only a mass peak at m/z= 743 after the purification, which evidenced the complete removal of empty C60. 23Na NMR spectrum showed a sharp singlet signal at −59.6 ppm (vs NaCl/D2O standard), evidenced the formation of the target Na+@C60. References [1] (a) Shinohara, H. Rep. Prog. Phys. 2000, 63, 843; (b) Popov, A. A. et al.Chem. Rev. 2013, 113, 5989. [2] Aoyagi, S. et al.Nature Chem. 2010, 2, 678. [3] Matsuo, Y. et al. Endohedral Lithium-Containing Fullerenes: Preparation, Derivatization, and Application; Springer: Singapore, 2017.

  5. Oxygen Transport Analysis Considering Surface Diffusion of Ionomer in Catalyst Layer of Polymer Electrolyte Fuel Cell

    堀智紀, 馬渕拓哉, 杵淵郁也, 徳増崇

    燃料電池シンポジウム講演予稿集(CD-ROM)　28th　2021

  6. Evaluation of the transport and structure characteristics of polymer electrolyte fuel cell by molecular simulations

    徳増崇, 馬渕拓哉

    燃料電池シンポジウム講演予稿集(CD-ROM)　28th　2021

  7. Coarse-grained Molecular Dynamics Study of Ionomer Dispersions in Water/Alcohol Solutions

    馬渕拓哉, 徳増崇

    日本伝熱シンポジウム講演論文集(CD-ROM)　57th　2020

    ISSN： 1346-1532

  8. Molecular dynamics study of cerium ion transport properties in polymer electrolyte membrane

    石川恭平, 馬渕拓哉, 徳増崇

    日本伝熱シンポジウム講演論文集(CD-ROM)　57th　2020

    ISSN： 1346-1532

  9. Molecular Dynamics Study of Surface Reaction Mechanisms in Chemical Vapor Deposition Processes.

    上根直也, 馬渕拓哉, 財津優, 安原重雄, 徳増崇

    日本伝熱シンポジウム講演論文集(CD-ROM)　57th　2020

    ISSN： 1346-1532

  10. Analysis of CVD/ALD thin film deposition mechanism by reactive molecular dynamics simulation and quantum chemical calculation

    徳増崇, 上根直也, 上根直也, 馬渕拓哉, 馬渕拓哉, 財津優, 安原重雄

    電子情報通信学会技術研究報告(Web)　120　(239(SDM2020 22-34))　2020

    ISSN： 2432-6380

  11. Molecular Dynamics Study of carbon diffusion inside iron under an electric field

    北快理, 馬渕拓哉, CHANTRENNE Patrice, 徳増崇

    数値流体力学シンポジウム講演論文集(CD-ROM)　34th　2020

    ISSN： 2433-2674

  12. Molecular Dynamics Study of Proton Transport in Nafion / Carbon Nanotubes Composite Membranes

    田中陸機, 馬渕拓哉, ZANG Yushi, HINDS Bruce, 徳増崇

    数値流体力学シンポジウム講演論文集(CD-ROM)　34th　2020

    ISSN： 2433-2674

  13. Molecular analysis of cerium ion transport in hydrated Nafion membrane

    石川恭平, 石川恭平, 馬渕拓哉, 馬渕拓哉, 徳増崇

    日本機械学会マイクロ・ナノ工学シンポジウム講演論文集(CD-ROM)　11th　2020

    ISSN： 2432-9495

  14. Molecular Dynamics Study of Ionomer Thin Film Structures in Catalyst Layers

    馬渕拓哉

    燃料電池シンポジウム講演予稿集　27th　2020

  15. Analysis of Transport and Structure Characteristics of Polymer Electrolyte Fuel Cell by Molecular Simulations

    徳増崇, 馬渕拓哉

    燃料電池シンポジウム講演予稿集　27th　2020

  16. Analysis of the Influence of Cerium Ions on Mass Transport Properties in Polymer Electrolyte Membrane by Molecular Dynamics Simulation

    Kyohei Ishikawa, Takuya Mabuchi, Takashi Tokumasu

    ECS Meeting Abstracts　MA2019-02　(34)　1499-1499　2019/09/01

    Publisher: The Electrochemical Society

    DOI： 10.1149/ma2019-02/34/1499 　

    eISSN： 2151-2043

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    Polymer electrolyte fuel cells (PEFCs) are highly expected as a promising technology for stationary power generation, mobile electronics, and hybrid engines in automobiles. However, durability is one of the critical problems for practical use. Chemical decomposition of polymer electrolyte membrane (PEM) by hydroxyl radicals generated from hydrogen peroxide generated during PEFCs operation has been reported as one of the causes of PEFCs degradation, and as a countermeasure, a method of adding cerium ions into the PEM has been studied and has been applied to practical use. The distribution of cerium ions in PEM and the influence of cerium ions on mass transport properties in the membrane has not been confirmed, and it is difficult to analyze the phenomenon that occurs inside PEM with nanostructure by experiment, so analysis by simulation is required. As an example, we describe the influence on proton transport properties. Proton transport properties are important for the improvement of efficiency of PEFCs, and it is greatly influenced by the structure in PEM. In the PEM, it is known that solvent molecules gather around hydrophilic groups in the polymer to form a structure called water cluster. Inside this water cluster, proton conduction by the fast spreading grotthuss mechanism become dominant. Therefore, it is very important to evaluate proton transport properties in relation to the structure of water cluster. In this study, molecular dynamics (MD) simulations have been performed for analysis of structure and proton transport properties in PEM containing cerium ions. PEM consists of polymer chains, cerium ions and solvent molecules, which are water molecules and hydronium ions. In all simulations, Nafion chain, which has the chemical structure with EW=1114, has been employed. Water content λ, which indicates the ratio of solvent molecules to sulfonic groups in Nafion, was changed to 3, 6, 9, 12. Four polymer chains and 40 hydronium ions were placed in the simulation box to ensure charge neutrality, reducing 3 hydronium ions per cerium ion. The number of cerium was varied to be from 0% to 20% of the number of sulfonic groups of Nafion. The annealing process was applied in order to equilibrate the system. Sampling time was 24 ns. The temperature in the system was 350 K. We have obtained diffusion coefficient of proton as transport property analysis and radial distribution function (RDF), coordination number, number of cluster, and cluster size as structural property analysis. At low water content, diffusion coefficient of protons increases by adding cerium ions. It was also found that at low water content, cerium ions were present around sulfonic groups and the number of clusters increased and the cluster size decreased as the number of cerium ions increased. From the above, at low water content, cerium ions attract the surrounding water molecules and clusters are connected to make better diffusion path of protons. At high water content, diffusion coefficient of protons decreases by adding cerium ions. Also, the distribution of cerium ions spreads not only around sulfonic groups but also within clusters. Cluster size is large compared to that at low water content and it is not affected by in the number of cerium ions. From the above, at high water content, clusters are grown to a sufficient size with or without cerium ions. And, due to the presence of highly charged cerium ions in the cluster, it repulses with protons having the same positive charge, thereby reducing the diffusion of protons. In addition, after long-term operation of PEFC, it is reported that the distribution of cerium ions in PEM concentrate on the cathode side and PEM degrades. Therefore, as the future work, we investigate the dominant factor of cerium ion transport in PEM.

  17. Molecular Analysis of Ionomer Aggregate Structures During Evaporation Process of Water/Alcohol Solutions

    馬渕拓哉, 馬渕拓哉, 徳増崇

    日本機械学会年次大会講演論文集(CD-ROM)　2019　2019

    ISSN： 2424-2667

  18. 触媒層微小流路における酸素輸送現象の分子論的解析

    中内将隆, 馬渕拓哉, 吉本勇太, 金子敏宏, 杵淵郁也, 武内秀樹, 徳増崇

    日本伝熱シンポジウム講演論文集(CD-ROM)　56th　2019

    ISSN： 1346-1532

  19. 分子シミュレーションによる燃料電池内部の水和状態と物質輸送特性の相関の解析

    徳増崇, 馬渕拓哉

    日本分析化学会年会講演要旨集　67th　50　2018/08/29

  20. PEFCの物質輸送特性と構造特性の相関に関する分子論的研究

    徳増崇, 馬渕拓哉

    燃料電池シンポジウム講演予稿集　25th　40‐43　2018/05/17

  21. MDシミュレーションを用いたアイオノマー薄膜の構造およびプロトン輸送の解析

    小林光一, 馬渕拓哉, 井上元, 徳増崇

    燃料電池シンポジウム講演予稿集　25th　197‐200　2018/05/17

  22. 触媒インク中のアイオノマー分散構造に関する分子論的解析

    馬渕拓哉, 徳増崇

    燃料電池シンポジウム講演予稿集　25th　205‐206　2018/05/17

  23. PEFC触媒層における酸素拡散機構の分子論的解析

    中内将隆, 馬渕拓哉, 吉本勇太, 金子敏弘, 杵淵郁也, 武内秀樹, 徳増崇

    数値流体力学シンポジウム講演論文集(CD-ROM)　32nd　2018

    ISSN： 2433-2674

  24. アイオノマー表面における酸素分子表面拡散現象の分子論的解析

    中内将隆, 馬渕拓哉, 吉本勇太, 金子敏宏, 杵淵郁也, 武内秀樹, 徳増崇

    日本機械学会年次大会講演論文集(CD-ROM)　2018　2018

    ISSN： 2424-2667

  25. 粗視化分子動力学法を用いた水・アルコール混合溶液中におけるアイオノマー分散現象の解析

    馬渕拓哉, 徳増崇

    日本伝熱シンポジウム講演論文集(CD-ROM)　55th　ROMBUNNO.B121　2018

    ISSN： 1346-1532

  26. 分子動力学法を用いたPEFCアイオノマーにおける酸素透過特性の解析

    栗原祐也, 馬渕拓哉, 徳増崇

    日本機械学会年次大会講演論文集(CD-ROM)　2017　ROMBUNNO.J0620303　2017/09/02

  27. PEFC触媒層アイオノマー表面における酸素分子散乱挙動の解析

    中内将隆, 馬渕拓哉, 堀琢磨, 吉本勇太, 杵淵郁也, 武内秀樹, 徳増崇

    日本機械学会年次大会講演論文集(CD-ROM)　2017　ROMBUNNO.J0620304　2017/09/02

  28. 水・NPA混合溶液中におけるアイオノマー分散構造に関する分子論的解析

    馬渕拓哉, 徳増崇

    日本機械学会年次大会講演論文集(CD-ROM)　2017　ROMBUNNO.J0620301　2017/09/02

  29. 鉄(II)イオン混入時の水和高分子電解質膜内部のナノ構造の変化の評価

    川井喜与人, 馬渕拓哉, 徳増崇

    日本機械学会年次大会講演論文集(CD-ROM)　2017　ROMBUNNO.J0620302　2017/09/02

  30. J0560104 Analysis of Proton Transport Phenomena in Polymer Electrolyte Membrane Using Molecular Dynamics Simulations

    MABUCHI Takuya, TOKUMASU Takashi

    Mechanical Engineering Congress, Japan　2015　"J0560104-1"-"J0560104-3"　2015/09/13

    Publisher: The Japan Society of Mechanical Engineers

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    The effects of water cluster structures on the PT properties have been investigated using reactive molecular dynamics (MD) simulations. The two-state empirical valence bond (aTS-EVB) model was used to allow proton transport (PT) phenomena including the Grotthuss mechanism to be simulated within the simplicity of the theoretical framework in MD simulations. The systems were constructed to reproduce the experimentally proposed hydrophilic cluster structures (the cylinder model, the lamellar model, and the sphere-rod model) in the Nafion systems. The diffusion coefficients in each dimension were estimated to characterize PT properties. It was found that proton diffusion strongly correlates with the cluster size as well as the type of cluster models. The proton diffusion in the lamellar model is higher than that in the other two types of models when the water volumes are the same. In addition, the rod radius in the sphere-rod model, i.e., the bottleneck of the cluster domain, strongly affects the proton diffusion, suggesting that the rod radius, regardless of the sphere radius, is a dominant factor for the proton diffusion in the sphere-rod model.

  31. J0560106 Oxygen Permeability in Cathodic Ionomer Using Different Types of Polymer Electrolyte Membranes

    KURIHARA Yuya, MABUCHI Takuya, TOKUMASU Takashi

    Mechanical Engineering Congress, Japan　2015　"J0560106-1"-"J0560106-4"　2015/09/13

    Publisher: The Japan Society of Mechanical Engineers

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    Using two different types of ionomers which are composed of perfluorosulfonic acid (PFSA) and hydrocarbon (HC), we constructed systems of the ionomers on Pt catalyst surface, and investigated water content dependence on oxygen permeability in the ionomers using molecular dynamics simulations. We have found that the oxygen permeability of the PFSA ionomer is better than that of the HC ionomer. Moreover, the oxygen permeability decreases as water content increases in the both ionomers. Next, we analyzed density distributions of the ionomer components and oxygen solubility in the ionomers. As a result, in the PFSA ionomer, the oxygen permeability decreases because the oxygen solubility decreases due to the increase in the solvent molecules. On the other hand, in the HC ionomer, the solvent molecules accumulate on the surface of high-density polymers and block the oxygen permeation.

  32. J0560105 Molecular Dynamics Simulations of Proton Transport in Cathode Catalyst Layer of PEFC

    AOCHI Joji, MABUCHI Takuya, TOKUMASU Takashi

    Mechanical Engineering Congress, Japan　2015　"J0560105-1"-"J0560105-4"　2015/09/13

    Publisher: The Japan Society of Mechanical Engineers

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    We have investigated proton transport property in polymer thin films in cathode catalyst layer (CL) of polymer electrolyte fuel cell using molecular dynamics simulations to characterize nanoscopic flow phenomena observed in CL. In the CL, polymer thin films cover supported carbon, and it is well known that the wettability of supported carbon depends on operating environments and materials. Therefore we have focused on the effect of the wettability of supported carbon on the structure of polymer thin films and proton transport. In this study, three different wettability surfaces, which are hydrophobic, intermediate, and hydrophilic, respectively, were used. It was found that the structure of polymer thin films strongly depends on the wettability of surface. Especially, the distribution of water molecules is different depending on the characteristic of each surface, leading to distinctive proton transport property because water clusters are served as a proton conductive path. A correlation between the structure of polymer thin films and the proton transport was also discussed.

  33. Molecular Simulation of Oxygen Permeability through Ionomer in PEFC

    Kurihara Yuya, Mabuchi Takuya, Tokumasu Takashi

    The Computational Mechanics Conference　2014　(27)　703-704　2014/11/22

    Publisher: The Japan Society of Mechanical Engineers

    ISSN： 1348-026X

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    Using two different types of ionomers which are comprised of Nafion and hydrocarbon, we constructed systems of the ionomers on Pt catalyst surface, and investigated water content dependence on oxygen permeability in the ionomers using molecular dynamics simulations. We have found that the oxygen permeability of the Nafion-based ionomer is better than that of the hydrocarbon-based ionomer. Furthermore, the number of permeated oxygen molecules decreases with increasing water content on the both ionomers. Moreover, we analyzed density distributions of the ionomer components and solubility distributions of oxygen in the ionomers. As the results, in the ionomer-gas interface and bulk region of the both ionomers, the solvent molecules which increase as water content increases, block the oxygen permeation. In the ionomer-Pt interface of Nafion-based ionomer, the solvent occupies the pathways for oxygen permeation, while in the interface of hydrocarbon-based ionomer, the solvent which are piled up on the surface of high-density polymers, blocks the oxygen permeation.

