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Gota Kikugawa

Section

Institute of Fluid Science

Job title

Professor

Degree

博士（工学）（東京大学）
修士（工学）（東京大学）

researchmap

https://researchmap.jp/read0138541

J-GLOBAL ID

200901097861370811

Research History 6

2025/04 - Present

Tohoku University　Institute of Fluid Science　Professor
2016/04 - 2025/03

Tohoku University　Institute of Fluid Science　Associate Professor
2011/04 - 2016/03

Tohoku University　Institute of Fluid Science　(Sr.) Assistant Professor
2007/04 - 2011/03

Tohoku University　Institute of Fluid Science　Assistant Professor
2007/01 - 2007/03

Tohoku University　Institute of Fluid Science　Assistant Professor
2006/04 - 2006/12

RIKEN　Postdoctoral Fellow

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Education 3

The University of Tokyo　School of Engineering　Department of Mechanical Engineering

2001/04 - 2006/03
The University of Tokyo　Faculty of Engineering

1999/04 - 2001/03
The University of Tokyo　College of Arts and Sciences

1997/04 - 1999/03

Committee Memberships 2

日本機械学会熱工学部門　部門幹事

2024/04 - 2025/03
日本機械学会熱工学部門　広報委員長

2021/04 - 2024/03

Professional Memberships 4

JAPAN SOCIETY OF THERMOPHYSICAL PROPERTIES
日本伝熱学会
日本機械学会
日本伝熱学会

Research Interests 6

輸送現象
分子動力学
熱工学
Transport Phenomena
Molecular Dynamics
Thermal Engineering

Research Areas 2

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

Awards 10

武藤栄次賞

2022/03　日本設計工学会
平成30年度日本伝熱学会学術賞

2019/05
平成30年度科学技術分野の文部科学大臣表彰若手科学者賞

2018/04　文部科学省　有機分子修飾膜の分子構造に基づく界面熱輸送制御の研究
平成28年度日本伝熱学会貢献賞

2017/05　日本伝熱学会
日本機械学会熱工学部門講演論文表彰

2014/11
平成24年度日本伝熱学会学術賞

2013/05
日本熱物性学会賞論文賞

2011/11
平成21年度日本伝熱学会奨励賞

2010/05
2008年度（第86期）日本機械学会熱工学部門講演論文表彰

2009/11
日本機械学会奨励賞（研究）

2009/04

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Papers 178

Thermal oxidative degradation of cyanate- and amine-cured epoxy resins: Experiment and ReaxFF simulation

Yoshiaki Kawagoe, Gota Kikugawa, Shohei Komori, Keiichi Shirasu, Tomonaga Okabe

Thermochimica Acta　747　179949-179949　2025/05
Publisher: Elsevier BV
DOI： 10.1016/j.tca.2025.179949 　

ISSN： 0040-6031
Enhancing Epoxy Resin Curing: Investigating the Catalytic Role of Water as a Trace Impurity in Dense Crosslinked Network Formation Using an Advanced cat-GRRM/MC/MD Method1

Yingxiao Xi, Hironobu Fukuzawa, Gota Kikugawa, Yinbo Zhao, Yoshiaki Kawagoe, Tomonaga Okabe, Hajime Kishi, Naoki Kishimoto

Polymer　127675-127675　2024/09
Publisher: Elsevier BV
DOI： 10.1016/j.polymer.2024.127675 　

ISSN： 0032-3861
Determination of interaction parameters in a bottom-up approach employed in reactive dissipative particle dynamics simulations for thermosetting polymers

Kaiwen Li, Gota Kikugawa, Yoshiaki Kawagoe, Yinbo Zhao, Tomonaga Okabe

Soft Matter　20　(23)　4591-4607　2024/05/14

DOI： 10.1039/d3sm01743e 　

ISSN： 1744-683X

eISSN： 1744-6848
Constructing and characterizing various multi-component crosslinked epoxy resins based on molecular dynamics simulations with a curing reaction model

Yinbo Zhao, Gota Kikugawa, Keiichi Shirasu, Yoshiaki Kawagoe, Tomonaga Okabe

Polymer　297　126817-126817　2024/03
Publisher: Elsevier BV
DOI： 10.1016/j.polymer.2024.126817 　

ISSN： 0032-3861
Dissipative Particle Dynamics Simulation for Reaction-Induced Phase Separation of Thermoset/Thermoplastic Blends

Yoshiaki Kawagoe, Gota Kikugawa, Keiichi Shirasu, Yuuki Kinugawa, Tomonaga Okabe

The Journal of Physical Chemistry B　2024/02/19
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.jpcb.3c07756 　

ISSN： 1520-6106

eISSN： 1520-5207
Micromechanics study of short carbon fiber-reinforced thermoplastics fabricated via 3D printing using design of experiments

Keiichi Shirasu, Yudai Yamaguchi, Yamato Hoshikawa, Gota Kikugawa, Hironori Tohmyoh, Tomonaga Okabe

Materials Science and Engineering: A　891　145971-145971　2024/01
Publisher: Elsevier BV
DOI： 10.1016/j.msea.2023.145971 　

ISSN： 0921-5093
Development of cat-GRRM/MC/MD method for the simulation of cross-linked network structure formation with molecular autocatalysis

Yingxiao Xi, Hironobu Fukuzawa, Shoji Fukunaga, Gota Kikugawa, Yinbo Zhao, Yoshiaki Kawagoe, Tomonaga Okabe, Naoki Kishimoto

Molecular Catalysis　552　113680-113680　2024/01
Publisher: Elsevier BV
DOI： 10.1016/j.mcat.2023.113680 　

ISSN： 2468-8231
Molecular dynamics simulations for interfacial structure and affinity between carboxylic acid-modified Al2O3 and polymer melts

Takamasa Saito, Masaki Kubo, Takao Tsukada, Eita Shoji, Gota Kikugawa, Donatas Surblys, Momoji Kubo

The Journal of Chemical Physics　159　(16)　2023/10/27
Publisher: AIP Publishing
DOI： 10.1063/5.0169721 　

ISSN： 0021-9606

eISSN： 1089-7690

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Controlling the dispersion state of nanoparticles in a polymer matrix is necessary to produce polymer nanocomposites. The surface modification of nanoparticles is used to enable their dispersion in polymers. Moreover, molecular dynamics (MD) simulations are useful for revealing the interfacial properties between nanoparticles and polymers to aid in the design of materials. In this study, the effect of surface coverage, modifier length, and polymer species on the interfacial structure and affinity between surface-modified Al2O3 and polymer melts were investigated using all-atom MD simulations. Hexanoic, decanoic, and tetradecanoic acids were used as surface modifiers, and polypropylene (PP), polystyrene (PS), and poly (methyl methacrylate) (PMMA) were used as polymers. The work of adhesion Wadh and the work of immersion Wimm were selected as quantitative measures of affinity. Wadh was calculated using the phantom-wall approach, and Wimm was calculated by simply subtracting the surface tension of polymers γL from Wadh. The results showed that Wadh and Wimm were improved by surface modification with low coverage, owing to a good penetration of the polymer. The effect of modifier length on Wadh and Wimm was small. Whereas Wadh increased in the following order: PP &lt; PS &lt; PMMA, Wimm increased as follows: PMMA &lt; PS &lt; PP. Finally, the trend of Wadh and Wimm was organized using the Flory–Huggins interaction parameter χ between the modifier and the polymer. This study demonstrates that the interfacial affinity can be improved by tuning the surface coverage and modifier species depending on the polymer matrix.
Molecular-scale investigation on relationship between thermal conductivity and the structure of crosslinked epoxy resin

Yinbo Zhao, Gota Kikugawa, Yoshiaki Kawagoe, Keiichi Shirasu, Tomonaga Okabe

International Journal of Heat and Mass Transfer　198　123429-123429　2022/12
Publisher: Elsevier BV
DOI： 10.1016/j.ijheatmasstransfer.2022.123429 　

ISSN： 0017-9310
Effect of surface modifier and solvent on the affinity between the surface-modified solid and organic solvent: A molecular dynamics study

Takamasa Saito, Ryo Takebayashi, Masaki Kubo, Takao Tsukada, Eita Shoji, Gota Kikugawa, Donatas Surblys

AIP Advances　12　(10)　105206-105206　2022/10/01
Publisher: AIP Publishing
DOI： 10.1063/5.0119681 　

eISSN： 2158-3226

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To control the dispersibility of surface-modified nanoparticles in fluid, it is important to evaluate the affinity between surface-modified nanoparticles and solvents and elucidate the effect of surface modification on the affinity at the molecular level. In this study, the effect of the chain length of the surface modifier and solvent on the work of adhesion W_adh was investigated for the carboxylic acid-modified Al₂O₃/ n-alkane interface by molecular dynamics simulations using the phantom-wall method. Here, we adopted hexanoic acid, decanoic acid, and octadecanoic acid as the surface modifiers and n-hexane, n-decane, and n-dodecane as the solvents. At a surface coverage of 100%, the effect of the modifier length on W_adh was small because the solvent did not penetrate any modifier layers with a dense packing state. At a surface coverage of 50%, the solvent penetration was good except for the octadecanoic acid modifier, and W_adh for the decanoic acid modifier was higher than that for the hexanoic acid and octadecanoic acid modifiers. For the decanoic acid modifier with a surface coverage of 50%, the effect of the solvent length on W_adh was small because the density distributions of the modifier and solvent near the interface were almost the same in all solvent systems. Solvent penetration was evaluated using the overlap parameter, which is the degree of overlap of the density distribution. A large penetration resulted in high W_adh. We demonstrated that the affinity between surface-modified nanoparticles and solvents can be increased by ensuring high modifier-solvent penetration via adjusting the surface coverage and surface modifier.
シアネート硬化エポキシ樹脂の熱機械特性に関する実験的評価と分子動力学シミュレーション

Yoshiaki Kawagoe, Shohei Komori, Gota Kikugawa, Keiichi Shirasu, Tomonaga Okabe

Journal of the Japan Society for Composite Materials　48　(4)　134-141　2022/07/15
Publisher: The Japan Society for Composite Materials
DOI： 10.6089/jscm.48.134 　

ISSN： 0385-2563

eISSN： 1884-8559
Multiscale modeling of process-induced residual deformation on carbon-fiber-reinforced plastic laminate from quantum calculation to laminate scale finite-element analysis

Yoshiaki Kawagoe, Kenji Kawai, Yuta Kumagai, Keiichi Shirasu, Gota Kikugawa, Tomonaga Okabe

Mechanics of Materials　170　104332-104332　2022/07
Publisher: Elsevier BV
DOI： 10.1016/j.mechmat.2022.104332 　

ISSN： 0167-6636
(Invited) Nanoscale Wetting and Its Connection with Macroscopic Young's Equation Invited Peer-reviewed

Yasutaka Yamaguchi, Hiroki Kusudo, Carlos Bistafa, Donatas Surblys, Takeshi Omori, Gota Kikugawa

ECS Transactions　108　(4)　93-102　2022/05

DOI： 10.1149/10804.0093ecst 　
Uncovering the Mechanism of Size Effect on the Thermomechanical Properties of Highly Cross-Linked Epoxy Resins International-journal

Yinbo Zhao, Gota Kikugawa, Yoshiaki Kawagoe, Keiichi Shirasu, Naoki Kishimoto, Yingxiao Xi, Tomonaga Okabe

The Journal of Physical Chemistry B　126　(13)　2593-2607　2022/03/24
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.jpcb.1c10827 　

ISSN： 1520-6106

eISSN： 1520-5207
Density Functional Theory for Polymer Phase Separations Induced by Coupling of Chemical Reaction and Elastic Stress Peer-reviewed

Yutaka Oya, Gota Kikugawa, Tomonaga Okabe, Toshihiro Kawakatsu

Advanced Theory and Simulations　5　(1)　2100385-2100385　2022/01
Publisher: Wiley
DOI： 10.1002/adts.202100385 　

ISSN： 2513-0390

eISSN： 2513-0390
Methodology and meaning of computing heat flux via atomic stress in systems with constraint dynamics Peer-reviewed

Donatas Surblys, Hiroki Matsubara, Gota Kikugawa, Taku Ohara

Journal of Applied Physics　130　(21)　215104-215104　2021/12/07
Publisher: AIP Publishing
DOI： 10.1063/5.0070930 　

ISSN： 0021-8979

eISSN： 1089-7550
Obtaining heat flux via atomic stress in systems with many-body interactions and constrained dynamics Peer-reviewed

Donatas SURBLYS, Hiroki MATSUBARA, Gota KIKUGAWA, Taku OHARA

Proceedings of the 2nd Asian Conference on Thermal Science　20321　2021/10
Effect of molecular structure and molecular scale interaction on thermal conductivity of fluorocarbon liquids: A molecular dynamics study Peer-reviewed

Shinsuke Kokubo, Hiroki Matsubara, Donatas Surblys, Gota Kikugawa, Taku Ohara

Proceedings of the 2nd Asian Conference on Thermal Science　20322　2021/10
Relation between the internal molecular structure and thermomechanical properties of multi-component epoxy resin Peer-reviewed

Yinbo Zhao, Gota Kikugawa, Naoki Kishimoto, Yoshiaki Kawagoe, Keiichi Shirasu, Tomonaga Okabe

Proceedings of the 2nd Asian Conference on Thermal Science　20311　2021/10
Thermal conduction over PEG-terminated SAM/water interface with different SAM chain lengths Peer-reviewed

Gota Kikugawa, Leton Chandra Saha, Takashi Yagi, Yuichiro Yamashita, Masahide Sato, Taku Ohara

Proceedings of the 2nd Asian Conference on Thermal Science　20312　2021/10
Erratum: "Evaluation of the work of adhesion at the interface between a surface-modified metal oxide and an organic solvent using molecular dynamics simulations" [J. Chem. Phys. 154, 114703 (2021)]. International-journal

Takamasa Saito, Eita Shoji, Masaki Kubo, Takao Tsukada, Gota Kikugawa, Donatas Surblys

The Journal of chemical physics　155　(6)　069901-069901　2021/08/14

DOI： 10.1063/5.0062003 　
Thermoset resin curing simulation using quantum-chemical reaction path calculation and dissipative particle dynamics Peer-reviewed

Yoshiaki Kawagoe, Gota Kikugawa, Keiichi Shirasu, Tomonaga Okabe

Soft Matter　17　(28)　6707-6717　2021/06/18
Publisher: Royal Society of Chemistry (RSC)
DOI： 10.1039/d1sm00600b 　

ISSN： 1744-683X

eISSN： 1744-6848

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We proposed a coarse-grained curing simulation technique for thermoset resin that combines DPD with an <italic>ab initio</italic> quantum calculation. An all-atom MD system was reconstructed from the DPD system using reverse mapping to evaluate several properties.
Amine/epoxy stoichiometric ratio dependence of crosslinked structure and ductility in amine‐cured epoxy thermosetting resins International-journal International-coauthorship Peer-reviewed

Nobuyuki Odagiri, Keiichi Shirasu, Yoshiaki Kawagoe, Gota Kikugawa, Yutaka Oya, Naoki Kishimoto, Fumio S. Ohuchi, Tomonaga Okabe

Journal of Applied Polymer Science　138　(23)　50542-50542　2021/06/15

DOI： 10.1002/app.50542 　

ISSN： 0021-8995

eISSN： 1097-4628
Evaluation of the work of adhesion at the interface between a surface-modified metal oxide and an organic solvent using molecular dynamics simulations International-journal Peer-reviewed

Takamasa Saito, Eita Shoji, Masaki Kubo, Takao Tsukada, Gota Kikugawa, Donatas Surblys

The Journal of Chemical Physics　154　(11)　114703-114703　2021/03/21
Publisher: AIP Publishing
DOI： 10.1063/5.0040900 　

ISSN： 0021-9606

eISSN： 1089-7690
Comparison of molecular heat transfer mechanisms between water and ammonia in the liquid states International-journal Peer-reviewed