  34. J0610101 Numerical Analysis of Proton Conductivity in Polymer Electrolyte Membrane Contaminated with metal ion

    KAWAI Kiyoto, MABUCHI Takuya, TOKUMASU Takashi

    Mechanical Engineering Congress, Japan　2014　"J0610101-1"-"J0610101-4"　2014/09/07

    Publisher: The Japan Society of Mechanical Engineers

    ISSN： 2424-2667

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    We performed a numerical analysis of the influences of contaminated metal ion on the dynamic properties of proton in a polymer electrolyte membrane (PEM). It was revealed that the nanostructure of the PEM was changed greatly with increasing the concentration of ferric ions. The diffusion coefficient of hydronium ions increases larger at higher water contents with increasing the concentration of ferric ions because of the lower concentration of cations. At higher water contents, the hydronium diffusion coefficient increases largely because ferric ions reduce the electrostatic interactions between hydronium ions and sulfonate groups. At lower water contents, by contrast, the structures between ferric ions and sulfonate groups hinder the hydronium motions resulting in a small increase in the hydronium diffusion coefficient.

  35. J0610102 Oxygen permeability in ionomer on catalyst layer

    KURIHARA Yuya, MABUCHI Takuya, TOKUMASU Takashi

    Mechanical Engineering Congress, Japan　2014　"J0610102-1"-"J0610102-4"　2014/09/07

    Publisher: The Japan Society of Mechanical Engineers

    ISSN： 2424-2667

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    Using two different types of ionomers which are composed of Nafion and hydrocarbon (HC), we constructed systems of the ionomers on Pt catalyst surface, and investigated water content dependence on oxygen permeability in the ionomers using molecular dynamics simulations. We have found that the oxygen permeability of the Nafion-based ionomer is better than that of the HC-based ionomer. Moreover, the number of permeated oxygen molecules decreases as water content increases in the both ionomers. Additionally, we analyzed density distributions of the ionomer components and oxygen, and solubility distributions of oxygen in the ionomers. As the results, in the ionomer-Pt interface of the Nafion-based ionomer, the pathways for oxygen permeation, that are voids in the ionomer, decrease with increasing the solvent molecules because the voids are occupied by the solvent molecules. On the other hand, in the ionomer-Pt interface of the HC-based ionomer, the solvent molecules accumulate on the surface of high-density polymers and block the pathways of oxygen.

  36. 6PM1-D-2 A Molecular Dynamics Study of Proton Transport mechanism in Polymer Electrolyte Membrane

    Mabuchi Takuya, Tokumasu Takashi

    2013　(5)　151-152　2013/11/04

    Publisher: The Japan Society of Mechanical Engineers

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    We have performed an atomistic analysis of the transport of hydronium ions and water molecules in the nanostructure of hydrated Nafion membrane by systematically changing the hydration level using classical molecular dynamics simulations. The new empirical valence bond (EVB) model is developed based on the previous study of EVB model reported by Walbran et al. in order to improve the description of proton mobility in both aqueous and Nafion environments. A large contribution of Grotthuss mechanism for the diffusion of hydronium ions has been found at high water contents and this implies the important impact of Grotthuss mechanism in the membrane as well as in the bulk aqueous solutions.

  37. J061032 Analysis of Water and Proton Transport in PEM by Molecular Dynamics Simulation

    MABUCHI Takuya, TOKUMASU Takashi

    Mechanical Engineering Congress, Japan　2013　"J061032-1"-"J061032-4"　2013/09/08

    Publisher: The Japan Society of Mechanical Engineers

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    We have performed an atomistic analysis of the vehicular transport of hydronium ions and water molecules in the nanostructure of hydrated Nafion membrane by systematically changing the hydration level using classical molecular dynamics simulations. The new empirical valence bond (EVB) model is developed based on the previous study of EVB model reported by Walbran et al. in order to improve the description of proton mobility in both aqueous and Nafion environments. In addition to determination of diffusion coefficients of hydronium ions and water molecules as a function of hydration level as a dynamical analysis calculated by mean square displacement, we have also calculated radial distribution functions of hydronium ions and water molecules around the first solvation shell of sulfonate groups for structural analysis. A large contribution of Grotthuss mechanism for the diffusion of hydronium ions has been found at λ= 6 and this implies the important impact of Grotthuss mechanism in the membrane as well as in the bulk aqueous solutions.

  38. J056031 Analysis of Transport Phenomena of Water and Proton in Hydrated Nation Membrane by Molecular Dynamics Method

    MABUCHI Takuya, TOKUMASU Takashi

    Mechanical Engineering Congress, Japan　2012　"J056031-1"-"J056031-3"　2012/09/09

    Publisher: The Japan Society of Mechanical Engineers

    ISSN： 2424-2667

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    We have performed an atomistic analysis of the vehicular transport of hydronium ions and water molecules in the nanostructure of hydrated Nafion membrane by systematically changing the hydration level using classical molecular dynamics simulations. The models of Nafion membrane based on DREIDING force field with modification of torsion potential are proposed and validated by comparing the density, water diffusivity, and Nafion morphology with experimental data. The simulated final density agrees with experiment within 1.3 % for various water contents and the trends that density decreases with increasing hydration level are reproduced. In addition to determination of diffusion coefficients of liquid molecules as a function of hydration level for dynamical analysis, we have also implemented the cluster analysis of liquid molecules for structural insight. The cluster analysis provides insights into the network formation of water channel at water content I = 6. The diffusion coefficient of water molecules is found to be in good agreement with experimental data. The diffusion coefficient of hydronium ions has showed that general trends in the experimental data are reproduced although the classical models have the limitation of hydronium dynamics.

  39. S053022 Analysis of Proton and Water Transferring Property within Polyelectrolyte Membrane in PEFC

    MABUCHI Takuya, TOKUMASU Takashi

    Mechanical Engineering Congress, Japan　2011　"S053022-1"-"S053022-3"　2011/09/11

    Publisher: The Japan Society of Mechanical Engineers

    ISSN： 2424-2667

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    Protons transfer in polyelectrolyte membrane by both Vehicle and Grotthus mechanism. Grotthus mechanism hasn't been broadly researched because of its complexity. This paper analyzes proton transfer behavior in Nafion membrane using MD simulation with both Vehicle and Grotthus mechanism. To treat Grotthus mechanism, Empirical Valence Bond (EVB) method is used. Also, distribution of water molecules in the membrane is an important factor that improves the efficiency of the PEFC. Therefore, water transfer behavior caused by electro-osmotic flow in the membrane is calculated by replicating electro-osmotic flow with constant barycentric velocity of oxonium ions. The both simulation results describe the structure and transport property of oxonium ions and water molecules.

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Books and Other Publications 23

  1. 10周年誌 国際青少年サイエンス交流事業 さくらサイエンスプログラム（2014-2023）

    馬渕拓哉

    国立研究開発法人科学技術振興機構（JST）さくらサイエンスプログラム推進本部　2025/02

  2. 新たな出会いと研究テーマの変遷

    馬渕 拓哉

    学術変革領域研究(A)「分子サイバネティクス」　2024/06

  3. 流友会会報

    馬渕 拓哉

    2024/03

  4. ナノスケールの流れを可視化し、精密な分子設計を目指す

    馬渕 拓哉

    河合塾　2024/03

  5. 人工相分離構造体による可逆性流動場の制御と分子論的理解

    馬渕拓哉

    月刊「細胞」2024年2月号・ニューサイエンス社　2024/01/20

  6. Discovering New Perspectives and Creativity Through Interdisciplinary Fusion Beyond the Boundaries of Fuel Cells

    T. Mabuchi

    2023/10

  7. DNAナノポアを人工細胞膜に挿入する新技術-生物と機械をつなぐインターフェース

    庄司観, 馬渕拓哉

    化学同人　2023/09/19

  8. 特別連載 科学技術振興機構『さくらサイエンスプログラム』友情と感激 第365回

    馬渕 拓哉

    文教ニュース社　2023/09

  9. 研究最前線

    庄司 観, 馬渕 拓哉

    学術変革領域研究(A)「分子サイバネティクス」　2023/09

  10. Analysis of Ion Transport through DNA Nanopores using Molecular Dynamics Simulations

    Takuya Mabuchi, Jun Takahashi

    2023/08/25

    DOI： 10.34565/seibutsukogaku.101.8_418 　

  11. 参画研究者紹介 公募班

    馬渕 拓哉

    学術変革領域研究(A)「分子サイバネティクス」　2023/06

  12. 特別連載 科学技術振興機構『さくらサイエンスプログラム』友情と感激 第261回

    馬渕 拓哉

    文教ニュース社　2021/06

  13. Analysis of Oxygen Transport Resistance in Catalyst Layer of Polymer Electrolyte Fuel Cell Based on Molecular Scattering Phenomena

    2021

  14. Proton Transport in Polymer Electrolyte Membranes: A Reactive Molecular Dynamics Study

    Takuya Mabuchi

    2020/10

    DOI： 10.11436/mssj.22.310 　

  15. Molecular Dynamics Study of Ionomer Thin Film Structures in Catalyst Layers

    T. Mabuchi, T. Tokumasu

    2020/07

  16. Polymer Dispersions in Solutions: A Coarse-Grained Molecular Dynamics Study

    Takuya Mabuchi

    2020/07

    DOI： 10.11436/mssj.22.227 　

  17. 材料科学分野における日本の先端的分子シミュレーション技術について学ぶ体験交流

    馬渕 拓哉

    JST国際青少年サイエンス交流事業さくらサイエンスプログラム　2020

  18. Analysis of Oxygen Transport Resistance in Catalyst Layer of Polymer Electrolyte Fuel Cell Based on Molecular Scattering Phenomena

    中内将隆, 馬渕拓哉, 吉本勇太, 金子敏宏, 杵淵郁也, 武内秀樹, 徳増崇

    2020

  19. 第26回燃料電池シンポジウム パネル討論 50年後の燃料電池－シニアと若手に聞く50年前と50年後の燃料電池－

    難波江 裕太, 太田 健一郎, 小関 和雄, 吉武 優, 田中 学, 白仁田 沙代子, 馬渕 拓哉

    燃料電池開発情報センター　2019/07

  20. Reports of the Institute of Fluid Science, Tohoku University: Vol. 29

    TOKUMASU Takashi, MABUCHI Takuya

    Institute of Fluid Science, Tohoku University　2018/02

  21. 触媒層内酸素輸送抵抗に対する表面散乱の影響

    中内将隆, 馬渕拓哉, 堀琢磨, 吉本勇太, 杵淵郁也, 武内秀樹, 徳増崇

    2017/11

  22. Molecular Dynamics Study of Proton Transport in Cathode Catalyst Layer of PEFC (in Japanese)

    J. Aochi, T. Mabuchi, T. Tokumasu

    2016/01

  23. Molecular analysis of proton and water transport in the nanostructure of polymer electrolyte membrane

    Takuya Mabuchi, Takashi Tokumasu

    Japan Society of Mechanical Engineers　2013

    DOI： 10.1299/kikaib.79.2446 　

Show all Show first 5

Presentations 312

  1. エミッタ電極からのイオン引き出し過程を対象とした分子動力学計算

    眞柄元徳, 馬渕拓哉, 鷹尾祥典

    日本航空宇宙学会第57期年会講演会　2026/04/15

  2. グラフェンナノチャネル内のプロトン輸送に関する分子論的解析

    小林恒平, 馬渕拓哉

    日本機械学会東北支部第61期総会・講演会　2026/03/16

  3. DNAナノポアの輸送特性における内壁疎水化の影響調査

    山口愛斗, 東保永遠, 平野太一, 赤井大夢, 馬渕拓哉, 庄司観, 佐藤佑介

    第9回分子ロボティクス年次大会　2026/03/12

  4. DNAナノポア内部の疎水基がイオン・小分子輸送に与える影響の分子論的解析

    平野太一, 佐藤佑介, 赤井大夢, 庄司観, 馬渕拓哉

    第9回分子ロボティクス年次大会　2026/03/12

  5. エラスチン様ポリペプチドの疎水性が液-液相分離液滴の構造およびRNA取込みに与える影響の分子論的解析

    竹ケ原陽斗, 馬渕拓哉

    第9回分子ロボティクス年次大会　2026/03/12

  6. Molecular Dynamics Study of DNA Membrane Penetration via Lipoplexes and Hydrophobic Modification of DNA International-presentation

    S. Kurosawa, T. Mabuchi

    Biophysical Society Annual Meetings (BPS 2026)　2026/02/24

  7. Protonation-Dependent Uptake and Emergent Chloride Gating Underpin Fluoride Selectivity in the CLCF F⁻/H⁺ Antiporter International-presentation

    A. Nakamura, T. Mabuchi

    Biophysical Society Annual Meetings (BPS 2026)　2026/02/23

  8. Molecular Simulations for Rational Design of Artificial Biomolecular Systems Invited

    Takuya Mabuchi

    Biothermology Workshop 2025　2025/12/25

  9. DNA-based macromolecular condensates: Modulation through molecular interactions International-presentation

    Y. Sato, H. Ohno, S. Kai, J. Kijima, Y. Ochi, M. Shoji, J. Taira, T. Mabuchi

    The International Chemical Congress of Pacific Basin Societies 2025 (Pacifichem 2025)　2025/12/17

  10. Physical insertion of a single DNA origami nanopore into liposomal membranes International-presentation

    T. Morikawa, T. Mabuchi, H. Akai, S. Okada, Y. Izawa, H. Koiwa, K. Shoji

    The International Chemical Congress of Pacific Basin Societies 2025 (Pacifichem 2025)　2025/12/17

  11. A Molecular Dynamics Study on the Transport Mechanism of CO2 in Hydrated Moisture Swing Adsorbent International-presentation International-coauthorship

    P.S. Naik, S. Sakaida, Y. Sakai, K. Tanaka, T. Mabuchi

    The International Chemical Congress of Pacific Basin Societies 2025 (Pacifichem 2025)　2025/12/18

  12. Design and Control of Artificial Biomolecular Systems Using Molecular Simulations International-presentation Invited

    Takuya Mabuchi

    The International Chemical Congress of Pacific Basin Societies 2025 (Pacifichem 2025)　2025/12/18

  13. 疎水化DNAのリポプレックスを介した膜貫通挙動に関する分子動力学的解析

    黒澤秀人, 馬渕拓哉

    第39回数値流体力学シンポジウム　2025/12/17

  14. MHz帯で振動する脂質単分子膜の理論解析と分子動力学計算

    Nguyen Nam Quoc, 武石直樹, 馬渕拓哉, 金川哲也

    第36回バイオフロンティア講演会　2025/12/07

  15. Atomistic Insights into Solute Behavior in Ni–Ce Nitrate Precursor Droplets Relevant to Flame Spray Pyrolysis International-presentation

    N. Minegishi, T. Nagasawa, H. Kosaka, T. Mabuchi

    2025 MRS Fall Meeting & Exhibit,　2025/12/02

  16. 分子動力学計算を用いたエレクトロスプレースラスタのイオンビーム特性解析

    眞柄元徳, 馬渕拓哉, 鷹尾祥典

    第69回宇宙科学技術連合講演会　2025/11/27

  17. “DNA ナノポア内部の疎水基修飾が小分子輸送に与える影響の分子論的解析

    平野太一, 佐藤佑介, 赤井大夢, 庄司観, 馬渕拓哉

    第39回分子シミュレーション討論会　2025/11/25

  18. 分子動力学解析によるナノチャネル内塩橋形成がプロトン輸送機構に及ぼす影響の解明

    仲村陽宏, 馬渕拓哉

    第39回分子シミュレーション討論会　2025/11/25

  19. Molecular Simulation of CO2 Permeation through Microalgae Lipid Membrane International-presentation International-coauthorship

    F.P. Nasution, F. Yulia, Nasruddin, T. Mabuchi

    22nd International Conference on Flow Dynamics (ICFD2025)　2025/11/12

  20. Green Petroleum Coke as CO2/CH4 Separation in Natural Gas Processing Industry International-presentation International-coauthorship

    F. Yulia, S.A. Pradanawati, M. Yusril, T. Mabuchi

    22nd International Conference on Flow Dynamics (ICFD2025)　2025/11/12

  21. Calculation of Surface Tension Field of Lipid Monolayer Under High Strain Rate International-presentation

    Q.N. Nguyen, T. Mabuchi, T. Kanagawa

    22nd International Conference on Flow Dynamics (ICFD2025)　2025/11/12

  22. Molecular Dynamics Simulations of the Effect of Bulky Substituents at the N3 Position of Imidazolium-Functionalized Poly (p-phenylene oxide) International-presentation International-coauthorship

    T.T. Letsau, L. Malepe, T. Mabuchi, P.F. Msomi

    22nd International Conference on Flow Dynamics (ICFD2025)　2025/11/12

  23. Characteristics of Gas-Liquid Interfacial Pulsed Discharge Plasmas International-presentation

    K. Takahashi, N. Takeuchi, T. Mabuchi

    22nd International Conference on Flow Dynamics (ICFD2025)　2025/11/11

  24. Mechanistic insights into the interface-specific self-assembly of fungal functional amyloid RolA International-presentation

    N. Takahashi, T. Mabuchi, Y. Terauchi, T. Tanaka, A. Yoshimi, H. Yabu, K. Abe

    22nd International Conference on Flow Dynamics (ICFD2025)　2025/11/12

  25. Molecular Dynamics Analysis of Hydrophobic Modified DNA Membrane Penetration via Lipofection International-presentation

    S. Kurosawa, T. Mabuchi

    22nd International Conference on Flow Dynamics (ICFD2025)　2025/11/10

  26. Molecular Analysis of the Relationship between the Structures around Functional Groups and Transport Properties inside a Polymer Electrolyte Membrane in PEFC under Subzero Conditions International-presentation

    H. Nishizawa, T. Mabuchi, T. Tokumasu

    248th Electrochemical Society Meeting,　2025/10

  27. Molecular Simulations for Designing Artificial Biomolecular Systems International-presentation

    T. Mabuchi

    Interdisciplinary Exchange Workshop for Future of All Asian Countries (IEWF-AAC)　2025/10/09

  28. Molecular Analysis of the Correlation Between Functional Group Modifications Inside DNA Channels and Ion Transport Properties

    T. Hirano, H. Akai, Y. Sato, K. Shoji, T. Mabuchi

    2025/09/24

  29. 氷点下条件における高分子電解質膜中の物質輸送性と内部状態の相関に関する分子論的解析

    西澤裕紀, 馬渕拓哉, 徳増崇

    日本機械学会2025年度年次大会

  30. DNA nanopore sensor with adjustable ATP detection range by applied potential International-presentation

    H. Akai, T. Hirano, T. Mabuchi, K. Shoji

    ACS Fall 2025　2025/08

  31. 化学プローブ開発によるタンパク質凝集性の網羅解析

    佐藤伸一, 闐闐孝介, 藤村千鶴, 森陽音, 鈴木ラファエル麦, 川越聡一郎, 馬渕拓哉, 齋尾智英, 袖岡幹子

    日本プロテオ―ム学会2025年大会　2025/08/08

  32. タンパク質凝集性構造に対する化学プローブの開発

    佐藤伸一, 闐闐孝介, 藤村千鶴, 森陽音, 鈴木ラファエル麦, 川越聡一郎, 馬渕拓哉, 齋尾智英, 袖岡幹子

    第57回若手ペプチド夏の勉強会　2025/08

  33. Molecular Analysis of the Relationship between Water Clusters and Proton Diffusion Properties inside a Polymer Electrolyte Membrane in PEFC under Subzero Conditions International-presentation

    H. Nishizawa, T. Mabuchi, T. Tokumasu

    EFCF 2025: Fuel Cells, Electrolysers & H2 Processing,　2025/07

  34. 人工生体分子システムの設計に向けた分子シミュレーション Invited

    馬渕拓哉

    化学工学会第56回秋季大会　2025/06/16

  35. タンパク質凝集プローブを活用した抗体劣化の部位レベル解析

    佐藤伸一, 小垣考弘, 闐闐孝介, 菅野杏奈, 馬渕拓哉, 齋尾智英, 斎藤かなえ, 森陽音, 藤村千鶴, 川越聡一郎, 袖岡幹子, 川北哲也, 鈴木信幸

    日本ケミカルバイオロジー学会第19回年会　2025/06/05

  36. 内壁にアルキル鎖を有する疎水化DNAナノポアの構築

    佐藤佑介, 東保永遠, 平野太一, 赤井大夢, 馬渕拓哉, 庄司観

    化学とマイクロ・ナノシステム学会第51回研究会（CHEMINAS 51）　2025/05/17

  37. PEFC電極スラリーの誘電分光測定と緩和解析

    大家初芽, 川崎瞭, 馬渕拓哉, 鈴木崇弘, 津島将司

    第62回日本伝熱シンポジウム　2025/05/17

  38. Analysis of oxygen permeability of aromatic hydrocarbon-based ionomers using molecular dynamics simulation International-presentation

    H. Suzuki, T. Mabuchi, T. Tokumasu

    HTSJ International Heat Transfer Symposium　2025/05/14

  39. Effect of amino acid modifications on salt bridge formation and proton dynamics within CNTs International-presentation

    A. Nakamura, T. Mabuchi

    HTSJ International Heat Transfer Symposium　2025/05/17

  40. Evolution of salt clusters in evaporating droplets containing metal precursors under high-temperature environments: A molecular dynamics simulation study International-presentation

    N. Minegishi, T. Nagasawa, H. Kosaka, T. Mabuchi

    HTSJ International Heat Transfer Symposium　2025/05/17

  41. Molecular Dynamics Study on Surface Tension Model for Phospholipid Coated (Micro)bubble Ultrasound Contrast Agents International-presentation

    Q.N. Nguyen, T. Mabuchi, T. Kanagawa

    The 12th International Conference on Multiphase Flow (ICMF 2025)　2025/05/13

  42. リポフェクションにおけるDNA疎水化が膜挙動に与える影響の分子論的解析

    黒澤秀人, 馬渕拓哉

    日本伝熱学会東北支部春季講演会　2025/05/10

  43. 生体分子ナノ流動現象に関する分子シミュレーション Invited

    馬渕拓哉

    日本伝熱学会東北支部春季講演会　2025/05/10

  44. エレクトロスプレースラスタのイオン引き出しを対象とした分子動力学計算

    眞柄元徳, 馬渕拓哉, 鷹尾祥典

    日本航空宇宙学会第56期年会講演会　2025/04/04

  45. Molecular analysis of ion transport in DNA channels modified with internal functional groups for biosensors International-presentation

    T. Hirano, H. Akai, Y. Sato, K. Shoji, T. Mabuchi

    The Nanopore Meeting 2025　2025/03/15

  46. Molecular analysis of ion transport inside nanopores toward a biomimic proton channel International-presentation

    A. Nakamura, T. Mabuchi

    The Nanopore Meeting 2025　2025/03/15

  47. 人工DNAチャネル内部の疎水性修飾がイオン輸送に及ぼす影響に関する分子論的解析

    平野太一, 赤井大夢, 佐藤佑介, 庄司観, 馬渕拓哉

    第38回数値流体力学シンポジウム　2024/12/13

  48. CNT内部における官能基の塩橋形成がプロトン輸送に及ぼす影響

    仲村陽宏, 馬渕拓哉

    第38回分子シミュレーション討論会　2024/12/02

  49. DNAナノポアを用いた細胞分泌計測を目指して

    赤井大夢, 平野太一, 馬渕拓哉, 庄司観

    第41回「センサ・マイクロマシンと応用システム」シンポジウム　2024/11

  50. Multiscale Molecular Simulations for Biomolecular Systems International-presentation Invited

    T. Mabuchi

    21st International Conference on Flow Dynamics (ICFD2024)　2024/11/18

  51. Understanding the Mechanism of Viral Inactivation by Extracellular Redox Enzymes International-presentation International-coauthorship

    S. Kanemura, R. Hashimoto, M. Matsusaki, T. Mabuchi, M. Watabe, T. Saio, K. Takayama, Y.H. Lee, M. Okumura

    EMBO Workshop　2024/10

  52. Analysis of Transport Characteristics of Protons in Polymer Electrolyte Membranes in PEFC Below Freezing Temperatures International-presentation

    H. Nishizawa, T. Mabuchi, T. Tokumasu

    PRiME 2024　2024/10/07

  53. Evaluation of Factors Affecting the Migration of Cerium Ions in PEFC Using Molecular Dynamics Simulations International-presentation

    H. Suzuki, T. Mabuchi, T. Tokumasu

    PRiME 2024　2024/10/09

  54. Effect of Salt Bridge Formation on Proton Transport in CNTs International-presentation

    A.Nakamura, T. Mabuchi

    PRiME 2024　2024/10/08

  55. Direct Air Capture of CO2 from ambient air by Moisture Swing Adsorption International-presentation International-coauthorship

    P.S. Naik, S. Sakaida, Y. Sakai, T. Mabuchi

    International Conference on Green Energy: Powering a Sustainable Future　2024/09

  56. DNA Condensate Formation Promoted or Inhibited by Oligolysine International-presentation

    H. Ohno, T. Mabuchi, Y. Ochi, J. Taira, Y. Sato

    The 30th International Conference on DNA Computing and Molecular Programming (DNA30)　2024/09/17

  57. Analysis of Ion Transport Properties in Artificial DNA Channels Modified with Internal Functional Groups by Molecular Dynamics Simulations International-presentation

    Hirano, H. Akai, Y. Sato, K. Shoji, T. Mabuchi

    The 30th International Conference on DNA Computing and Molecular Programming (DNA30)　2024/09/17

  58. リン脂質膜の表面張力が超音波造影剤の音響特性に与える影響に関する分子動力学計算

    Nguyen Nam Quoc, 馬渕拓哉, 金川哲也

    日本機械学会2024年度年次大会　2024/09/11

  59. Physico-Mathematical Modelling of Multiple Shell-Coated Microbubbles: Effect of Anisotropy and Surface Tension on Ultrasound International-presentation

    Q.N. Nguyen, R. Kawahata, G. Chabouh, T. Mabuchi, T. Kanagawa

    The 26th International Conference of the Theoretical and Applied Mechanics (ICTAM 2024)　2024/08/26

  60. Coarse-Grained Molecular Dynamics Study of Coacervate Formation using Elastin-like Polypeptides with Varying Hydrophobicity International-presentation

    H. Takegahara, Y. Okamoto, K. Funamoto, T. Mabuchi

    21st IUPAB Congress 2024 (IUPAB2024)　2024/06/27

  61. 細胞外酸化還元酵素によるウイルス感染抑制機構の解明

    金村進吾, 橋本里菜, 松崎元紀, 馬渕拓哉, 渡部マイ, 齋尾智英, 高山和雄, 李映昊, 奥村正樹

    第24回日本蛋白質科学会年会　2024/06/12

  62. Novel Insights into Glucagon Amyloid Formation

    Y. Li, H. Jeong, Y. Lin, J.H. Kim, T. Mabuchi, W. Yu, Y. Heo, H.S. Won, M. Okumura, Y.H. Lee

    2024/06/12

  63. Characteristics of Weakly Nonlinear Ultrasound Propagation in Liquids containing Multiple Shell-Encapsulated Contrast Agents International-presentation

    Q.N. Nguyen, T. Mabuchi, T. Kanagawa

    The 12th Cavitation Symposium (CAV2024)　2024/06/04

  64. 燃料電池触媒層内アイオノマー表面における表面拡散時の酸素分子の輸送法則の解析

    水木啓介, 馬渕拓哉, 杵淵郁也, 徳増崇

    第61回日本伝熱シンポジウム　2024/05

  65. 氷点下環境における固体高分子形燃料電池高分子電解質膜内部のプロトン輸送特性の分子論的解析

    西澤裕紀, 馬渕拓哉, 上根直也, 徳増崇

    第61回日本伝熱シンポジウム　2024/05

  66. Coarse-Grained Molecular Dynamics Study of Ionomer Morphology During the Drying Process of PEFC Catalyst Layer International-presentation

    Y. Guo, T. Mabuchi, G. Li, T. Tokumasu

    The International Workshop on Sustainable Energy Conversion Systems (IWSEC) 2024　2024/05/29

  67. タンパク質凝集構造を標識するプローブ分子の開発と抗体凝集体解析

    佐藤伸一, 闐闐孝介, 小垣考弘, 馬渕拓哉, 齋尾智英, 菅野杏奈, 川越聡一郎, 小柳恵理, 藤村千鶴, 江越脩祐, 中根啓太, 石川稔, 友重秀介, 丸吉京介, 袖岡幹子, 鈴木信幸

    日本ケミカルバイオロジー学会第18回年会　2024/05/28

  68. アニオン交換膜型燃料電池のアニオン交換膜における水酸化物イオンの輸送解析

    小野龍生, 鈴木寛人, 馬渕拓哉, 徳増崇

    第31回燃料電池シンポジウム　2024/05/23

  69. Effects of Film Thickness and Water Content on Oxygen Permeation Properties of PEFC Cathode Catalyst

    Kengo Hikida, Hiroto Suzuki, Naoya Uene, Takuya Mabuchi, Takashi Tokumasu

    THE 31st FCDIC Symposium　2024/05/23

  70. Molecular Simulations of Polymer Self-Assembly for Engineering Applications Invited

    T.Mabuchi

    Interdisciplinary Exchange Workshop for Future of Thailand and Japan (IEWF-TJ 2024)　2024/05/16

  71. Molecular Simulations for Artificial Biomolecular Systems International-presentation

    T. Mabuchi

    Interdisciplinary Exchange Workshop for Future of Korea and Japan (IEWF-KJ)　2024/03/28

  72. 遅延制御機能を示す人工分子の開発と非対称構造構築への実証

    村岡貴博, 馬渕拓哉

    日本化学会第104春期年会　2024/03/20

  73. 人工DNAチャネル内部の官能基修飾がイオン輸送に及ぼす影響の分子論的解析

    平野太一, 佐藤佑介, 庄司観, 馬渕拓哉

    第7回分子ロボティクス年次大会　2024/03

  74. Synthesis and Crystal Structure of Ionic Na+@C60 Endohedral Fullerene

    H. Ueno, H. Okada, K. Hiramoto, T. Mabuchi, K. Utsugi, E. Kwon, F. Misaizu

    2024/03

  75. DNAナノポアを用いた細胞分泌計測を目指して

    赤井大夢, 平野太一, 馬渕拓哉, 庄司観

    第9回サイボウニクス研究会　2023/12/23

  76. CNTの内部官能基修飾によるイオン輸送特性への影響調査

    仲村陽宏, 徳増崇, 馬渕拓哉

    第37回数値流体力学シンポジウム　2023/12/17

  77. 粗視化MD法を用いたエラスチン様ポリペプチドの疎水性度が液滴内部の環境に与える影響の解析

    竹ケ原陽斗, 岡本泰典, 船本健一, 馬渕拓哉

    第37回数値流体力学シンポジウム　2023/12/17

  78. 細胞外レドックス酵素によるウイルス失活化機構の解明

    金村進吾, 橋本里菜, 松崎元紀, 馬渕拓哉, 渡部マイ, 齋尾智英, 高山和雄, 李映昊, 奥村正樹

    第46回日本分子生物学会年会　2023/12/06

  79. 分子動力学計算による CLCFにおけるF⁻イオン選択機構の解析

    仲村陽宏, 徳増崇, 馬渕拓哉

    第37回分子シミュレーション討論会　2023/12/04

  80. 人工DNAチャネル内のイオン輸送特性に及ぼす細孔径と疎水性修飾の影響に関する分子論的解析

    高橋潤, 川又生吹, 佐藤佑介, 仲村陽宏, 徳増崇, 馬渕拓哉

    第37回分子シミュレーション討論会　2023/12/05

  81. ReaxFF MD Simulations for Analysis of Thin-Film Growth Mechanisms in Boron Nitride ALD Processes Invited

    36th International Microprocesses and Nanotechnology Conference (MNC 2023)　2023/11/14