Hiroki Matsubara, Gota Kikugawa, Taku Ohara

International Journal of Thermal Sciences　161　106762-106762　2021/03
Publisher: Elsevier BV
DOI： 10.1016/j.ijthermalsci.2020.106762 　

ISSN： 1290-0729
Heat Conduction Performance over a Poly(ethylene glycol) Self-Assembled Monolayer/Water Interface: A Molecular Dynamics Study International-journal Peer-reviewed

Leton C. Saha, Gota Kikugawa

The Journal of Physical Chemistry B　125　(7)　1896-1905　2021/02/25
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.jpcb.0c09385 　

ISSN： 1520-6106

eISSN： 1520-5207
Molecular dynamics study on flow structure inside a thermal transpiration flow field International-journal Peer-reviewed

Hiroki Yamaguchi, Gota Kikugawa

Physics of Fluids　33　(1)　012005-012005　2021/01/08
Publisher: AIP Publishing
DOI： 10.1063/5.0034146 　

ISSN： 1070-6631

eISSN： 1089-7666
Molecular dynamics simulation of cross-linking processes and material properties for epoxy resins using first-principle calculation combined with global reaction route mapping algorithms International-journal International-coauthorship Peer-reviewed

Yutaka Oya, Masahiro Nakazawa, Keiichi Shirasu, Yuki Hino, Kyosuke Inuyama, Gota Kikugawa, Jing Li, Riichi Kuwahara, Naoki Kishimoto, Hiroki Waizumi, Masaaki Nishikawa, Anthony Waas, Nobuyuki Odagiri, Andrew Koyanagi, Marco Salviato, Tomonaga Okabe

Chemical Physics Letters　762　138104-138104　2021/01

DOI： 10.1016/j.cplett.2020.138104 　

ISSN： 0009-2614

eISSN： 1873-4448
Molecular Dynamics Simulation on Surface Nanobubble at the Graphite-water Interface with Pentanol Surfactants

Takuma Hori, Gota Kikugawa, Ichiro Ueno, Yoichiro Matsumoto

Proceedings of the Twentieth International Symposium on Advanced Fluid Information　151-152　2020/10
Output density quantification of electricity generation by flowing deionized water on graphene International-journal International-coauthorship Peer-reviewed

Kei Kuriya, Kotaro Ochiai, Golap Kalita, Masaki Tanemura, Atsuki Komiya, Gota Kikugawa, Taku Ohara, Ichiro Yamashita, Fumio S. Ohuchi, M. Meyyappan, Seiji Samukawa, Katsuyoshi Washio, Takeru Okada

Applied Physics Letters　117　(12)　123905-123905　2020/09/21
Publisher: AIP Publishing
DOI： 10.1063/5.0018862 　

ISSN： 0003-6951

eISSN： 1077-3118
Structure–Property Correlation Study for Organic Photovoltaic Polymer Materials Using Data Science Approach International-coauthorship Peer-reviewed

Yue Huang, Jingtian Zhang, Edwin S. Jiang, Yutaka Oya, Akinori Saeki, Gota Kikugawa, Tomonaga Okabe, Fumio S. Ohuchi

The Journal of Physical Chemistry C　124　(24)　12871-12882　2020/06/18

DOI： 10.1021/acs.jpcc.0c00517 　

ISSN： 1932-7447

eISSN： 1932-7455
Cross-Plane and In-Plane Heat Conductions in Layer-by-Layer Membrane: Molecular Dynamics Study Peer-reviewed

Yoshiaki Kawagoe, Donatas Surblys, Hiroki Matsubara, Gota Kikugawa, Taku Ohara

Langmuir　36　(23)　6482-6493　2020/06/16
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.langmuir.0c00845 　

ISSN： 0743-7463

eISSN： 1520-5827
Erratum: “Interpretation of Young’s equation for a liquid droplet on a flat and smooth solid surface: Mechanical and thermodynamic routes with a simple Lennard-Jones liquid” [J. Chem. Phys. 150, 044701 (2019)] Peer-reviewed

Yasutaka Yamaguchi, Hiroki Kusudo, Donatas Surblys, Takeshi Omori, Gota Kikugawa

The Journal of Chemical Physics　152　(17)　179901-179901　2020/05/07
Publisher: AIP Publishing
DOI： 10.1063/5.0010630 　

ISSN： 0021-9606

eISSN： 1089-7690
Erratum to “A molecular dynamics study of thermal boundary resistance over solid interfaces with an extremely thin liquid film” (International Journal of Heat and Mass Transfer (2020) 147, (S0017931019306490), (10.1016/j.ijheatmasstransfer.2019.118949)) Peer-reviewed

Xiao Liu, Donatas Surblys, Yoshiaki Kawagoe, Abdul Rafeq Bin Saleman, Hiroki Matsubara, Gota Kikugawa, Taku Ohara

International Journal of Heat and Mass Transfer　150　2020/04

DOI： 10.1016/j.ijheatmasstransfer.2020.119307 　

ISSN： 0017-9310
Evaluation of thermal conductivity and its structural dependence of a single nanodiamond using molecular dynamics simulation Peer-reviewed

Hiroki Matsubara, Gota Kikugawa, Takeshi Bessho, Taku Ohara

Diamond and Related Materials　102　107669　2020/02

DOI： 10.1016/j.diamond.2019.107669 　

ISSN： 0925-9635
A molecular dynamics study of thermal boundary resistance over solid interfaces with an extremely thin liquid film Peer-reviewed

Xiao Liu, Donatas Surblys, Yoshiaki Kawagoe, Abdul Rafeq Bin Saleman, Hiroki Matsubara, Gota Kikugawa, Taku Ohara

International Journal of Heat and Mass Transfer　147　118949　2020/02

DOI： 10.1016/j.ijheatmasstransfer.2019.118949 　

ISSN： 0017-9310
Introducing self-organized maps (SOM) as a visualization tool for materials research and education International-journal International-coauthorship Peer-reviewed

Jimin Qian, Nam Phuong Nguyen, Yutaka Oya, Gota Kikugawa, Tomonaga Okabe, Yue Huang, Fumio S. Ohuchi

Results in Materials　4　100020　2019/12

DOI： 10.1016/j.rinma.2019.100020 　
Molecular dynamics analysis of surfactant effect on water-gas interface

Takuma Hori, Gota Kikugawa, Ichiro Ueno, Yoichiro Matsumoto

Proceedings of the 19th International Symposium on Advanced Fluid Information　202-203　2019/11
A study on nano-scale interfacial phenomena of surface-modified nanoparticle suspension

Eita Shoji, Masaki Kubo, Takao Tsukada, Atsuki Komiya, Gota Kikugawa

Proceedings of the 19th International Symposium on Advanced Fluid Information　174-175　2019/11
Construction of polydisperse polymer model and investigation of heat conduction: A molecular dynamics study of linear and branched polyethylenimine Peer-reviewed

Yoshiaki Kawagoe, Donatas Surblys, Hiroki Matsubara, Gota Kikugawa, Taku Ohara

Polymer　180　121721　2019/10/10

DOI： 10.1016/j.polymer.2019.121721 　

ISSN： 0032-3861
Data Analysis of Multi-Dimensional Thermophysical Properties of Liquid Substances Based on Clustering Approach of Machine Learning International-coauthorship Peer-reviewed

Gota Kikugawa, Yuta Nishimura, Koji Shimoyama, Taku Ohara, Tomonaga Okabe, Fumio S. Ohuchi

Chemical Physics Letters　728　109-114　2019/08

DOI： 10.1016/j.cplett.2019.04.075 　
Application of atomic stress to compute heat flux via molecular dynamics for systems with many-body interactions Peer-reviewed

Donatas Surblys, Hiroki Matsubara, Gota Kikugawa, Taku Ohara

Physical Review E　99　(5)　051301(R)　2019/05/14

DOI： 10.1103/PhysRevE.99.051301 　

ISSN： 2470-0045

eISSN： 2470-0053
All- and one-particle distribution functions at nonequilibrium steady state under thermal gradient Peer-reviewed

Hiroki Matsubara, Gota Kikugawa, Taku Ohara

Physical Review E　99　(5)　052110　2019/05/10

DOI： 10.1103/PhysRevE.99.052110 　

ISSN： 2470-0045

eISSN： 2470-0053
Molecular dynamics study on thermal energy transfer in bulk polyacrylic acid Peer-reviewed