  82. Molecular Mechanisms of Multiple Interactions Regulating Stress Sensor Assembly

    S. Kawagoe, T. Mabuchi, H. Kumeta, M. Matsusaki, M. Kumashiro, K. Ishimori, T. Saio

    2023/11/15

  83. Molecular Dynamics Study of Ion Transport Through Membrane-Spanning DNA Nanopores Invited

    2023/11/14

  84. AEMにおける水酸化物イオンの輸送機構の解明

    小野龍生, 鈴木寛人, 馬渕拓哉, 徳増崇

    第14回マイクロ・ナノ工学シンポジウム　2023/11/08

  85. “Permeability of CO₂ Gases through DPPC Lipid Membranes using Molecular Dynamics Simulation International-presentation

    F. Yulia, F. P. Nasution, T. Mabuchi, Nasruddin

    2023/11/06

  86. Atomic Scale Investigation of the Electric Field Dependence of Carbon Diffusion in Fe International-presentation

    R. Onozuka, T. Mabuchi, P. Chantrenne, T. Tokumas

    20th International Conference on Flow Dynamics (ICFD2023)　2023/11/08

  87. 人工DNAチャネル内部のイオン輸送に関する分子シミュレーション Invited

    馬渕 拓哉

    CBI学会2023年大会　2023/10/25

  88. Analysis of Cerium Ion Transport in Anode Side Catalyst Layer for Improving Polymer Electrolyte Membrane Durability of Polymer Electrolyte Fuel Cells International-presentation

    H. Suzuki, T. Mabuchi, T. Tokumasu

    244th Electrochemical Society Meeting　2023/10/11

  89. Reactive Force Field Molecular Dynamics Simulations of Hydrogen-Bond Structure in Polymer Electrolyte Membrane below Freezing Temperature

    H. Nishizawa, T. Mabuchi, N. Uene, T. Tokumasu

    244th Electrochemical Society Meeting　2023/10/10

  90. Multi-Scale Simulations of Gas-Phase Particles Generated in Plasma Enhanced Atomic Layer Deposition Processes International-presentation

    Y. Kosaki, N. Uene, S.F. Huang, T. Mabuchi, T. Tokumasu

    244th Electrochemical Society Meeting　2023/10/12

  91. Molecular Dynamics Analysis of Lithium-Ion Transport Properties in All-Solid-State Lithium-Ion Battery International-presentation

    Z. Zhang, H. Suzuki, T. Mabuchi, T. Tokumasu

    244th Electrochemical Society Meeting　2023/10/11

  92. Molecular Dynamics Simulations of Ion Transport Through Membrane-Spanning DNA Nanopores International-presentation

    T. Mabuchi

    29th International Conference on DNA Computing and Molecular Programming (DNA29)　2023/09/15

  93. Ion Transport Properties in Artificial DNA Channels Revealed by Molecular Dynamics Simulations International-presentation

    J. Takahashi, I. Kawamata, Y. Sato, T. Tokumasu, T. Mabuchi

    29th International Conference on DNA Computing and Molecular Programming (DNA29)　2023/09/12

  94. 固体電解質・正極活物質内部のLiイオン輸送特性に関する分子動力学解析

    黄聖峰, 王彤旭, 張哲豪, 馬渕拓哉, 徳増崇

    日本機械学会2023年度年次大会　2023/09/05

  95. F– ion transport mechanism in CLCF analyzed by molecular dynamics simulation International-presentation

    Akihiro NAKAMURA, Takashi TOKUMASU, Takuya MABUCHI

    EBSA congress2023　2023/08/02

  96. A Molecular Dynamic Study on Prediction of Novel 2D Nano Additive Performance in Palm Oil Methyl Ester (POME) Based Lubricant International-presentation

    R. Ruliandini, W. Gonçalves, T. Mabuchi, S. Rahman, T. Tokumasu, Nasruddin

    The 7th International Conference on Polygeneration 2023 (ICP 2023)　2023/07

  97. LLPS Materials for Protein Capturing and Manipulation International-presentation

    Y. Yamashita, E. Miura, T. Mabuchi, T. Muraoka

    13th SPSJ International Polymer Conference (IPC 2023)　2023/07/20

  98. Deep Learning-Assisted Analysis of the Water Management in the Catalyst Layer of Fuel Cells International-presentation

    G. Li, T. Mabuchi, Y. Guo, T. Tokumas

    EFCF 2023:Low Temperature Fuel Cells, Electrolysers & H₂ Processing　2023/07

  99. Effects of Solution Composition and Pt Particles on Ionomer Morphology and Adsorption Behavior

    Y. Guo, T. Mabuchi, G. Li, T. Tokumas

    EFCF 2023: Low Temperature Fuel Cells, Electrolysers & H₂ Processing　2023/07

  100. Synthesis of Ion-Endohedral Fullerenes by Plasma Implantation International-presentation Invited

    H. Ueno, D. Kitabatake, K. Utsugi, T. Mabuchi, S. Aoyagi, F. Misaizu

    243rd Electrochemical Society Meeting　2023/06/01

  101. 燃料電池触媒層の乾燥過程におけるアイオノマー薄膜形成に関する分子論的解析

    郭玉婷, 馬渕拓哉, 李高阳, 徳増崇

    第60回日本伝熱シンポジウム　2023/05/25

  102. 分子動力学シミュレーションを用いた固体高分子形燃料電池触媒層中のセリウムイオン輸送現象の解析

    鈴木寛人, 馬渕拓哉, 徳増崇

    第60回日本伝熱シンポジウム　2023/05/25

  103. 鉄鋼中の炭素原子のエレクトロマイグレーションに関する分子論的解析

    小野塚隆太, 馬渕拓哉, Patrice Chantrenne, 徳増崇

    第60回日本伝熱シンポジウム　2023/05/27

  104. 氷点下における固体高分子形燃料電池高分子電解質膜の内部状態の分子論的解析

    西澤裕紀, 上根直也, 馬渕拓哉, 徳増崇

    第30回燃料電池シンポジウム　2023/05/25

  105. 燃料電池触媒層内アイオノマー表面における酸素分子散乱現象の分子論的解析 International-presentation

    水木啓介, 堀智紀, 馬渕拓哉, 杵淵郁也, 徳増崇

    第30回燃料電池シンポジウム　2023/05/25

  106. 液液相分離を利用したタンパク質フォールディングの促進

    山下有希乃, 三浦恵理香, 馬渕拓哉, 村岡貴博

    第72回高分子学会年次大会　2023/05/25

  107. [n]シクロパラフェニレン(n = 5-10)ラジカルカチオンのイオン移動度質量分析

    渡邉 颯彦, 伊藤 亮佑, 上野 裕, 馬渕 拓哉, 大下 慶次郎, 美齊津 文典

    日本化学会第103春季年会　2023/03/23

  108. 人工DNAチャネルにおけるイオン輸送の分子論的解析

    高橋潤, 川又生吹, 佐藤佑介, 徳増崇, 馬渕拓哉

    第36回数値流体力学シンポジウム　2022/12/14

  109. 分子シミュレーションを用いた生体高分子と合成高分子に関する研究 Invited

    馬渕 拓哉

    2022年度第2回静電気・高電圧・放電・プラズマ若手研究委員会/研究会　2022/12/12

  110. 分子動力学計算によるCLCFにおけるF⁻イオン輸送機構の解析

    仲村陽宏, 徳増崇, 馬渕拓哉

    第36回分子シミュレーション討論会　2022/12/07

  111. Molecular Dynamics Simulations of Cerium Ion Transport Phenomena in Polymer Electrolyte International-presentation

    Hiroto Suzuki, Takuya Mabuchi, Takashi Tokumasu

    Core to core program - ELyT school　2022/11/18

  112. Molecular Analysis of Carbon Diffusion in Iron with Phase Transformation under Electric Field International-presentation

    Ryuta Onozuka, Takuya Mabuchi, Patrice Chantrenne, Takashi Tokumasu

    ELyT Workshop 2022　2022/11/17

  113. Atomic-scale PECVD Process Simulations at Si / Silicon-Germanium Interface by Reactive Force-Field Molecular Dynamics International-presentation

    Naoya Uene, Takuya Mabuchi, Yong Jin, Masaru Zaitsu, Shigeo Yasuhara, Takashi Tokumasu

    33rd International Photovoltaic Science and Engineering Conference (PVSEC-33)　2022/11/13

  114. Study of Aromatic Hydrocarbon Ionomer Adsorption in the Catalyst Layer of a Polymer Electrolyte Fuel Cell Using Molecular Dynamics International-presentation

    J. Ji, S. F. Huang, T. Mabuchi, T. Tokumasu

    The 9th International Fuel Cell Workshop 2022 – PEFCs: From Basic Science to Applications –　2022/11/16

  115. Adsorption Analysis of Non-fluorine Ionomer on Platinum Surface in Cathode Catalyst Layer of Polymer Electrolyte Fuel Cell

    Yanwei JIN, Jiayuan JI, Sheng-Feng HUANG, Takuya MABUCHI, Takashi TOKUMASU

    The 13th Symposium on Micro-Nano Science and Technology　2022/11/16

  116. プラズマ援用原子層堆積プロセスで生じる気相粒子の反応散乱モデル構築に向けた反応性力場分子動力学シミュレーション

    The 13th Symposium on Micro-Nano Science and Technology　2022/11/15

  117. Molecular Dynamics Simulations for F⁻Export Mechanism in CLCF International-presentation

    A.Nakamura, T. Tokumasu, T. Mabuchi

    Nineteenth International Conference on Flow Dynamics (ICFD)　2022/11/11

  118. 固体高分子形燃料電池触媒層形成過程の分子動力学シミュレーション

    郭 玉婷, 馬渕 拓哉, 李 高阳, 徳増 崇

    日本機械学会熱工学コンファレンス　2022/11/08

  119. Analysis of Ion Transport Properties in Artificial DNA Channels with Molecular Dynamics

    Chem-Bio Informatics Society(CBI) Annual Meeting 2022　2022/10/25

  120. 燃料電池触媒インク分子シミュレーション Invited

    馬渕 拓哉

    トヨタと東北大学が夢見るミライ　2022/10/14

  121. A Coarse-Grained Molecular Dynamics Study on the Aggregation and Adsorption Behavior of Ionomer from Solution onto Pt/C Substrate International-presentation

    Y. Guo, T. Mabuchi, G. Li, T. Tokumasu

    242nd Electrochemical Society Meeting, Atlanta　2022/10/09

  122. Molecular Dynamics Simulation of Scattering and Surface Diffusion of Oxygen Molecules on Ionomers in Catalyst Layers of PEFCs International-presentation

    T. Hori, T. Mabuchi, I. Kinefuchi, T. Tokumasu

    242nd Electrochemical Society Meeting, Atlanta　2022/10/11

  123. Molecular Dynamics Simulations of Cerium Ion Transport Phenomena in Polymer Electrolyte Membranes of Polymer Electrolyte Fuel Cells International-presentation

    H. Suzuki, T. Mabuchi, T. Tokumasu

    242nd Electrochemical Society Meeting, Atlanta　2022/10/11

  124. Molecular Dynamics Study of Adsorption Phenomenon of Aromatic Hydrocarbon Ionomer in Catalytic Layer of Polymer Electrolyte Fuel Cell International-presentation

    J. Ji, S. F. Huang, T. Mabuchi, T. Tokumasu

    242nd Electrochemical Society Meeting　2022/10/13

  125. Molecular Dynamics Study on the Microscopic Mechanism of Mechanical Properties of Nafion Membrane International-presentation

    H. Wang, T. Mabuchi, J. Ji, S. F. Huang, T. Tokumasu

    242nd Electrochemical Society Meeting　2022/10/13

  126. 固体高分子形燃料電池触媒層形成過程の分子動力学シミュレーション

    郭玉婷, 馬渕拓哉, 李高阳, 徳増崇

    熱工学コンファレンス2022　2022/10/08

  127. F⁻ export mechanism in CLCFanalyzed by molecular dynamics simulation

    Akihiro NAKAMURA.Takashi, TOKUMASU, Takuya MABUCHI

    2022/09/28

  128. Molecular Simulation of Phase Separation Phenomena for Engineering Applications International-presentation Invited

    T. Mabuchi

    6th International Joint Conference on Science and Technology (IJCST) 2022　2022/09/28

  129. 固体電解質Li6PS5Cl内部のLiイオン輸送特性に関する分子動力学解析

    黄 聖峰, 馬渕 拓哉, 安田 博文, 幸 琢寛, 徳増 崇

    日本機械学会 M&M2022 材料力学カンファレンス　2022/09/26

  130. Reactive Force-field Molecular Dynamics and DFT Simulations for the Thin Film Growth by CVD and ALD Techniques International-presentation Invited

    T. Tokumasu, N. Uene, T. Mabuchi, M. Zaitsu, S. Yasuhara

    9th International Symposium on Control of Semiconductor Interfaces (ISCSI-IX)　2022/09/06

  131. Application of Computational Fluid Dynamics in Anaerobic Membrane Bioreactors to Study the Scouring Effect of Biogas on Membrane Surface International-presentation

    J. Ji, H. Wang, T. Mabuchi, S. F. Huang, T. Tokumasu

    the Water and Environment Technology Conference Online2022 (WET2022-online)　2022/07/10

  132. Experimental and ReaxFF MD Studies for Boron Nitride ALD Growth from BCl₃ and NH₃ Precursors International-presentation

    N. Uene, T. Mabuchi, M. Zaitsu, Y. Jin, S. Yasuhara, A. van Duin, T. Tokumasu

    ALD/ALE2022　2022/07/27

  133. MDシミュレーションを用いた固体高分子形燃料電池高分子膜内部におけるCe³⁺移動現象の解析

    鈴木寛人, 馬渕拓哉, 徳増崇

    第29回燃料電池シンポジウム　2022/05/26

  134. 固体高分子形燃料電池物質輸送特/構造特性に関する大規模分子シミュレーション

    徳増崇, 馬渕拓哉

    第29回燃料電池シンポジウム　2022/05/26

  135. 酸素分子のアイオノマー表面散乱が燃料電池触媒層の酸素輸送抵抗に与える影響に関する分子論的解析

    堀智紀, 馬渕拓哉, 杵淵郁也, 徳増崇

    第59回日本伝熱シンポジウム　2022/05/18

  136. 触媒層におけるPt/C表面がアイオノマーの吸着と形態変化に及ぼす影響に関する分子論的解析

    郭玉婷, 馬渕拓哉, 李高阳, 徳増崇

    第59回日本伝熱シンポジウム　2022/05/18

  137. Role of Gluex the Ion Exchange Mechanism of CLCF F⁻/H⁺ Antiporter International-presentation

    A.Nakamura, T. Tokumasu, T. Mabuchi

    International Conference on Computational & Experimental Engineering and Sciences (ICCES 2022)　2022/01/08

  138. CLCFアンチポータ内のGluexにおけるF-/H+交換機構の分子論的解析

    仲村陽宏, 徳増崇, 馬渕拓哉

    第35回数値流体力学シンポジウム　2021/12/14

  139. Phase Separation Behavior of Ionomers in Fuel Cell Catalyst Layers International-presentation Invited

    T. Mabuchi

    Webinar Lecture Series JSPS/DGHE Joint Research Projects: Advanced Material for Energy Technology Applications　2021/12/08

  140. Molecular Dynamics Study of Ionomer Self-Assembly for Polymer Electrolyte Fuel Cells International-presentation Invited

    T. Mabuchi

    A Virtual Conference on Material Science and Beyond　2021/12/02

  141. 高分子/グラフェンシート界面におけるプロトン輸送性に与える濡れ性の効果

    田中陸機, 馬渕拓哉, Yushi Zang, Bruce Hinds, 徳増崇

    第12回マイクロ・ナノ工学シンポジウム　2021/11/09

  142. Function of Gluex to Ion Transport in CLCF F⁻/H⁺ Antiporters International-presentation

    A.Nakamura, T. Tokumasu, T. Mabuchi

    Eighteenth International Conference on Flow Dynamics (ICFD)　2021/10/28

  143. Multiscale Simulation of Carbon Electromigration in Iron International-presentation

    K. Kita, T. Mabuchi, S. Montoya, C. Adessi, P. Chantrenne, T. Tokumasu

    Eighteenth International Conference on Flow Dynamics (ICFD)　2021/10/27

  144. Molecular Dynamics Study of Proton Conductivity at an Interface between Nafion and Graphene Sheet International-presentation

    R. Tanaka, T. Mabuchi, Y. Zang, B. Hinds, T. Tokumasu

    240th Electrochemical Society Meeting　2021/10/10

  145. Analysis of the Effect of Surface Diffusion on Effective Diffusivity of Oxygen in Catalyst Layer by Direct Simulation Monte Carlo International-presentation

    T. Hori, T. Mabuchi, I. Kinefuchi, T. Tokumasu

    240th Electrochemical Society Meeting　2021/10/10

  146. 水・アルコール混合溶液中におけるアイオノマー凝集構造に関する分子論的解析

    馬渕拓哉, 徳増崇

    熱工学コンファレンス2021　2021/10/09

  147. Reactive Force-Field Molecular Dynamics Study of the Effect of Gaseous Species on Silicon-Germanium Alloy Growth by PECVD Techniques International-presentation

    N. Uene, T. Mabuchi, Y. Jin, M. Zaitsu, S. Yasuhara, T. Tokumasu

    2021/09/27

  148. 燃料電池触媒層内のアイオノマー薄膜上における挙動が酸素分子の輸送に与える影響の分子論的解析

    堀智紀, 馬渕拓哉, 杵淵郁也, 徳増崇

    日本流体力学会年会2021　2021/09/21

  149. 全固体リチウムイオン電池内部におけるLiイオン輸送特性の分子論的解析

    伊佐優弥, 黄聖峰, 馬渕拓哉, 徳増崇

    日本機械学会2021年度年次大会　2021/09/05

  150. 電場下における金属結晶内部の炭素拡散に関する分子論的解析

    北快理, 馬渕拓哉, Patrice Chantrenne, 徳増崇

    日本機械学会2021年度年次大会　2021/09/05

  151. Molecular Simulation of Ionomer Self-Assembly for Fuel Cell Application Invited

    T. Mabuchi

    Computational and Experimental Chemistry: Development and Application, Johannesburg, South Africa (online)　2021/08/26

  152. CVD/ALD薄膜成長における材料/プロセスと構造/組成の最適化に向けた反応性力場分子動力学法および密度汎関数法による数値シミュレーション研究 Invited

    上根直也, 馬渕拓哉, Jin Yong, 財津優, 安原重雄, 徳増 崇

    応用物理学会シリコンナノテクノロジー分科会 第229回研究集会　2021/07/16

  153. Density Functional Study on ALD Precursors for Hexagonal Boron Nitride Deposition International-presentation

    N. Uene, T. Mabuchi, Y. Jin, M. Zaitsu, S. Yasuhara, T. Tokumasu

    21st International Conference on Atomic Layer Deposition　2021/06/27

  154. アイオノマー薄膜の表面拡散を考慮した燃料電池触媒層内酸素輸送特性の分子論的解析

    堀智紀, 馬渕拓哉, 徳増崇

    第28回燃料電池シンポジウム　2021/05/29

  155. 分子シミュレーションによる固体高分子形燃料電池物質輸送特/構造特性の評価

    徳増崇, 馬渕拓哉

    第28回燃料電池シンポジウム　2021/05/28

  156. Multiscale Modeling and Simulation of Ionomer Self-Assembly for Polymer Electrolyte Fuel Cells International-presentation Invited

    T. Mabuchi

    Research Seminar on Polymer Electrolyte Fuel Cells　2021/05/21

  157. 電場下における鉄内部の炭素拡散に関する分子論的解析

    北快理, 馬渕拓哉, Chantrenne Patrice, 徳増崇

    第34回数値流体力学シンポジウム　2020/12/22

  158. ナフィオン/カーボンナノチューブ複合膜中におけるプロトン輸送性に関する分子論的解析

    田中陸機, 馬渕拓哉, Yushi Zang, Bruce Hinds, 徳増崇

    第34回数値流体力学シンポジウム　2020/12/22

  159. 反応性力場分子動力学計算および量子化学計算を活用したCVD/ALD薄膜堆積機構の解析

    徳増 崇, 上根直也, 馬渕拓哉, 財津優, 安原重雄

    シリコン材料・デバイス研究会（SDM）オンライン　2020/11/20

  160. Multiscale Modeling and Simulation of Self-Assembled Polymers for Fuel Cell Applications International-presentation Invited

    T. Mabuchi

    5th International Tropical Renewable Energy Conference　2020/10/29

  161. 全固体リチウムイオン電池高分子電解質膜内部のイオン輸送に関する分子論的解析

    中島光輝, 馬渕拓哉, 徳増崇

    第11回マイクロ・ナノ工学シンポジウム(オンライン)　2020/10/26

  162. 水和ナフィオン膜内部におけるセリウムイオン輸送の分子論的解析

    石川恭平, 馬渕拓哉, 徳増崇

    第11回マイクロ・ナノ工学シンポジウム(オンライン)　2020/10/26

  163. Reactive Force-Field Molecular Dynamics Study of SiGe Thin Film Growth in Plasma Enhanced Chemical Vapor Deposition Processes International-presentation

    N. Uene, T. Mabuchi, M. Zaitsu, S. Yasuhara, T. Tokumasu

    Pacific Rim Meeting on Electrochemical and Solid State Science 2020　2020/10/04

  164. Multiscale Simulation of Proton Transport in the Catalyst Layer with Consideration of Ionomer Thickness Distribution International-presentation

    T. Matsuda, K. Kobayashi, T. Mabuchi, G. Inoue, T. Tokumasu

    Pacific Rim Meeting on Electrochemical and Solid State Science 2020　2020/10/04

  165. Molecular Analysis of Cerium Ion Transport Properties in Polymer Electrolyte Membrane International-presentation

    K. Ishikawa, T. Mabuchi, T. Tokumasu

    Pacific Rim Meeting on Electrochemical and Solid State Science 2020　2020/10/04

  166. Molecular Analysis of Li Ion Transport Characteristics in Polymer Electrolytes of All Solid-State Lithium Ion Battery International-presentation

    K. Nakajima, T. Mabuchi, T. Tokumasu

    Pacific Rim Meeting on Electrochemical and Solid State Science 2020　2020/10/04

  167. Numerical Simulation of Cerium Ion Migration and Distribution in a Polymer Electrolyte Membrane International-presentation

    Y. Li, K. Ishikawa, T. Mabuchi, T. Tokumasu

    Pacific Rim Meeting on Electrochemical and Solid State Science 2020　2020/10/04

  168. Molecular Dynamics Study of Ionomer Aggregate Structure during Solvent Evaporation International-presentation

    T. Mabuchi, T. Tokumasu

    Pacific Rim Meeting on Electrochemical and Solid State Science 2020　2020/10/04

  169. 触媒層アイオノマー薄膜構造に関する分子論的研究 Invited

    馬渕拓哉

    第156回FCDIC研究会　2020/09/09

  170. CVDプロセスにおける表面反応機構の分子動力学解析

    上根直也,馬渕拓哉,財津優,安原重雄,徳増崇

    第57回日本伝熱シンポジウム　2020/06/03

  171. 粗視化分子動力学法を用いた水・アルコール混合溶液中におけるアイオノマー分散構造の解析

    馬渕拓哉,徳増崇

    第57回日本伝熱シンポジウム　2020/06/03

  172. 量子・分子論的解析を用いた高分子電解質膜内におけるプロトン輸送現象の解明 Invited

    馬渕拓哉

    第27回燃料電池シンポジウム　2020/05/21

  173. 分子シミュレーションによる固体高分子形燃料電池の輸送特性・構造特性の解析

    徳増崇, 馬渕拓哉

    第27回燃料電池シンポジウム　2020/05/21

  174. Molecular Dynamics School Invited

    Takashi Tokumasu, Takuya Mabuchi, Pierre Antoine Geslin, Patrice Chantrenne

    Molecular Dynamics School　2020/02/24

  175. 全固体リチウムイオン電池における高分子系電解質中のLiイオン輸送特性に関する分子論的解析

    中島光輝, 馬渕拓哉, 徳増崇

    第33回数値流体力学シンポジウム　2019/11/27

  176. ナノスケール構造を考慮したPEFC触媒層内輸送・反応現象

    小林光一, 馬渕拓哉, 井上元, 徳増崇

    第33回数値流体力学シンポジウム　2019/11/27

  177. Molecular Dynamics Study of Mass Transport in Polymer Electrolyte Fuel Cells International-presentation Invited

    T. Mabuchi

    International Meeting on Collaboration Technologies 2019　2019/10/30

  178. Analysis of the Influence of Cerium Ions on Mass Transport Properties in Polymer Electrolyte Membrane by Molecular Dynamics Simulation International-presentation

    K. Ishikawa, T. Mabuchi, T. Tokumasu

    236th Electrochemical Society Meeting　2019/10/13

  179. Molecular Analysis of Transport Characteristics of Li Ion in Solid State Electrolyte International-presentation

    K. Nakajima, T. Mabuchi, T. Tokumasu

    236th Electrochemical Society Meeting　2019/10/13

  180. Nano/Microscale Simulation of Proton Transport in Catalyst Layer International-presentation

    K. Kobayashi, T. Mabuchi, G. Inoue, T. Tokumasu

    236th Electrochemical Society Meeting　2019/10/13

  181. Molecular Dynamics Study of Oxygen Diffusivity in Catalyst Layer International-presentation

    M. Nakauchi, T. Mabuchi, Y. Yoshimoto, T. Kaneko, I. Kinefuchi, H. Takeuchi, T. Tokumasu

    236th Electrochemical Society Meeting　2019/10/13

  182. Ionomer Self-Assembly during Drying Process of Alcohol/Water Solutions Using Coarse-Grained Molecular Dynamics Simulations International-presentation

    T. Mabuchi, T. Tokumasu

    236th Electrochemical Society Meeting　2019/10/13

  183. Mechanical Properties of Nafion Membrane at Nanoscale: from Elasticity to Rupture International-presentation

    W. Goncalves, T. Mabuchi, T. Tokumasu

    Electrolysis and Fuel Cell Discussions　2019/09/15

  184. Molecular Analysis of Ionomer Aggregations During Drying Process of Alcohol/Water Mixtures International-presentation

    T. Mabuchi, T. Tokumasu

    Electrolysis and Fuel Cell Discussions　2019/09/15

  185. 化学気相堆積法における初期成膜メカニズムの分子動力学解析

    上根直也, 馬渕拓哉, 財津優, 安原重雄, 徳増崇

    日本流体力学会年会2019　2019/09/14

  186. PEFC触媒層内のプロトン輸送に関するマルチスケールシミュレーション

    小林光一, 馬渕拓哉, 井上元, 徳増崇

    日本流体力学会年会2019　2019/09/14

  187. 反応性力場を用いたSi成膜プロセスの分子動力学解析

    上根直也, 馬渕拓哉, 財津優, 安原重雄, 徳増崇

    日本機械学会2019年度年次大会　2019/09/08

  188. 分子論的知見を導入したマルチブロックモデルによる触媒層内プロトン輸送特性の解析

    小林光一, 馬渕拓哉, 井上元, 徳増崇

    日本機械学会2019年度年次大会　2019/09/08

  189. 水・アルコール混合溶液の蒸発過程におけるアイオノマー凝集構造に関する分子論的解析

    馬渕拓哉, 徳増崇

    日本機械学会2019年度年次大会　2019/09/08

  190. Molecular Dynamics Simulation of Thermal Chemical Vapor Deposition for Hydrogenated Amorphous Silicon on Si(100) Substrate by Reactive Force-Field International-presentation

    N. Uene, T. Mabuchi, M. Zaitsu, S. Yasuhara, T. Tokumasu

    International Conference on Simulation of Semiconductor Processes and Devices　2019/09/04

  191. Ionomer Dispersion in Dilute Solution Studied by Coarse-grained Molecular Dynamics International-presentation

    T. Mabuchi, T. Tokumasu

    International Tropical Renewable Energy Conference　2019/08/14

  192. Ce3+添加時における高分子電解質膜内部の水和構造およびプロトン輸送特性の分子論的解析

    石川恭平, 馬渕拓哉, 徳増崇

    第24回動力・エネルギー技術シンポジウム　2019/06/20

  193. 触媒層微小流路における酸素輸送現象の分子論的解析

    中内将隆, 馬渕拓哉, 吉本勇太, 金子敏弘, 杵淵郁也, 武内秀樹, 徳増崇

    第56回日本伝熱シンポジウム　2019/05/29

  194. 触媒インク内におけるアイオノマー凝集構造に関する分子論的解析

    馬渕拓哉, 徳増崇

    第56回日本伝熱シンポジウム　2019/05/29

  195. MDシミュレーションを用いたCe3+添加時における高分子電解質膜内部の構造およびプロトン輸送特性の解析

    石川恭平, 馬渕拓哉, 徳増崇

    第26回燃料電池シンポジウム　2019/05/23

  196. 粗視化分子動力学法を用いたアイオノマー分散構造および膜構造特性の解析 Invited

    馬渕拓哉, 徳増崇

    第26回燃料電池シンポジウム　2019/05/23

  197. PEFC触媒層における酸素拡散機構の分子論的解析

    中内将隆, 馬渕拓哉, 吉本勇太, 金子敏弘, 杵淵郁也, 武内秀樹, 徳増崇

    第32回数値流体力学シンポジウム　2018/12/11

  198. 粗視化分子動力学法を用いた水・アルコール混合溶液中におけるアイオノマー凝集現象の解析

    馬渕拓哉, 徳増崇

    第32回数値流体力学シンポジウム　2018/12/11

  199. 粗視化分子動力学法を用いたアイオノマー分散構造および膜構造特性の解析 Invited

    馬渕拓哉

    AGC商品開発研究所セミナー　2018/11/12

  200. Molecular Dynamics Simulation of Oxygen Diffusion on Ionomer Surface International-presentation

    M. Nakauchi, T. Mabuchi, Y. Yoshimoto, T. Kaneko, I. Kinefuchi, H. Takeuchi, T. Tokumasu

    15th International Conference on Flow Dynamics　2018/11/07

  201. Large Scale Molecular Simulations of Mass Transport Phenomena in PEFC International-presentation Invited

    T. Tokumasu, T. Mabuchi

    15th International Conference on Flow Dynamics　2018/11/07

  202. Mechanical Behavior of Hydrated Polymers at Nanoscale: from Elasticity to Rupture International-presentation

    W. Goncalves, T. Mabuchi, T. Tokumasu

    The 9th International Conference on Multiscale Materials Modeling　2018/10/31

  203. Molecular Dynamics Study of the Thickness Dependence of Structure and Mass Transport in Ionomer Thin Film International-presentation