Yoshiaki Kawagoe, Donatas Surblys, Gota Kikugawa, Taku Ohara

AIP Advances　9　025302　2019/02

DOI： 10.1063/1.5080432 　
Interpretation of Young's equation for a liquid droplet on a flat and smooth solid surface: Mechanical and thermodynamic routes with a simple Lennard-Jones liquid Peer-reviewed

Yamaguchi, Yasutaka, Kusudo, Hiroki, Surblys, Donatas, Omori, Takeshi, Kikugawa, Gota

JOURNAL OF CHEMICAL PHYSICS　150　(4)　044701　2019/01

DOI： 10.1063/1.5053881 　

ISSN： 0021-9606

eISSN： 1089-7690
Mechanism of Thermal Energy Transfer in Nanoscale Solid-Liquid Systems

Masahiko Shibahara, Gota Kikugawa, Taku Ohara

Proceedings of the 18th International Symposium on Advanced Fluid Information　124-125　2018/11
A molecular dynamics study on the thermal rectification effect at the solid-liquid interfaces between the face-centered cubic (FCC) of gold (Au) with the surfaces of (100), (110) and (111) crystal planes facing the liquid methane (CH4) Peer-reviewed

Abdul Rafeq, bin Saleman, Hari Krishna Chilukoti, Gota Kikugawa, Taku Ohara

Molecular Simulation　45　(1)　68-79　2018/10

DOI： 10.1080/08927022.2018.1535177 　
Kinetic model for molecular transport of liquid mixtures in the vicinity of solid-liquid interfaces Peer-reviewed

Mamoru Hirasawa, Gota Kikugawa, Takeo Nakano, Taku Ohara

Proceedings of the 16th International Heat Transfer Conference　IHTC16-22176　2018/08
Microscopic picture of heat conduction in liquid ethylene glycol by molecular dynamics simulation: Difference from the monohydric case Peer-reviewed

Hiroki Matsubara, Gota Kikugawa, Mamoru Ishikiriyama, Seiji Yamashita, Taku Ohara

International Journal of Heat and Mass Transfer　121　1033-1038　2018/06

DOI： 10.1016/j.ijheatmasstransfer.2018.01.060 　

ISSN： 0017-9310
Heat transport at solid-liquid interfaces between face- centered cubic lattice and liquid alkanes

Abdul Rafeq Saleman, Fudhail Abdul Munir, Mohd Rody Mohammad Zin, Mohd Shukri Yob, Gota Kikugawa, Taku Ohara

Journal of Advanced Research in Fluid Mechanics and Thermal Sciences　44　(1)　123-130　2018/04/01
Publisher: Penerbit Akademia Baru
ISSN： 2289-7879
A molecular dynamics study on thermophysical and transport properties of fluorinated alkane liquids Peer-reviewed

Gota Kikugawa, Naoki Minami, Yingping Fang, Mitsuru Nemoto, Hiroki Matsubara, Taku Ohara

International Heat Transfer Conference　2018-August　7019-7024　2018

ISSN： 2377-424X
Mechanism of thermal energy transfer in nanoscale solid-liquid systems

Masahiko Shibahara, Gota Kikugawa, Taku Ohara

Proceedings of the 17th International Conference on Advanced Fluid Information　74-75　2017/11
A molecular dynamics study on the thermal energy transfer and momentum transfer at the solid-liquid interfaces between gold and sheared liquid alkanes Peer-reviewed

Abdul Rafeq bin Saleman, Hari Krishna Chilukoti, Gota Kikugawa, Masahiko Shibahara, Taku Ohara

INTERNATIONAL JOURNAL OF THERMAL SCIENCES　120　273-288　2017/10

DOI： 10.1016/j.ijthermalsci.2017.06.014 　

ISSN： 1290-0729

eISSN： 1778-4166
Thermal boundary conductance and energy transfer modes over the interfaces of various self-assembled monolayers and solvents: A molecular dynamics study Peer-reviewed

Gota Kikugawa, Mitsuru Nemoto, Taku Ohara

Proceedings of the 9th JSME-KSME Thermal and Fluids Engineering Conference　2017/10
Equivalence of the EMD- and NEMD-based decomposition of thermal conductivity into microscopic building blocks Peer-reviewed

Hiroki Matsubara, Gota Kikugawa, Mamoru Ishikiriyama, Seiji Yamashita, Taku Ohara

JOURNAL OF CHEMICAL PHYSICS　147　(11)　114104　2017/09

DOI： 10.1063/1.4990593 　

ISSN： 0021-9606

eISSN： 1089-7690
Understanding the chain length dependence of thermal conductivity of liquid alcohols at 298 K on the basis of molecular-scale energy transfer Peer-reviewed

Hiroki Matsubara, Gota Kikugawa, Takeshi Bessho, Seiji Yamashita, Taku Ohara

FLUID PHASE EQUILIBRIA　441　24-32　2017/06

DOI： 10.1016/j.fluid.2016.12.019 　

ISSN： 0378-3812

eISSN： 1879-0224
Molecular dynamics study on the role of hydroxyl groups in heat conduction in liquid alcohols Peer-reviewed

Hiroki Matsubara, Gota Kikugawa, Takeshi Bessho, Seiji Yamashita, Taku Ohara

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER　108　749-759　2017/05

DOI： 10.1016/j.ijheatmasstransfer.2016.12.045 　

ISSN： 0017-9310

eISSN： 1879-2189
Clustering Approach for Multidisciplinary Optimum Design of Cross-Linked Polymer Peer-reviewed

Yutaka Oya, Gota Kikugawa, Tomonaga Okabe

MACROMOLECULAR THEORY AND SIMULATIONS　26　(2)　1600072　2017/03

DOI： 10.1002/mats.201600072 　

ISSN： 1022-1344

eISSN： 1521-3919
Thermal energy transport over the solvent interface of self-assembled monolayers with different fluorination Peer-reviewed

Gota Kikugawa, Mitsuru Nemoto, Taku Ohara

Proceedings of the Asian Conference on Thermal Sciences 2017　2017/03
Thermal rectification effects on solid-liquid interfaces between face-centered cubic (FCC) lattice and a simple liquid Peer-reviewed

Abdul Rafeq, bin Saleman, Hari Krishna Chilukoti, Gota Kikugawa, Taku Ohara

Proceedings of the Asian Conference on Thermal Sciences 2017　2017/03
A molecular dynamics study on the thermal transport properties and the structure of the solid-liquid interfaces between face centered cubic (FCC) crystal planes of gold in contact with linear alkane liquids Peer-reviewed

Abdul Rafeq Bin Saleman, Had Krishna Chilukoti, Gota Kikugawa, Masahiko Shibahara, Taku Ohara

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER　105　168-179　2017/02

DOI： 10.1016/j.ijheatmasstransfer.2016.09.069 　

ISSN： 0017-9310

eISSN： 1879-2189
6.3.1 脂質二重膜中の熱エネルギー伝搬特性 Invited

小原拓, 中野雄大, 菊川豪太

佐藤岳彦他編, 高度物理刺激と生体応答, 第6章計測・予測と応用, 6.3 数値解析, 養賢堂　170-173　2017
Mechanism of Temperature Dependent Thermal Transport across the Interface between Self-Assembled Monolayer and Water

Shih-Wei Hung, Gota Kikugawa, Junichiro Shiomi

Journal of Physical Chemistry C　120　(47)　26678-26685　2016/12

DOI： 10.1021/acs.jpcc.6b09516 　

ISSN： 1932-7447
Molecular thermal energy transfer in binary mixture of simple liquids

Yingping Fang, Gota Kikugawa, Hiroki Matsubara, Takeshi Bessho, Seiji Yamashita, Taku Ohara

FLUID PHASE EQUILIBRIA　429　293-300　2016/12

DOI： 10.1016/j.fluid.2016.09.013 　

ISSN： 0378-3812

eISSN： 1879-0224
Non-equilibrium molecular dynamics simulation as a method of calculating thermodynamic coefficients