    K. Kobayashi, T. Mabuchi, G. Inoue, T. Tokumasu

    Americas International Meeting on Electrochemistry and Solid State Science　2018/09/30

  204. Kinetic Analysis of Oxygen Transport Phenomena through Ionomer Thin Film on Pt Surface in PEFC International-presentation

    Y. Kurihara, T. Mabuchi, T. Tokumasu

    Americas International Meeting on Electrochemistry and Solid State Science　2018/09/30

  205. Ionomer and Carbon Aggregate Structure in Catalyst Ink Using Coarse-Grained Molecular Dynamics Simulations International-presentation

    T. Mabuchi, T. Tokumasu

    Americas International Meeting on Electrochemistry and Solid State Science　2018/09/30

  206. 分子シミュレーションによる燃料電池内部の水和状態と物質輸送特性の相関の解析 Invited

    徳増崇, 馬渕拓哉

    日本分析化学会第67年会　2018/09/12

  207. アイオノマー表面における酸素分子表面拡散現象の分子論的解析

    中内将隆, 馬渕拓哉, 堀琢磨, 吉本勇太, 杵淵郁也, 武内秀樹, 徳増崇

    日本機械学会2018年度年次大会　2018/09/09

  208. 速度論を考慮した PEFC アイオノマー薄膜の酸素 透過性に関する分子動力学解析

    栗原祐也, 馬渕拓哉, 徳増崇

    日本機械学会2018年度年次大会　2018/09/09

  209. 粗視化分子動力学法を用いた触媒インク中におけるアイオノマー分散構造の解析

    馬渕拓哉, 徳増崇

    日本機械学会2018年度年次大会　2018/09/09

  210. Ionomer Aggregate Structure in Water/Alcohol Solutions Using Coarse-Grained Molecular Dynamics International-presentation

    T. Mabuchi, T. Tokumasu

    69th Annual Meeting of the ISE　2018/09/02

  211. Ionomer and Carbon Aggregations in Catalyst Ink Using Coarse-Grained MD Simulations International-presentation

    T. Mabuchi, T. Tokumasu

    Gordon Research Conference　2018/07/29

  212. Gas-Surface Dynamics of Oxygen Molecule on Nafion Ionomer Membrane International-presentation

    M. Nakauchi, T. Mabuchi, T. Hori, Y. Yoshimoto, I. Kinefuchi, H. Takeuchi, T. Tokumasu

    31st International Symposium on Rarefied Gas Dynamics　2018/07/23

  213. Ionomer and Carbon Aggregations in Water/Alcohol Solutions by Coarse-Grained Molecular Dynamics International-presentation

    T. Mabuchi, T. Tokumasu

    Grand Renewable Energy 2018　2018/06/17

  214. 固体高分子形燃料電池材料の物質輸送・構造特性に関する分子論的解析 Invited

    徳増崇, 馬渕拓哉

    高分子学会燃料電池材料研究会（18-1水素・燃料電池材料研究会）　2018/06/08

  215. 粗視化分子動力学法を用いた水・アルコール混合溶液中におけるアイオノマー分散現象の解析

    馬渕拓哉, 徳増崇

    第55回日本伝熱シンポジウム　2018/05/29

  216. MDシミュレーションを用いたアイオノマー薄膜の構造およびプロトン輸送の解析

    小林光一, 馬渕拓哉, 井上元, 徳増崇

    第25回燃料電池シンポジウム　2018/05/17

  217. 触媒インク中のアイオノマー分散構造に関する分子論的解析

    馬渕拓哉, 徳増崇

    第25回燃料電池シンポジウム　2018/05/17

  218. Numerical Analysis of Scattering Behavior and Surface Diffusion of Oxygen Molecules on Ionomer Surface International-presentation

    M. Nakauchi, T. Mabuchi, T. Hori, Y. Yoshimoto, I. Kinefuchi, H. Takeuchi, T. Tokumasu

    Fourteenth International Conference on Flow Dynamics　2017/11/01

  219. Molecular Dynamics Study of Ionomer Dispersions in Water/Alcohol Mixtures International-presentation

    T. Mabuchi, T. Tokumasu

    The Ninth JSME-KSME Thermal and Fluids Engineering Conference　2017/10/28

  220. Ionomer Dispersions in Water/Alcohol Solutions by Coarse-Grained Molecular Dynamics International-presentation

    T. Mabuchi, T. Tokumasu

    232nd Electrochemical Society Meeting　2017/10/01

  221. Gas-Surface Study of Oxygen Molecule on Ionomer Surface in Catalyst Layer International-presentation

    M. Nakauchi, T. Mabuchi, T. Hori, Y. Yoshimoto, I. Kinefuchi, H. Takeuchi, T. Tokumasu

    233rd Electrochemical Society Meeting　2017/10/01

  222. PEFC触媒層アイオノマー表面における酸素分子散乱挙動の解析

    中内将隆, 馬渕拓哉, 堀琢磨, 吉本勇太, 杵淵郁也, 武内秀樹, 徳増崇

    日本機械学会2017年度年次大会　2017/09/03

  223. 分子動力学法を用いたPEFCアイオノマーにおける酸素透過特性の解析

    栗原祐也, 馬渕拓哉, 徳増崇

    日本機械学会2017年度年次大会　2017/09/03

  224. 鉄(II)イオン混入時の水和高分子電解質膜内部のナノ構造の変化の評価

    川井喜与人, 馬渕拓哉, 徳増崇

    日本機械学会2017年度年次大会　2017/09/03

  225. 水・NPA混合溶液中におけるアイオノマー分散構造に関する分子論的解析

    馬渕拓哉, 徳増崇

    日本機械学会2017年度年次大会　2017/09/03

  226. 粗視化分子動力学法を用いた水・アルコール混合溶液中におけるアイオノマー分散構造の解析

    馬渕拓哉, 徳増崇

    第64回理論応用力学講演会　2017/08/22

  227. Molecular Analysis of Oxygen Permeation Properties in Ionomer on Pt Surface in PEMFC International-presentation

    Y. Kurihara, T. Mabuchi, T. Tokumasu

    6th European PEFC & Electrolyser Forum　2017/07/04

  228. Molecular Simulations of Oxygen Scattering and Surface Diffusion on Ionomer Surface International-presentation

    M. Nakauchi, T. Mabuchi, T. Hori, Y. Yoshimoto, I. Kinefuchi, H. Takeuchi, T. Tokumasu

    6th European PEFC & Electrolyser Forum　2017/07/04

  229. 分子動力学法を用いた触媒層アイオノマー表面における酸素分子散乱・表面拡散現象の解析

    中内将隆, 馬渕拓哉, 堀琢磨, 吉本勇太, 杵淵郁也, 武内秀樹, 徳増崇

    第54回日本伝熱シンポジウム　2017/05/24

  230. 水・アルコール混合溶液中におけるアイオノマー構造特性に関する分子論的解析

    馬渕拓哉, 徳増崇

    第54回日本伝熱シンポジウム　2017/05/24

  231. 高分子電解質膜ナノ・メゾ構造内におけるプロトンおよび水輸送機構の量子・分子論的解析 Invited

    馬渕拓哉

    東北大学流体科学研究所分野横断セミナー　2016/12/20

  232. Molecular Dynamics Simulation of Oxygen Permeation Properties in Ionomer Thin Film on Pt surface International-presentation

    Y. Kurihara, T. Mabuchi, T. Tokumasu

    International Symposium on Micro-Nano Science and Technology 2016　2016/12/16

  233. 分子動力学法を用いた溶液中におけるアイオノマー分散構造特性の解析

    馬渕拓哉, 徳増崇

    日本機械学会熱工学コンファレンス2016　2016/10/22

  234. Molecular Dynamics Study of Ionomer Aggregations in Water/Alcohol Solutions International-presentation Invited

    T. Mabuchi, T. Tokumasu

    13th International Conference on Flow Dynamics　2016/10/10

  235. Effect of Water Cluster Structure on Proton Transport in Proton-Exchange Membranes Using Reactive Molecular Dynamics Simulations International-presentation

    T. Mabuchi, T. Tokumasu

    230th Electrochemical Society Meeting　2016/10/02

  236. Numerical Analysis of Nanostructure around Ferrous Ion in Hydrated Nafion Membrane International-presentation

    K. Kawai, T. Mabuchi, T. Tokumasu

    230th Electrochemical Society Meeting　2016/10/02

  237. Molecular Dynamics Simulation of Oxygen Diffusivity, Solubility and Permeability in Ionomer on Pt Surface International-presentation

    Y. Kurihara, T. Mabuchi, T. Tokumasu

    230th Electrochemical Society Meeting　2016/10/02

  238. Molecular Dynamics Study on Proton Transport in Supported Nafion Ionomer Thin Films on Lennard-Jones Walls International-presentation

    J. Aochi, T. Mabuchi, T. Tokumasu

    230th Electrochemical Society Meeting　2016/10/02

  239. Reflection Characteristics of Oxygen Molecule on Ionomer Surface International-presentation

    M. Nakauchi, T. Mabuchi, I. Kinefuchi, H. Takeuchi, T. Tokumasu

    230th Electrochemical Society Meeting　2016/10/02

  240. 触媒層アイオノマー表面における酸素分子散乱・表面拡散現象の解析

    中内将隆, 馬渕拓哉, 徳増崇

    日本機械学会2016年度年次大会　2016/09/11

  241. 分子動力学法を用いたアイオノマ薄膜内部の水クラスタ構造とプロトン輸送特性の相関に関する研究

    青地成二, 馬渕拓哉, 徳増崇

    日本機械学会2016年度年次大会　2016/09/11

  242. PEFCアイオノマーにおける酸素透過特性の分子動力学解析

    栗原祐也, 馬渕拓哉, 徳増崇

    日本機械学会2016年度年次大会　2016/09/11

  243. 高分子電解質膜内プロトン輸送への鉄(II)イオン混入の影響の評価

    川井喜与人, 馬渕拓哉, 徳増崇

    日本機械学会2016年度年次大会　2016/09/11

  244. 高分子電解質膜内におけるナノ水クラスター構造がプロトン輸送へ与える影響

    馬渕拓哉, 徳増崇

    日本機械学会2016年度年次大会　2016/09/11

  245. Molecular Simulation of Oxygen Permeation Properties through Ionomer on Pt Surface International-presentation

    Y. Kurihara, T. Mabuchi, T. Tokumasu

    30th Conference of The European Colloid and Interface Society　2016/09/04

  246. Molecular Dynamics Study on Effects of Surface Interaction on Ionomer Thin Film Properties: Morphological and Proton Transport Properties International-presentation

    J. Aochi, T. Mabuchi, T. Tokumasu

    30th Conference of The European Colloid and Interface Society　2016/09/04

  247. Dynamics of the Oxygen Scattering on Ionomer Surface in Catalyst Layer of PEFC International-presentation

    M. Nakauchi, T. Mabuchi, I. Kinefuchi, H. Takeuchi, T. Tokumasu

    16th International Conference on Nanotechnology　2016/08/22

  248. Scattering Dynamics of Oxygen Molecules on Nafion Membrane International-presentation

    M. Nakauchi, T. Mabuchi, I. Kinefuchi, H. Takeuchi, T. Tokumasu

    30th International Symposium on Rarefied Gas Dynamics　2016/07/10

  249. 分子動力学法によるPEFCアイオノマー表面における酸素分子散乱・表面拡散現象の解析

    中内将隆, 馬渕拓哉, 徳増崇

    第53回日本伝熱シンポジウム　2016/05/24

  250. 鉄(II)イオン混入高分子電解質膜のプロトン輸送特性の評価

    川井喜与人, 馬渕拓哉, 徳増崇

    第53回日本伝熱シンポジウム　2016/05/24

  251. PEFC触媒層アイオノマーにおける酸素透過特性の分子論的解析

    栗原祐也, 馬渕拓哉, 徳増崇

    第53回日本伝熱シンポジウム　2016/05/24

  252. 分子動力学法を用いた高分子電解質膜内におけるプロトン輸送および水クラスター構造特性の解析

    馬渕拓哉, 徳増崇

    第53回日本伝熱シンポジウム　2016/05/24

  253. Analysis of the Oxygen Scattering Behavior on Ionomer Surface in Catalyst Layer of PEFC International-presentation

    M. Nakauchi, T. Mabuchi, I. Kinefuchi, H. Takeuchi, T. Tokumasu

    International Conference on Renewable Energy and Power Quality　2016/05/04

  254. Reactive Molecular Dynamics Study of Proton Transport in Water Cluster Models of Polymer Electrolyte Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    The First Pacific Rim Thermal Engineering Conference　2016/03/13

  255. Molecular Dynamics Study of Effect of Morphology in Ionomer on Proton Transport International-presentation

    J. Aochi, T. Mabuchi, T. Tokumasu

    The First Pacific Rim Thermal Engineering Conference　2016/03/13

  256. PEFC触媒層のアイオノマー表面における酸素分子散乱挙動の分子動力学的解析

    中内将隆, 馬渕拓哉, 徳増崇

    第29回数値流体力学シンポジウム　2015/12/15

  257. 高分子電解質膜内におけるプロトン輸送および水クラスター構造特性の分子論的解析

    馬渕拓哉, 徳増崇

    第29回数値流体力学シンポジウム　2015/12/15

  258. Molecular Dynamics Study of Proton Transport in Modeled Water Cluster Structure of Polymer Electrolyte Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    228th Electrochemical Society Meeting　2015/10/11

  259. Molecular Simulation of Oxygen Solubility and Diffusivity in Ionomer on Pt Surface International-presentation

    Y. Kurihara, T. Mabuchi, T. Tokumasu

    228th Electrochemical Society Meeting　2015/10/11

  260. Molecular Simulation of Proton Conductivity in Nafion Membrane Contaminated with Ferrous Ion International-presentation

    K. Kawai, T. Mabuchi, T. Tokumasu

    228th Electrochemical Society Meeting　2015/10/11

  261. Effects of Water Structure on Proton Transport in Nafion Thin Films with Molecular Dynamics Simulations International-presentation

    J. Aochi, T. Mabuchi, T. Tokumasu

    228th Electrochemical Society Meeting　2015/10/11

  262. 異種電解質を用いた触媒層アイオノマーにおける酸素透過性の解析

    栗原祐也, 馬渕拓哉, 徳増崇

    日本機械学会2015年度年次大会　2015/09/13

  263. PEFCカソード触媒層のプロトン輸送に関する分子論的研究

    青地成二, 馬渕拓哉, 徳増崇

    日本機械学会2015年度年次大会　2015/09/13

  264. 分子動力学法を用いた高分子電解質膜内におけるプロトン輸送現象の解析

    馬渕拓哉, 徳増崇

    日本機械学会2015年度年次大会　2015/09/13

  265. Molecular Dynamics Study on Effects of Wettability of Surface on Proton Transport in Polymer Electrolyte Thin Films International-presentation