Hiroki Matsubara, Gota Kikugawa, Takeshi Bessho, Seiji Yamashita, Taku Ohara

FLUID PHASE EQUILIBRIA　421　1-8　2016/08

DOI： 10.1016/j.fluid.2016.03.019 　

ISSN： 0378-3812

eISSN： 1879-0224
Molecular dynamics simulation of crosslinked epoxy resins: Curing and mechanical properties

Tomonaga Okabe, Yutaka Oya, Koichi Tanabe, Gota Kikugawa, Kenichi Yoshioka

EUROPEAN POLYMER JOURNAL　80　78-88　2016/07

DOI： 10.1016/j.eurpolymj.2016.04.019 　

ISSN： 0014-3057

eISSN： 1873-1945
Structure and Mass Transport Characteristics at the Intrinsic Liquid Vapor Interfaces of Alkanes

Had Krishna Chilukoti, Gota Kikugawa, Taku Ohara

JOURNAL OF PHYSICAL CHEMISTRY B　120　(29)　7207-7216　2016/07

DOI： 10.1021/acs.jpcb.6b05332 　

ISSN： 1520-6106
A molecular dynamics study on molecular diffusion in liquids of water and IPA in the vicinity of solid surfaces and in liquid mixture

Y. Naruke, J. Suzuki, T. Nakano, G. Kikugawa, T. Ohara

Proceedings of the First Pacific Rim Thermal Engineering Conference　2016
Mass transport and structure of liquid n-alkane mixtures in the vicinity of alpha-quartz substrates

Hari Krishna Chilukoti, Gota Kikugawa, Taku Ohara

RSC ADVANCES　6　(102)　99704-99713　2016

DOI： 10.1039/c6ra22398b 　

ISSN： 2046-2069
Mechanism of thermal energy transfer in Nanoscale Solid-Liquid Systems

Masahiko Shibahara, Gota Kikugawa, Hari Krishna Chilukoti, Taku Ohara

Proceedings of The Sixteenth International Symposium on Advanced Fluid Information　84-85　2016
Molecular Dynamics Study on Thermal Transpiration Flow in Nanochannels

Hiroki Yamaguchi, Gota Kikugawa

Proceedings of The Sixteenth International Symposium on Advanced Fluid Information　150-151　2016
Molecular mechanism of heat conduction in linear alcohol liquids: Effect of chain length

Hiroki Matsubara, Gota Kikugawa, Takeshi Bessho, Seiji Yamashita, Taku Ohara

Proceedings of the 11th Asian Thermophysical Properties Conference　2016
Molecular dynamics mechanism of heat conduction in 1-butyl-3-methylimidazolium ionic liquid

Joji Haneda, Gota Kikugawa, Taku Ohara

Proceedings of the 11th Asian Thermophysical Properties Conference　2016
Molecular thermophysical properties toward the design of liquids and soft matters

Taku Ohara, Gota Kikugawa, Hiroki Matsubara

Proceedings of the 11th Asian Thermophysical Properties Conference　2016
Molecular Transport Phenomena of Liquids Confined in the Nanoscopic Structures

Gota Kikugawa, Yoichi Naruke, Jo Suzuki, Takeo Nakano, Taku Ohara

Proceedings of Thirteenth International Conference on Flow Dynamics　418-419　2016
Molecular-Scale Structure of Liquid Alkane Mixtures in the Vicinity of α-Quartz Substrate

Hari Krishna Chilukoti, Gota Kikugawa, Taku Ohara

Proceedings of Thirteenth International Conference on Flow Dynamics　416-417　2016
Molecular dynamics mechanism to determine viscosity of thermal medium liquids

Satoru Harada, Gota Kikugawa, Taku Ohara

Proceedings of the 4th International Forum on Heat Transfer　2016
Molecular mechanism for thermal boundary conductance over fluorinated SAM-solvent interfaces

Mitsuru Nemoto, Gota Kikugawa, Takeshi Bessho, Seiji Yamashita, Taku Ohara

Proceedings of the 4th International Forum on Heat Transfer　2016
Thermal rectification over solid-liquid interfaces of gold (Au) contacting liquid methane (CH4)

Abdul Rafeq Saleman, Hari Krishna Chilukoti, Gota Kikugawa, Taku Ohara

Proceedings of the 4th International Forum on Heat Transfer　2016
Self-diffusion Coefficient and Structure of Binary n-Alkane Mixtures at the Liquid-Vapor Interfaces

Hari Krishna Chilukoti, Gota Kikugawa, Taku Ohara

JOURNAL OF PHYSICAL CHEMISTRY B　119　(41)　13177-13184　2015/10

DOI： 10.1021/acs.jpcb.5b07189 　

ISSN： 1520-6106
Hydrodynamic consideration of the finite size effect on the self-diffusion coefficient in a periodic rectangular parallelepiped system

Gota Kikugawa, Takeo Nakano, Taku Ohara

JOURNAL OF CHEMICAL PHYSICS　143　(2)　2015/07

DOI： 10.1063/1.4926841 　

ISSN： 0021-9606

eISSN： 1089-7690
Local thermal transport of liquid alkanes in the vicinity of α-quartz solid surfaces and thermal resistance over the interfaces: A molecular dynamics study Peer-reviewed

Hari Krishna Chilukoti, Gota Kikugawa, Masahiko Shibahara, Taku Ohara

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics　91　(5)　2015/05/20
Publisher: American Physical Society
DOI： 10.1103/PhysRevE.91.052404 　

ISSN： 1550-2376 1539-3755
A molecular dynamics study on mass transport characteristics in the vicinity of Si02-water/IPA interfaces

Yoichi Naruke, Shuichi Kosaka, Takeo Nakano, Gota Kikugawa, Taku Ohara

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER　84　584-591　2015/05

DOI： 10.1016/j.ijheatmasstransfer.2015.01.051 　

ISSN： 0017-9310

eISSN： 1879-2189
Effects of molecular structure on microscopic heat transport in chain polymer liquids

Hiroki Matsubara, Gota Kikugawa, Takeshi Bessho, Seiji Yamashita, Taku Ohara

JOURNAL OF CHEMICAL PHYSICS　142　(16)　2015/04

DOI： 10.1063/1.4919313 　

ISSN： 0021-9606

eISSN： 1089-7690
Effect of the computational domain size and shape on the self-diffusion coefficient in a Lennard-Jones liquid

Gota Kikugawa, Shotaro Ando, Jo Suzuki, Yoichi Naruke, Takeo Nakano, Taku Ohara

JOURNAL OF CHEMICAL PHYSICS　142　(2)　2015/01

DOI： 10.1063/1.4905545 　

ISSN： 0021-9606

eISSN： 1089-7690
A molecular dynamics analysis of water/IPA liquid displacement in the vicinity of silica interface

Takeo Nakano, Shuichi Kosaka, Gota Kikugawa, Jo Suzuki, Yoichi Naruke, Taku Ohara

Proceedings of the Fifth International Symposium on Micro and Nano Technology　2015
Influence of computational domain shape in molecular dynamics simulations on self-diffusion coefficient of bulk liquids

Gota Kikugawa, Jo Suzuki, Yoichi Naruke, Takeo Nakano, Taku Ohara

Proceedings of the Fifth International Symposium on Micro and Nano Technology　2015
Kinetic model for transport of liquid molecules in the solid-liquid interface region: a molecular dynamics view

Jo Suzuki, Gota Kikugawa, Takeo Nakano, Taku Ohara

JSME Mechanical Engineering Letters　1　15-00353-15-00353　2015
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/mel.15-00353 　

ISSN： 2189-5236

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Liquid molecules form ordered structures in the vicinity of the solid-liquid interface. Mass transport in the ordered structure exhibits decidedly different characteristics from the ordinary diffusion property governed by Ficks law. In order to analyze mass transport at this nanoscopic scale, we have monitored the PMF (potential of mean force) obtained from the number density of liquid molecules, which corresponds to the free energy change with respect to the molecular migration. Using this PMF profile, the kinetic process model to describe the molecular mobility inside these ordered structures was developed in this study. In order to verify whether the suggested kinetic model works correctly, molecular dynamics (MD) simulations of the liquid-solid interface system were performed. In a simple system consisting of a LJ liquid and flat solid walls, which are modeled by the continuum media interacting with liquid molecules, molecular adsorption and desorption phenomena were observed. In each process in which molecules migrate to the neighboring adsorption layer, the height of the free energy barrier was calculated using the PMF distribution. It was found that the PMF has a dominant influence on the molecular transport perpendicular to the wall and that the developed kinetic model can accurately predict the molecular mobility over the free energy barrier due to the adsorption and desorption process.
Analysis of molecular transport in the solid-liquid interface region based on the kinetic model

Jo Suzuki, Gota Kikugawa, Takeo Nakano, Taku Ohara

Proceedings of the 12th International Conference on Flow Dynamics　446-447　2015
Atomistic heat path analysis of heat transfer in chain polymer liquids

Hiroki Matsubara, Gota Kikugawa, Takeshi Bessho, Seiji Yamashita, Taku Ohara

Proceedings of the 12th International Conference on Flow Dynamics　454-455　2015
Control of thermal transport across a solid-liquid interface by using self-assembled monolayer

Shih-Wei Hung, Junichiro Shiomi, Gota Kikugawa

Proceedings of the Fifteenth International Symposium on Advanced Fluid Information　92-93　2015
Interfacial properties of binary n-alkane mixtures at the liquid-vapor interfaces

Hari Krishna Chilukoti, Gota Kikugawa, Taku Ohara

Proceedings of the 12th International Conference on Flow Dynamics　456-457　2015
Molecular dynamics study on thermal resistance of solid-liquid interfaces

Masahiko Shibahara, Taku Ohara, Gota Kikugawa

Proceedings of the Fifteenth International Symposium on Advanced Fluid Information　88-89　2015
Molecular dynamics study on thermal transpiration flow

Hiroki Yamaguchi, Gota Kikugawa

Proceedings of the Fifteenth International Symposium on Advanced Fluid Information　90-91　2015
Structure and transport properties of liquid alkanes in the vicinity of alpha-quartz surfaces

Hari Krishna Chilukoti, Gota Kikugawa, Taku Ohara

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER　79　846-857　2014/12

DOI： 10.1016/j.ijheatmasstransfer.2014.08.089 　

ISSN： 0017-9310

eISSN： 1879-2189
A molecular dynamics study on heat conduction characteristics inside the alkanethiolate SAM and alkane liquid

Gota Kikugawa, Taku Ohara, Tohru Kawaguchi, Ikuya Kinefuchi, Yoichiro Matsumoto

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER　78　630-635　2014/11

DOI： 10.1016/j.ijheatmasstransfer.2014.07.040 　

ISSN： 0017-9310

eISSN： 1879-2189
A Molecular Dynamics Study on Heat Transfer Characteristics Over the Interface of Self-Assembled Monolayer and Water Solvent

Gota Kikugawa, Taku Ohara, Tohru Kawaguchi, Ikuya Kinefuchi, Yoichiro Matsumoto

JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME　136　(10)　2014/10

DOI： 10.1115/1.4027910 　

ISSN： 0022-1481

eISSN： 1528-8943
HEAT TRANSFER CHARACTERISTICS OVER THE INTERFACE OF ALKANETHIOLATE SAM AND ALKANE LIQUID

Gota Kikugawa, Taku Ohara, Tohru Kawaguchi, Ikuya Kinefuchi, Yoichiro Matsumoto

PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE - 2013, VOL 1　2014

DOI： 10.1115/HT2013-17607 　
Molecular Dynamics Viewpoint on Heat Transfer Characteristics of Self-Assembled Monolayers and Polymeric Substances

Gota Kikugawa

Proceedings of the 8th US-Japan Joint Seminar on Nanoscale Transport Phenomena　21-21　2014
Investigation of Thermal Resistance and Heat Conduction at α-Quartz-Liquid Alkane Interfaces Using Nonequilibrium Molecular Dynamics Simulations

Hari Krishna Chilukoti, Gota Kikugawa, Masahiko Shibahara, Taku Ohara

Proceedings of the 15th International Heat Transfer Conference　2014
Thermal Resistance between Nano-Structured Surfaces and Liquids

Taku Ohara, Masahiko Shibahara, Gota Kikugawa, Hari Krishna Chilukoti

Proceedings of the 14th International Symposium on Advanced Fluid Information　134-135　2014
Thermal Transport in Lipid Bilayers

Taku Ohara, Takeo Nakano, Gota Kikugawa

Proceedings of the Eleventh International Conference on Flow Dynamics　2014
Structure and transport properties at the liquid-vapor interfaces of binary n-alkane mixtures

Hari Krishna Chilukoti, Gota Kikugawa, Taku Ohara

Proceedings of the 25th International Symposium on Transport Phenomena　2014
Effect of crosslink formation on heat conduction in amorphous polymers

Gota Kikugawa, Tapan G. Desai, Pawel Keblinski, Taku Ohara

JOURNAL OF APPLIED PHYSICS　114　(3)　2013/07

DOI： 10.1063/1.4813505 　

ISSN： 0021-8979

eISSN： 1089-7550
Molecular Heat Transfer in Lipid Bilayers With Symmetric and Asymmetric Tail Chains

Takeo Nakano, Gota Kikugawa, Taku Ohara

JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME　135　(6)　2013/06

DOI： 10.1115/1.4023572 　

ISSN： 0022-1481

eISSN： 1528-8943
A molecular dynamics study on transport properties and structure at the liquid-vapor interfaces of alkanes

Hari Krishna Chilukoti, Gota Kikugawa, Taku Ohara

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER　59　144-154　2013/04

DOI： 10.1016/j.ijheatmasstransfer.2012.12.015 　

ISSN： 0017-9310
Report on the seventh U.S.-Japan Joint seminar on nanoscale transport phenomena-science and engineering Peer-reviewed

B. A. Cola, H. Daiguji, C. Dames, N. Fang, K. Fushinobu, S. Inoue, G. Kikugawa, M. Kohno, S. Kumar, D. Y. Li, J. R. Lukes, J. A. Malen, A. J.H. McGaughey, O. Nakabeppu, K. Pipe, P. Reddy, S. Shen, L. Shi, M. Shibahara, Y. Taguchi, K. Takahashi, T. Yamamoto, T. Zolotoukhina

Nanoscale and Microscale Thermophysical Engineering　17　(1)　25-49　2013/01/01

DOI： 10.1080/15567265.2012.745913 　

ISSN： 1556-7265
Investigation of Interfacial Properties at α-Quartz/Alkane Interfaces Using Molecular Dynamics Simulations

Hari Krishna Chikukoti, Gota Kikugawa, Taku Ohara

International Journal of Advanced Research in Engineering & Technology　4　(3)　68-76　2013
MASS TRANSPORT CHARACTERISTICS OF WATER/IPA AT SILICA-LIQUID INTERFACES

Takeo Nakano, Shuichi Kosaka, Gota Kikugawa, Taku Ohara

PROCEEDINGS OF THE 11TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS, AND MINICHANNELS, 2013　2013

DOI： 10.1115/ICNMM2013-73195 　
A Molecular Dynamics Study on Effect of Temperature on Diffusion in the Vicinity of an Alpha-Quartz Surface/Alkane Interfaces

Hari Krishna Chikukoti, Gota Kikugawa, Taku Ohara

Proceedings of the 4th International Symposium on Micro and Nanotechnology　2013
A molecular dynamics study on mass transport properties in the vicinity of SiO2-water/IPA interfaces

Yoichi Naruke, Shuichi Kosaka, Takeo Nakano, Gota Kikugawa, Taku Ohara

Proceedings of the 4th International Symposium on Micro and Nanotechnology　2013
Heat Conduction in Amorphous Polymers with Crosslink Formation

Gota Kikugawa, Pawel Keblinski, Taku Ohara

Proceedings of the 4th International Symposium on Micro and Nanotechnology　2013
Molecular Dynamics Mechanism of Thermal Energy Transport in Liquid Methane Reproduced by All-Atom and United-Atom Models