    J. Aochi, T. Mabuchi, T. Tokumasu

    31th European Conference on Surface Science　2015/08/31

  266. Effect of Structure of Nafion and Hydrocarbon Ionomer on Oxygen Solubility International-presentation

    K. Kawai, T. Mabuchi, T. Tokumasu

    5th European PEFC and H2 Forum 2015　2015/06/30

  267. PEFCアイオノマーの構造が酸素溶解性に与える影響についての分子動力学的解析

    栗原祐也, 馬渕拓哉, 徳増崇

    第52回日本伝熱シンポジウム　2015/06/03

  268. 高分子電解質膜内におけるクラスター構造がイオン伝導性に与える影響の分子論的解析

    馬渕拓哉, 徳増崇

    第52回日本伝熱シンポジウム　2015/06/03

  269. 固体高分子形燃料電池カソード触媒層のプロトン輸送特性に関する分子論的研究

    青地成二, 馬渕拓哉, 徳増崇

    第22回燃料電池シンポジウム　2015/05/28

  270. PEFC触媒層アイオノマーの酸素透過性に関する分子論的解析

    栗原祐也, 馬渕拓哉, 徳増崇

    第22回燃料電池シンポジウム　2015/05/28

  271. 分子動力学法を用いたナフィオン膜内プロトン輸送メカニズムに関する解析

    馬渕拓哉, 徳増崇

    第22回燃料電池シンポジウム　2015/05/28

  272. Molecular Dynamics Study of Water Cluster Properties in Polymer Electrolyte Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    5th International Symposium on Micro and Nano Technology　2015/05/18

  273. A Molecular Dynamics Study of Proton Hopping in Polymer Electrolyte Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    The 5th TSME International Conference on Mechanical Engineering　2014/12/17

  274. PEFC触媒層アイオノマーにおける酸素透過性の解析

    栗原祐也, 馬渕拓哉, 徳増崇

    第28回数値流体力学シンポジウム　2014/12/09

  275. 高分子電解質膜内におけるプロトン輸送メカニズムの分子論的解析

    馬渕拓哉, 徳増崇

    第28回数値流体力学シンポジウム　2014/12/09

  276. PEFC触媒層アイオノマーにおける酸素透過性の分子論的解析

    栗原祐也, 馬渕拓哉, 徳増崇

    第27回計算力学講演会　2014/11/22

  277. An Improved EVB Model for Proton Transport in Polymer Electrolyte Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    226th Electrochemical Society Meeting　2014/10/05

  278. Molecular Simulation of Oxygen Permeation through Ionomer in Catalyst Layer International-presentation

    Y. Kurihara, T. Mabuchi, T. Tokumasu

    226th Electrochemical Society Meeting　2014/10/05

  279. Numerical Analysis of Proton Conductivity in Hydrated Nafion Membrane Contaminated with Iron Ion International-presentation

    K. Kawai, T. Mabuchi, T. Tokumasu

    226th Electrochemical Society Meeting　2014/10/05

  280. 金属イオン混入時における高分子電解質膜のプロトン伝導特性の評価

    川井喜与人, 馬渕拓哉, 徳増崇

    日本機械学会2014年度年次大会　2014/09/07

  281. 分子動力学法を用いた触媒層アイオノマーにおける酸素透過性の解析

    栗原祐也, 馬渕拓哉, 徳増崇

    日本機械学会2014年度年次大会　2014/09/07

  282. A Molecular Dynamics Study of Proton Hopping in Nafion Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    4th Micro and Nano Flows Conference　2014/09/07

  283. Atomistic Study of Proton Hopping Mechanism in Hydrated Nafion Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    The 6th IEEE International Nanoelectronics Conference 2014　2014/07/28

  284. A Molecular Dynamics Study of Proton Transport in Hydrated Nafion Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    9th Liquid Matter Conference　2014/07/21

  285. 触媒層アイオノマーの酸素透過特性に関する分子動力学的解析

    栗原祐也, 馬渕拓哉, 徳増崇

    第21回燃料電池シンポジウム　2014/05/29

  286. 分子動力学法を用いた高分子電解質膜内におけるプロトン輸送メカニズムの解析

    馬渕拓哉, 徳増崇

    第21回燃料電池シンポジウム　2014/05/29

  287. 分子動力学法を用いた高分子電解質膜内におけるプロトン輸送特性の解析

    馬渕拓哉, 徳増崇

    第51回日本伝熱シンポジウム　2014/05/21

  288. A Molecular Dynamics Study of Proton and Water Diffusivity in Polymer Electrolyte Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    The 5th International Conference on Heat Transfer and Fluid Flow in Microscale　2014/04/22

  289. 高分子電解質内におけるプロトン輸送メカニズムに関する分子動力学的解析

    馬渕拓哉, 徳増崇

    第5回マイクロ・ナノ工学シンポジウム　2013/11

  290. A Molecular Dynamics Study for Diffusivity of Proton and Water in Nafion Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    Tenth International Conference on Flow Dynamics　2013/11

  291. Molecular Dynamics Study of Proton and Water Transfer in Polyelectrolyte Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    The 12th International Symposium on Fluid Control, Measurement and Visualization　2013/11

  292. A Revised EVB Model for Proton Transport in Hydrated Nafion Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    224th Electrochemical Society Meeting　2013/10

  293. Molecular Dynamics Simulation of Proton Transport in Polyelectrolyte Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    4th International Symposium on Micro and Nano Technology　2013/10

  294. 分子動力学法を用いた高分子電解質膜内における水・プロトン輸送特性の解析

    馬渕拓哉, 徳増崇

    日本機械学会2013年度年次大会　2013/09

  295. Molecular Simulation of Proton Transport in Polyelectrolyte Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    International Soft Matter Conference 2013　2013/09

  296. Molecular Dynamics Study of Proton and Water Transport in Nafion Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    11th International Conference on Nanochannels, Microchannels, and Minichannels　2013/06

  297. 高分子電解質膜内におけるプロトン・水分子輸送特性に関する分子動力学的解析

    馬渕拓哉, 徳増崇

    第50回日本伝熱シンポジウム　2013/05

  298. Analysis of Water Molecules and Hydronium Ions Dynamics in Nafion Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    Third International Forum on Heat Transfer　2012/11

  299. Molecular Simulation of Proton and Water Transport in Hydrated Nafion Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    222nd Electrochemical Society Meeting　2012/10

  300. 分子動力学法を用いた水和ナフィオン内の水・プロトン輸送特性の解析

    馬渕拓哉, 徳増崇

    日本機械学会2012年度年次大会　2012/09

  301. 高分子電解質膜内におけるプロトン・水輸送特性の分子論的解析

    馬渕拓哉, 徳増崇

    日本流体力学会年会2012　2012/09

  302. Atomistic Simulation of Proton and Water Transport in Hydrated Nafion Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    Ninth International Conference on Flow Dynamics　2012/09

  303. Molecular Dynamics Study of Proton and Water Transfer in Nafion Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    10th World Congress on Computational Mechanics　2012/07

  304. 分子動力学法を用いた高分子電解質膜内の水・プロトン輸送特性の解析

    馬渕拓哉, 徳増崇

    第19回燃料電池シンポジウム　2012/05

  305. 分子動力学を用いた水和ナフィオン内プロトン・水分子輸送特性の解析

    馬渕拓哉, 徳増崇

    第49回日本伝熱シンポジウム　2012/05

  306. 分子動力学法によるPEFC高分子膜内におけるプロトン・水分子輸送特性の解析

    馬渕拓哉, 徳増崇

    第25回数値流体力学シンポジウム　2011/12

  307. Molecular Dynamics Study of Proton and Water Transfer in Polyelectrolyte Membrane International-presentation

    T. Mabuchi, T. Tokumasu

    Eighth International Conference on Flow Dynamics　2011/11

  308. Analysis of Proton and Water Transfer in Perfluorosulfonic Acid Membrane by Molecular Dynamics Simulation International-presentation

    T. Mabuchi, T. Tokumasu

    220th Electrochemical Society Meeting　2011/10

  309. 固体高分子形燃料電池内部の高分子膜内におけるプロトン・水分子輸送特性に関する分子動力学的解析

    馬渕拓哉, 徳増崇

    日本機械学会2011年度年次大会　2011/09

  310. 高分子電解質膜内部のプロトン・水分子輸送に関する分子動力学的解析

    馬渕拓哉, 徳増崇

    第18回燃料電池シンポジウム　2011/05

  311. 固体高分子形燃料電池電解質膜におけるセリウムイオン輸送特性の含水率依存性

    鈴木寛人, 馬渕拓哉, 徳増崇

    日本機械学会東北支部講演会　2025/03/17

  312. 高分子相分離現象の粗視化分子動力学シミュレーション Invited

    馬渕 拓哉

    第28回高分子計算機科学研究会講座　2024/07/11

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Research Projects 27

  1. Engineering Biology of Cell Membranes Competitive

    2025/12 - 2031/03

  2. 燃焼合成による担持金属触媒マルチスケール構造の選択的制御 Competitive

    長澤 剛, 馬渕拓哉

    Offer Organization: 日本学術振興会

    System: 科学研究費助成事業

    Category: 基盤研究(B)

    Institution: 東京科学大学

    2026/04 - 2030/03

  3. 血管内における被膜気泡のスケール横断力学の創成 Competitive

    金川哲也, 武石直樹, 馬渕拓哉, 吉田憲司

    Offer Organization: 日本学術振興会

    System: 科学研究費助成事業

    Category: 基盤研究(B)

    Institution: 筑波大学

    2026/04 - 2030/03

  4. 分散媒の蒸発を伴う高分子電解質濃厚系における材料移動・析出現象の解明と制御 Competitive

    鈴木 崇弘, 佐藤 健, 馬渕 拓哉

    Offer Organization: 日本学術振興会

    System: 科学研究費助成事業

    Category: 基盤研究(B)

    Institution: 大阪大学

    2025/04 - 2028/03

  5. ナノ空間反応性イオン輸送制御システムの創出

    馬渕 拓哉

    Offer Organization: 科学技術振興機構

    System: 戦略的な研究開発の推進 創発的研究支援事業

    Institution: 東北大学

    2022 - 2028

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    材料科学視点から生命科学視点への異分野融合的イノベーションによって「人工DNAチャネルによるイオン選択性の制御」および「人工相分離構造体によるイオン濃度の制御」という2つの時間・空間スケールの異なる現象を融合させた人工イオンチャネルを分子論的アプローチから設計することで、現在のイオンチャネルの概念や常識から脱却し、破壊的イノベーションをもたらす新たな細胞内人工イオン輸送制御システムの創出を目指します。

  6. Education and Human Resource Exchange in Molecular Simulation Technologies for Interdisciplinary Research Integrating Life and Engineering Sciences

    Offer Organization: JST

    System: NEXUS Young Talents Exchange and Capacity Development Program (Y-tec)

    2025/01 - 2027/03

  7. 液面上パルス放電が誘起する気液界面反応場の時空間マルチスケール解析とその高度制御 Competitive

    高橋 克幸, 高木 浩一, 馬渕 拓哉, 竹内 希

    Offer Organization: 日本学術振興会

    System: 科学研究費助成事業

    Category: 基盤研究(B)

    Institution: 岩手大学

    2024/04 - 2027/03

  8. 人工相分離構造体による可逆性動的反応場の制御と分子論的理解 Competitive

    馬渕 拓哉

    Offer Organization: 日本学術振興会

    System: 科学研究費助成事業

    Category: 基盤研究(B)

    Institution: 東北大学

    2023/04 - 2027/03

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    本研究では、分子動力学（molecular dynamics: MD）を用いて実験的に困難である相分離構造体内の動的領域を可視化することで、同内分子の分布および流動性と機能性との相関を系統的に評価する。MD法には複数のモデルが存在し、扱う対象の粒度に応じて再現可能な現象の時間的・空間的スケールが大きく異なる。相分離はμsオーダー以上の時間を要する現象のため、全原子MD法で再現することは困難である。そこで、複数の原子を1つの粗視化粒子として取り扱う上位の粗視化MD法を用いて相分離形成現象について解析を行う。当該年度は粗視化MD法による高次構造解析モデルを構築した。適切な相互作用パラメータが存在しない一部の分子においては、MARTINI力場パラメータの決定方法に則り、全原子MD計算で得られた結果を利用して自由エネルギーの観点からボトムアップ的に複数の原子を1つの粗視化粒子として取り扱う粗視化モデルを構築した。人工分子の自由エネルギーを全原子MD計算により取得し、その結果を基にMARTINI力場で予め定義されている複数の粗視化粒子モデルの中から一つを割り当てた。荷電分子など自由エネルギーを全原子MDの結果と一致させることが困難な場合は、全原子MD計算より動径分布関数などの構造情報に関する分布関数のデータを取得し、粗視化粒子の分布が一致するように粗視化ポテンシャルの繰り返し修正を行うIterative Boltzmann Inversion法を用いて相互作用パラメータを決定した。申請者は既に独自に改良した分極モデルをMARTINI力場に導入した実績があり、本研究提案でもそれらの知見を活用して粗視化モデルを構築した。

  9. Integrating QM/MM Simulations and Computational Drug Design for Targeting Cancer-Associated Enzymes (Protein Kinases)

    Offer Organization: Tohoku University

    System: FY2025 Tohoku University Africa Strategic Early-career Internship Fellow Program

    2025/11 - 2026/01

  10. Molecular Analysis of Nanoscale Transport Phenomena in Anion Exchange Membranes for Fuel Cells

    Offer Organization: Tohoku University

    System: FY2024 Tohoku University Africa Strategic Early-career Internship Fellow Program

    2024/10 - 2025/03

  11. 人工DNAチャネルを用いたプロトン透過および膜貫通制御システムの分子論的設計

    馬渕 拓哉

    Offer Organization: 日本学術振興会

    System: 科学研究費助成事業 学術変革領域研究(A)

    Category: 学術変革領域研究(A)

    Institution: 東北大学

    2023/04 - 2025/03

  12. Molecular dynamics study of membrane-spanning DNA channels

    Takuya MABUCHI

    Offer Organization: Frontier Research Institute for Interdisciplinary Sciences

    System: Tohoku Initiative for Fostering Global Researchers for Interdisciplinary Sciences

    2020/12 - 2025/03

  13. Development of kinetics-controlling molecules for construction of asymmetric structures Competitive

    Takahiro Muraoka, Tomohide Saio, Masaki Okumura, Takuya MABUCHI

    Offer Organization: Japan Society for the Promotion of Science

    System: Grants-in-Aid for Scientific Research

    Category: Grant-in-Aid for Transformative Research Areas (B)

    Institution: Tokyo University of Agriculture and Technology

    2021/08/23 - 2024/03/31

  14. Development of high-efficient method to detect protein denaturing Competitive

    Shinichi Sato, Takuya Mabuchi

    Offer Organization: Frontier Research Institute for Interdisciplinary Sciences

    System: Program for Creation of Interdisciplinary Research

    2022/04 - 2024/03

  15. Molecular dynamics(MD) modeling of the aptamer-target binding mechanisms and its application in designing aptamer-modified fiber sensors Competitive

    Yuanyuan Guo, Takuya Mabuchi

    Offer Organization: Tohoku Initiative for Fostering Global Researchers for Interdisciplinary Sciences (TI-FRIS)

    System: TI-FRIS FY2022 Grant for Interdisciplinary Research

    2022/04 - 2024/03

  16. 生命・工学分野を融合した学際研究における日本の先端的分子シミュレーション技術について学ぶ体験交流 Competitive

    馬渕 拓哉

    Offer Organization: 国立研究開発法人科学技術振興機構

    System: 国際青少年サイエンス交流事業（さくらサイエンスプログラム）さくら招へいプログラム

    Institution: 東北大学

    2023/06 - 2023/06

  17. Atomic transport in cavities of supramolecules studied by atomic collisions and topological data analysis Competitive

    Offer Organization: Frontier Research Institute for Interdisciplinary Sciences

    System: Program for Creation of Interdisciplinary Research

    2021/04 - 2023/03

  18. Development and Characterization of High-Performance Anion Exchange Membrane for Alkaline Fuel Cells Competitive

    Takuya MABUCHI

    Offer Organization: JSPS

    System: Bilateral Programs (South Africa)

    2021/04 - 2023/03

  19. Design and Development of Lanthanide Metal-Organic Frameworks with High CO2 Uptake and Chemical Stability Competitive

    Takuya MABUCHI

    Offer Organization: JSPS

    System: Bilateral Programs (Indonesia)

    2020/04 - 2023/03

  20. 不良タンパク質の高感度検出手法の確立

    馬渕 拓哉, 奥村 正樹, 佐藤 伸一

    Offer Organization: 東北大学学際科学フロンティア研究所

    System: 学際研究共創プログラム

    2020/04 - 2022/03

  21. Theoretical design of highly ion conductive membranes for alkaline fuel cells using reactive molecular dynamics simulations

    Mabuchi Takuya

    Offer Organization: Japan Society for the Promotion of Science

    System: Grants-in-Aid for Scientific Research

    Category: Grant-in-Aid for Early-Career Scientists

    Institution: Tohoku University

    2019/04/01 - 2021/03/31

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    A reactive molecular dynamics simulation has been performed to understand the anion transport mechanisms including the Grotthuss mechanism. The anharmonic two-state empirical valence bond model has been developed to describe efficiently anion transport through the Grotthuss hopping mechanism within the simplicity of the theoretical framework. The relationship between anion transport and water clustering in polymer electrolyte membranes have been characterized and the cluster analyses elicit that the clustering growth behavior below and above the percolation strongly affect the anion transport properties.

  22. 材料科学分野における日本の先端的分子シミュレーション技術について学ぶ体験交流

    馬渕 拓哉

    Offer Organization: 科学技術振興機構

    System: さくらサイエンスプログラム

    Institution: 東北大学

    2021/03 - 2021/03

  23. 材料科学分野における日本の先端的分子シミュレーション技術について学ぶ体験交流

    馬渕 拓哉

    Offer Organization: 科学技術振興機構

    System: さくらサイエンスプログラム（オンライン交流）

    Institution: 東北大学

    2020/11 - 2020/12

  24. Development of highly proton conductive membranes by controlling microstructures using quantum and molecular analysis

    Mabuchi Takuya

    Offer Organization: Japan Society for the Promotion of Science

    System: Grants-in-Aid for Scientific Research

    Category: Grant-in-Aid for Young Scientists (B)

    Institution: Tohoku University

    2017/04/01 - 2019/03/31

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    Using the simulator based on the coarse-grained MD method that enables to evaluate proton transport in high-order microstructures, the simulations with a variety of molecular structure parameters (e.g., molecular weight, block ratio, length, etc.) have been carried out, and the conditions that can stabilize the specific water structure such as cylinder and lamellar have been clarified. In particular, the combination of different kinds of backbone and sidechain polymer affects the water cluster structure, which results in changes in proton transport.

  25. 量子・分子論の融合解析に基づいた膜構造制御による高プロトン伝導性電解質膜の開発

    馬渕 拓哉

    Offer Organization: 日本学術振興会

    System: 科学研究費助成事業

    Category: 特別研究員奨励費

    Institution: 東京大学

    2016/04/22 - 2019/03/31

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    今年度は，「散逸粒子動力学法によるメゾスケール水チャンネル構造内プロトン輸送評価シミュレータ」の構築に取り組んできた．これまでの分子動力学法による計算結果を利用してボトムアップ的に散逸粒子動力学モデルを構築する独自に開発した手法を用いることで，メゾスケールの空間スケールにおいてナノスケール流動現象を正確に扱うことを実現した高解像度のメゾスケール水チャンネル構造内プロトン輸送評価シミュレータの構築を目指している．これまでの成果は，学術誌および国内・国際会議で発表した． 散乱実験において電解質膜内には水チャンネル構造の数十nm～数百nmの特徴的な周期構造長さに由来する散乱ピークが示されており，水チャンネル構造に関して実験的な観点から，シリンダー構造やラメラ構造など様々な水クラスターモデルが提唱されている．これら分子スケールと連続体スケールの中間的な空間スケールであるメゾスケール現象の解析に有効な手法として散逸粒子動力学法が挙げられる．本研究では，これまでのMD法による計算結果を利用してボトムアップ的に散逸粒子動力学モデルを構築する申請者の受入先研究室で独自に開発した手法を用いることで，メゾスケールの空間スケールにおいてナノスケール流動現象を正確に扱うことを実現した高解像度のメゾスケール水チャンネル構造内プロトン輸送評価シミュレータの構築に取り組んできた．これにより，電解質膜内部に形成されたメゾスケール水チャンネル形状を明確にし，プロトン伝導特性との相関を評価することが可能となる．また，水チャンネル構造特性を静的構造因子として評価することで，本シミュレータによって得られた計算結果を共同研究先によるSANS実験結果と比較を行い，妥当性の検証を行うとともに，シミュレータの改善を行ってきた．

  26. 高分子電解質膜ナノ・メゾ構造内におけるプロトン輸送メカニズムの量子・分子論的解析

    馬渕 拓哉

    Offer Organization: 日本学術振興会

    System: 科学研究費助成事業

    Category: 特別研究員奨励費

    Institution: 東北大学

    2013/04/01 - 2016/03/31

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    今年度は，ホッピング現象を考慮したプロトン輸送シミュレータを用いて電解質膜内におけるプロトン輸送メカニズムについて解析を行い，その成果は学術雑誌および国内・国際学会で発表した． 本研究ではホッピング現象を考慮するために，Empirical Valence Bond (EVB)法を基に改良を加えた独自の分子間相互作用のモデル関数を確立し，そのパラメータは量子化学計算の結果を基にホッピング時のエネルギー障壁を再現できるように決定した．これにより，従来は困難とされてきたホッピング現象をMD計算で扱うことを可能にした．さらに，同シミュレータを電解質膜モデルに導入し，ホッピング機構と電解質膜内部の数nm程度の大きさの水クラスター構造を同時に考慮した電解質膜内部での物質移動現象を解析し，これまで明らかにされてこなかったホッピング現象がプロトン輸送に与える影響を明確にした．同時に，得られたプロトン拡散係数は実験結果とよく一致しており，ホッピングモデルの妥当性が示された．この成果は，国際学術誌のJournal of Chemical Physicsに発表した． また，上記シミュレータを用いて電解質膜内のプロトン伝導特性の解明と支配因子の特定を実施した．水クラスター構造に関して(i)各含水率における水クラスターサイズ分布，(ii)水分子の水素結合により形成される一連のネットワーク構造の長さ，(iii)水分子１つあたりの平均水素結合数，のデータからクラスターの大きさや連結性を定量的に評価した．また，これら構造特性の温度，圧力，含水率等のパラメータとプロトン拡散係数の関係性から，プロトン伝導特性と水クラスターの連結性（水チャンネル構造）に強い相関があることを突き止めた．さらに，この結果に基づき，効率的なプロトン輸送に必要な含水率を定量的に見積もる指標を提示することに世界で初めて成功した．この成果は，米国電気化学会雑誌のECS Transactionsに発表した．

  27. 高分子電解質膜ナノ・メゾ構造内におけるプロトン輸送メカニズムの量子・分子論的解析

    馬渕 拓哉

    Offer Organization: 東北大学

    System: 学際高等研究教育院研究費

    2013/04 - 2016/03

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Teaching Experience 7

  1. Intelligent Mechanosystem Analysis　Tohoku University

  2. Nano-Flow Science　Tohoku University

  3. Exercises in Computer-aided Problem Solving　Tohoku University

  4. Exercises in Computer-aided Problem Solving　Tohoku University Undergraduate (specialized)

  5. Interdisciplinary seminar　Tohoku University Graduate (liberal arts)

  6. Team-based Engineering for Invention　Tohoku University Undergraduate (specialized)

  7. Introductory Seminar　Tohoku University Undergraduate (specialized)

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Social Activities 15

  1. ながれの科学

    みやぎ県民大学 大学開放講座

    2025/09/05 - 2025/09/05

  2. 八戸高等専門学校 東北大学学際科学フロンティア研究所説明会

    2023/01/17 - 2023/01/17

  3. Workshop on Biosystems Design -From nanotechnology to microfluidics in biotechnology

    2022/12/08 - 2022/12/08

  4. KKU-FRIS/DIARE Joint Virtual Workshop for Students

    2022/07/06 - 2022/07/06

  5. FRIS-KU Interdisciplinary Research Joint Workshop

    2021/12/17 - 2021/12/17

  6. Molecular Dynamics Simulation in Engineering Application

    2020/11/11 - 2020/12/17

  7. Molecular Dynamics School

    2020/02/24 - 2020/03/01

  8. FRIS news

    2019/11/28 - 2019/11/29

  9. SA-JP Joint Research Seminar

    2021/08/26 -

  10. Multiscale Modeling and Simulation of Ionomer Self-Assembly for Polymer Electrolyte Fuel Cells

    2021/05/21 -

  11. AGC商品開発研究所セミナー

    2018/11/12 -

  12. 東北大学片平まつり2017

    2017/10 -

  13. 東北大学片平まつり2015

    2015/10 -

  14. 東北大学片平まつり2013

    2013/10 -

  15. 東北大学片平まつり2011

    2011/10 -

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Media Coverage 13

  1. Knowledge exchange activity project “Interdisciplinary Exchange Workshop for Future of Thailand and Japan (IEWF-TJ) in Chiang Mai 2024”

    Office of Research Administration　News by CMU Research Administration Office　https://ora.oou.cmu.ac.th/%E0%B9%82%E0%B8%84%E0%B8%A3%E0%B8%87%E0%B8%81%E0%B8%B2%E0%B8%A3%E0%B8%81%E0%B8%B4%E0%B8%88%E0%B8%81%E0%B8%A3%E0%B8%A3%E0%B8%A1%E0%B9%81%E0%B8%A5%E0%B8%81%E0%B9%80%E0%B8%9B%E0%B8%A5%E0%B8%B5%E0%B9%88/

    2024/05/20

    Type: Internet

  2. Research Data from Tohoku University Update Understanding of Physics (Reactive Force Field Molecular Dynamics Study of the Effects of Gaseous Species On the Composition and Crystallinity of Silicon-germanium Thin Films)

    NewsRx　Japan Daily Report

    2023/07

    Type: Internet

  3. Udayana University Faculty of Engineering Students Participate in the Sakura Science Exchange Program at Tohoku University

    Udayana University Faculty of Engineering　Udayana University Faculty of Engineering News　https://ft.unud.ac.id/posts/udayana-university-faculty-of-engineering-students-participate-in-the-sakura-science-exchange-program-at-tohoku-university

    2023/06/14

    Type: Internet

  4. DNAナノポアの高効率膜挿入手法の開発

    東北大学、長岡技術科学大学　東北大学（https://www.tohoku.ac.jp/japanese/2023/05/press20230530-01-dna.html）、長岡技術科学大学（https://www.nagaokaut.ac.jp/shincyaku/202305/30.html）

    2023/05/30

    Type: Internet

  5. Data on Photocatalytics Reported by Researchers at Tohoku University (Switching Type I/type Ii Reactions By Turning a Photoredox Catalyst Into a Photo-driven Artificial Metalloenzyme)

    NewsRx　Japan Daily Report

    2023/05

    Type: Internet

  6. タンパク質のアミノ酸残基選択的ラベル化を可能とする光駆動型人工金属酵素の開発～働く環境の変化で潜在能力を引き出す～

    東北大学、科学技術振興機構（ＪＳＴ）　東北大学（https://www.tohoku.ac.jp/japanese/2023/03/press20230317-01-label.html）、JST（https://www.jst.go.jp/pr/announce/20230317/index.html）

    2023/03/17

    Type: Internet

  7. Networks (Prediction of the Adsorption Properties of Liquid At Solid Surfaces With Molecular Scale Surface Roughness Via Encoding-decoding Convolutional Neural Networks)

    Daily News Network

    2023/03

    Type: Internet

  8. Investigators from Tohoku University Report New Data on Extracellular Matrix Proteins (Coacervate Formation of Elastin-like Polypeptides In Explicit Aqueous Solution Using Coarse-grained Molecular Dynamics Simulations)

    NewsRx　Japan Daily Report

    2023/03

    Type: Internet

  9. Researchers from Tohoku University Report on Findings in Atomic Layer Deposition (Growth Mechanism Study of Boron Nitride Atomic Layer Deposition By Experiment and Density Functional Theory)

    NewsRx　Japan Daily Report

    2023/02

    Type: Internet

  10. Fostering Young Researchers in FRIS

    Tohoku University

    2021/07

    Type: Internet

  11. 東北大学 学際科学フロンティア研究所 紹介映像

    東北大学公式YouTubeチャンネル

    2018/12

    Type: Internet

  12. 開発の現場 若手・中堅研究開発者による座談会

    燃料電池開発情報センター　日本の燃料電池開発の歴史　P307-314

    2017/05/25

    Type: Newspaper, magazine

  13. File.38 燃料電池の性能を設計する

    東北大学 流体科学研究所　流体研 Files　東北大学 流体科学研究所 研究者リレーインタビュー

    2017/01/17

    Type: Internet

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Academic Activities 21

  1. Organizing committee

    2026/03/12 - 2026/03/13

    Activity type: Academic society, research group, etc.

  2. Vice Chair

    Iwate University

    2025/08/11 - 2025/08/11

    Activity type: Academic society, research group, etc.

  3. 実行委員

    2024/09/25 - 2024/09/27

    Activity type: Academic society, research group, etc.

  4. 実行委員

    2024/07/02 - 2024/07/02

    Activity type: Academic society, research group, etc.

  5. WG（ワーキンググループ）

    2021/09/24 - 2024/03/31

  6. セッションオーガナイザー

    2023/12/15 - 2023/12/17

    Activity type: Academic society, research group, etc.

  7. Local organizing committee member

    2023/11/06 - 2023/11/08

    Activity type: Academic society, research group, etc.

  8. Local Organizing Committee

    2023/09/11 - 2023/09/15

    Activity type: Academic society, research group, etc.

  9. 実行委員

    2023/08/25 - 2023/08/26

  10. An exchange experience to learn about Japan’s advanced molecular simulation technology in interdisciplinary research that combines the life and engineering fields

    2023/06/11 - 2023/06/17

  11. 実行委員

    2023/03/27 - 2023/03/29

    Activity type: Academic society, research group, etc.

  12. セッションオーガナイザー

    2022/12/14 - 2022/12/16

    Activity type: Academic society, research group, etc.

  13. Organizing committee of the 6th Molecular Robotics Annual Meeting

    2022/11/12 - 2022/11/13

    Activity type: Academic society, research group, etc.

  14. 材料科学分野における先端的分子シミュレーション技術

    2020/11/12 - 2021/12/17

    Activity type: Other

  15. セッションオーガナイザー

    2021/12/14 - 2021/12/16

    Activity type: Academic society, research group, etc.

  16. 実行委員

    2021/05/25 - 2021/05/27

    Activity type: Academic society, research group, etc.

  17. 実行委員

    2019/11/28 - 2019/11/29

    Activity type: Academic society, research group, etc.

  18. セッションオーガナイザー

    2020/12 -

    Activity type: Academic society, research group, etc.

  19. セッションオーガナイザー

    2019/11 -

    Activity type: Academic society, research group, etc.

  20. セッションオーガナイザー

    2018/12 -

    Activity type: Academic society, research group, etc.

  21. セッションオーガナイザー

    2013/11 -

    Activity type: Academic society, research group, etc.

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