Joji Haneda, Gota Kikugawa, Taku Ohara

Proceedings of the 4th International Symposium on Micro and Nanotechnology　2013
Study of Alkane Chain Length Influence on Structure and Dynamic Properties at Intrinsic Liquid-Vapour Interfaces

Hari Krishna Chikukoti, Gota Kikugawa, Taku Ohara

Proceedings of the 12th International Symposium on Fluid Control, Measurement and Visualization (FLUCOME2013)　2013
Thermal Transport Characteristics over the Interface of Alkanethiol SAM on a Copper Substrate and Water Solvent

Yoichi Naruke, Gota Kikugawa, Takeshi Bessho, Satoshi Takata, Taku Ohara

Proceedings of the 12th International Symposium on Fluid Control, Measurement and Visualization (FLUCOME2013)　2013
Crosslinking Effect in Amorphous Polymers on Heat Transfer Characteristics

Gota Kikugawa, Pawel Keblinski, Taku Ohara

Proceedings of the Thirteenth International Symposium on Advanced Fluid Information　194-195　2013
Thermal Resistance between Nano-Structured Surfaces and Liquids

Masahiko Shibahara, Taku Ohara, Gota Kikugawa

Proceedings of the Thirteenth International Symposium on Advanced Fluid Information　106-107　2013
Surface Termination Effect on Structure of Decane Liquid in the Vicinity of Alpha-Quartz Surfaces

Hari Krishna Chilukoti, Gota Kikugawa, Taku Ohara

Proceedings of the International Conference on Flow Dynamics 2013　2013
Molecular Dynamics Study on Effect of Chain Length on Liquid-Vapor Interfacial Properties of alkanes

Hari Krishna Chikukoti, G. Kikugawa, T. Ohara

Proceedings of the 9th International Conference on Fluid Dynamics　2012
Thermal Resistance between Nano-Structured Surfaces and Liquids

M. Shibahara, T. Ohara, G. Kikugawa

Proceedings of the 9th International Conference on Fluid Dynamics　2012
A Molecular Dynamics Study on Molecular Scale Structure and Mass Transport Properties in the Vicinity of SiO2-Water/IPA Interfaces

S. Kosaka, G. Kikugawa, T. Nakano, T. Ohara

Proceedings of the 3rd International Forum on Heat Transfer　2012
Molecular Dynamics Simulation of Liquid-Vapor Interfacial Properties of n-Alkanes

Hari Krishna Chikukoti, G. Kikugawa, T. Ohara

Proceedings of the 3rd International Forum on Heat Transfer　2012
Energy dissipation in non-isothermal molecular dynamics simulations of confined liquids under shear

Hassan Berro, Nicolas Fillot, Philippe Vergne, Takashi Tokumasu, Taku Ohara, Gota Kikugawa

JOURNAL OF CHEMICAL PHYSICS　135　(13)　2011/10

DOI： 10.1063/1.3644938 　

ISSN： 0021-9606
Heat conduction in chain polymer liquids: Molecular dynamics study on the contributions of inter- and intramolecular energy transfer

Taku Ohara, Tan Chia Yuan, Daichi Torii, Gota Kikugawa, Naohiro Kosugi

JOURNAL OF CHEMICAL PHYSICS　135　(3)　2011/07

DOI： 10.1063/1.3613648 　

ISSN： 0021-9606
A MOLECULAR DYNAMICS STUDY ON HEAT TRANSFER CHARACTERISTICS OVER THE INTERFACE OF SELF-ASSEMBLED MONOLAYER AND WATER SOLVENT

Gota Kikugawa, Taku Ohara, Toru Kawaguchi, Ikuya Kinefuchi, Yoichiro Matsumoto

PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE 2011, VOL 3　405-+　2011
EFFECT OF ALKYL CHAIN LENGTH ON MOLECULAR HEAT TRANSFER CHARACTERISTICS IN LIPID BILAYERS

Takeo Nakano, Gota Kikugawa, Taku Ohara

PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE 2011, VOL 3　397-403　2011
GPU-based adaptive visualization for particle systems

Masato Odagawa, Yuriko Takeshima, Issei Fujishiro, Gota Kikugawa, Taku Ohara

Nihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B　77　(781)　1767-1778　2011

DOI： 10.1299/kikaib.77.1767 　

ISSN： 0387-5016
Momentum and Heat Transport in Nanoscale Lubrication of Alkane Thin Film Sheared by Self-Assembled Monolayer Surfaces

G. Kikugawa, N. Yamamoto, T. Ohara

Proceedings of the 4th International Conference on Heat Transfer and Fluid Flow in Microscale　2011
Transport Phenomena at Nano-Structured Interfaces

M. Shibahara, T. Ohara, G. Kikugawa

Proceedings of the Eleventh International Symposium on Advanced Fluid Information and Transdisciplinary Fluid Integration　134-135　2011
Interfacial Heat Transfer Characteristics over the Self-Assembled Monolayer and Solvent Interfaces

G. Kikugawa, T. Ohara, T. Kawaguchi, I. Kinefuchi, Y. Matsumoto

7th US-Japan Joint Seminar on Nanoscale Transport Phenomena - Science and Engineering -　44-44　2011
Thickness uniformity of spin coated film influenced by nonuniform temperature of substrates

Taku Ohara, Shinichiro Matsubara, Hirotoshi Kadowaki, Gota Kikugawa, Kazuhiro Takeshita, Tomoko Hamada

International Journal of Emerging Multidisciplinary Fluid Sciences　2　(4)　215-232　2010/12/01

DOI： 10.1260/1756-8315.2.4.215 　

ISSN： 1756-8315
A molecular dynamics study on heat conduction characteristics in DPPC lipid bilayer

Takeo Nakano, Gota Kikugawa, Taku Ohara

JOURNAL OF CHEMICAL PHYSICS　133　(15)　2010/10

DOI： 10.1063/1.3481650 　

ISSN： 0021-9606
自己組織化単分子膜のための粒子配置設計支援システム Invited

TAKESHIMA Yuriko, NIIZAKA Takuma, KIKUGAWA Gota, OHARA Taku, FUJISHIRO Issei

第38回可視化情報シンポジウム講演論文集　30　(1)　277-280　2010/07/21
Publisher: 可視化情報学会
ISSN： 0916-4731
T0501-1-2 Two-Dimensional Free Energy Surface along Solute Transport at the Interface of Oxide Solid and Water

Kikugawa Gota, Kato Junpei, Ohara Taku

The proceedings of the JSME annual meeting　2010　71-72　2010
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemecjo.2010.8.0_71 　

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In this paper, we investigated mass transfer of Fe^<2+> ions adjacent to the magnetite (Fe_3O_4) solid surface from the microscopic viewpoint by using the molecular dynamic simulations. Not only mass transfer characteristic across the interface, but also that along the interface has to be elucidated in order to predict the strict transport path and diffusion process of ions in the vicinity of the interface. Therefore, we here evaluated two-dimensional free energy surface along the interface according to the ion translation. With Fe^<2+> ions fixed at a certain surface separation distance (SSD), the umbrella sampling/WHAM (weighted histogram analysis method) procedure which can be applied to two-dimensional space was adopted for free energy calculations. As a result, it was found that the free energy surface is significantly influenced by the surface charge distribution of the magnetite surface.
T0501-1-1 A Molecular Dynamics Study of Influential Factors on Interfacial Thermal Resistance at Solid-Liquid Interface Modified by Self-Assembled Monolayer

KAWAGUCHI Touru, KIKUGAWA Gota, KINEFUCHI Ikuya, YATSUZUKA Shinichi, OHARA Taku, MATSUMOTO Yoichiro

The proceedings of the JSME annual meeting　2010　69-70　2010
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemecjo.2010.8.0_69 　

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We studied the influential factors on heat transfer at Au-toluene interface modified by dodecanethiol self-assembled monolayer (SAM). The thermal boundary conductance was calculated for different temperatures using nonequilibrium molecular dynamics simulation. As a result, the overall thermal boundary conductance at Au-SAM-toluene interface decreases as the temperature increases. We analyzed the temperature dependence of SAM structure and discussed the relation between SAM structure and thermal boundary conductance.
T0501-2-1 A Molecular Dynamics Study on Momentum Transfer Characteristics of Lipid Bilayer in Shear Flows

Nakano Take, Kikugawa Gota, Ohara Taku

The proceedings of the JSME annual meeting　2010　81-82　2010
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemecjo.2010.8.0_81 　

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Nonequilibrium molecular dynamics simulations were conducted for lipid bilayers with ambient water under two directions of shear flow along the bilayer plane to investigate mechanisms of momentum transfer characteristics in the membranes. Under a shear flow parallel to the bilayer plane, intermolecular interaction contributes to momentum flux positively in the lipid tail area, while negative flux due to intramolecular interaction arises. In the lipid head area, positive and negative contributions of each interaction invert. Under a shear flow perpendicular to the bilayer plane, the largest fraction to total momentum flux in the lipid bilayer is in the lipid head groups. This indicates that the contribution of the head group is the most dominant to surface shear viscosity in the lipid bilayer.
MOLECULAR DYNAMICS STUDY OF INTERFACIAL THERMAL RESISTANCE OF MERCAPTO-ALKANOL SELF-ASSEMBLED MONOLAYER AND WATER

Touru Kawaguchi, Gota Kikugawa, Ikuya Kinefuchi, Taku Ohara, Shinichi Yatuzuka, Yoichiro Matsumoto

MNHMT2009, VOL 2　217-221　2010
Heat Transfer Characteristics at the SAM Interface with Water and Alkane Solvents

Gota Kikugawa, Taku Ohara, Toru Kawaguchi, Ikuya Kinefuchi, Yoichiro Matsumoto

Proceedings of Joint International Symposia on 3rd Micro & Nano Technology and Micro/Nanoscale Energy Conversion & Transport - 2010　116-118　2010
長鎖ポリマー液体の熱伝導率：分子間及び分子内エネルギー伝搬の寄与についての分子動力学的研究

タンチアユアン, 鳥居大地, 小杉直央, 菊川豪太, 小原拓

熱物性　24　(3)　134-140　2010
Publisher: JAPAN SOCIETY OF THERMOPHYSICAL PROPERTIES
DOI： 10.2963/jjtp.24.134 　

ISSN： 0913-946X

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In this paper, we discuss the molecular mechanisms which determine the thermal conductivity of long chain polymer liquids according to the results observed in molecular dynamics simulations. Linear chain n-alkane, which is a typical polymer molecule, was chosen as our target of studies and non-equilibrium molecular dynamics (NEMD) simulations of bulk liquid n-alkanes under a constant temperature gradient and heat flux inside the simulation system were performed. Saturated liquids of 6 different chain length n-alkanes at the same reduced temperature (0.7T_c) were studied and the contributions of inter- and intramolecular energy transfer, which have been defined as the components of heat flux by the authors previous theoretical study, were observed. The results show that in n-alkane liquids, the contribution of intramolecular energy transfer to the total heat flux as compared with the contribution of intermolecular energy transfer at the same reduced temperature and saturated density increases as the molecular length increases. It is revealed that in long chain polymer liquids, thermal energy is mainly transferred in the space along firm intramolecular bonds.
Interfacial thermal resistance of hydrophilically-terminated self-assembled monolayer and water: A molecular dynamics study

Toru Kawaguchi, Gota Kikugawa, Ikuya Kinefuchi, Shinichi Yatsuzuka, Taku Ohara, Yoichiro Matsumoto

Nihon Kikai Gakkai Ronbunshu, C Hen/Transactions of the Japan Society of Mechanical Engineers, Part C　76　(768)　1936-1938　2010
Publisher: Japan Society of Mechanical Engineers
DOI： 10.1299/kikaic.76.1936 　

ISSN： 0387-5024
Heat Transfer Characteristics at the SAM Interface of Self-Assembled Monolayer with Hydrophobic and Hydrophilic Termini and Solvent

G. Kikugawa, T. Ohara, T. Kawaguchi, I. Kinefuchi, Y. Matsumoto

Proc. 7th International Conference on Flow Dynamics　370-371　2010
Molecular Momentun Transfer Characteristics of Liquid Behaviors in Shear Flows

T. Nakano, G. Kikugawa, T. Ohara

Proc. 7th International Conference on Flow Dynamics　368-369　2010
Assesment of Different Thermostating Techniques in the Simulation of Molecular Lubrication

H. Berro, T. Tokumasu, T. Ohara, G. Kikugawa, N. Fillot, P. Vergne

Proceedings of the 10th International Symposium on Advanced Fluid Information and Transdisciplinary Fluid Integration　128-129　2010
Membrane Attachment Facilitates Ligand Access to the Active Site in Monoamine Oxidase A

Rossen Apostolov, Yasushige Yonezawa, Daron M. Standley, Gota Kikugawa, Yu Takano, Haruki Nakamura

BIOCHEMISTRY　48　(25)　5864-5873　2009/06

DOI： 10.1021/bi900493n 　

ISSN： 0006-2960
A molecular dynamics study on heat transfer characteristics at the interfaces of alkanethiolate self-assembled monolayer and organic solvent

Gota Kikugawa, Taku Ohara, Toru Kawaguchi, Eiichi Torigoe, Yasumasa Hagiwara, Yoichiro Matsumoto

JOURNAL OF CHEMICAL PHYSICS　130　(7)　2009/02

DOI： 10.1063/1.3077315 　

ISSN： 0021-9606
T0501-1-5 Effects of Intramolecular Energy Transfer on Heat Transport Characteristic in Polymer Liquids

Tan Chia Yuan, Kosugi Naohiro, Torii Daichi, Kikugawa Gota, Ohara Taku

The proceedings of the JSME annual meeting　2009　103-104　2009
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemecjo.2009.8.0_103 　

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Molecular dynamics simulations have been performed to investigate the effects of intramolecular energy transfer on heat conduction characteristics in bulk liquids of n-alkanes with several chain lengths. A simulation system which consists of a rectangular basic cell, where the periodic boundary condition is applied in all directions, is filled with n-alkane molecules. Artificially 'hot' and 'cold' slabs are placed at the middle and at both sides of the cell to generate constant heat energy flux in the system. Contributions of molecular motion and molecular interaction to thermal energy flux are measured in detail by applying a mathematical expression for thermal energy flux in molecular dynamic system which is extended to many-body potentials. The results show that the contribution of intramolecular energy transfer to the total thermal energy flux in n-alkane liquids increases with the extension of the molecular length when compared at the same reduced temperature and the saturation densities.
T0501-4-3 3-D Computational Simulation of Coating Liquid Film Flow

KADOWAKI Hirotoshi, MATSUBARA Shinichiro, KIKUGAWA Gota, OHARA Taku

The proceedings of the JSME annual meeting　2009　135-136　2009
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemecjo.2009.8.0_135 　

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The transient process of a liquid film flow that covers a rotating substrate in the spin coating process was analyzed by a 3-D computational simulation using the finite difference method. Evaporation of solvent and change of thermophysical properties such as viscosity was taken into account The case of nonuniform temperature distribution of the substrate was analyzed applying ring-like and spot-like high temperature region on the substrate, and it was concluded that hot ring/spot on the substrate results in large final film thickness on those ring/spot. As a special case of the spin coating, the drying process of the coating liquid on a substrate that was not rotating was also simulated, and it was found that the hot range on the substrate produces complicated profiles of the final film thickness.
T0501-1-3 Molecular Dynamics Simulation of Ion Transport in water of solid surface neighborhood

KATO Junpei, KIKUGAWA Gota, OHARA Taku, CHIAYUAN Tan

The proceedings of the JSME annual meeting　2009　99-100　2009
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemecjo.2009.8.0_99 　

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Molecular dynamics simulations of the magnetite-water interface with eluted ions(Fe^<2+>, Fe(OH)_2 ) were performed in order to estimate free energy profile of the ions across the interface. The purpose of examining the free energy profile is to discuss mass transfer characteristics in the vicinity of interface. The free energy profile was calculated by using the umbrella sampling and WHAM procedure. From the calculation, we show that in the case of Fe^<2+> ion, a high free energy barrier exist at the solvent surface. On the other hand, in the case of Fe(OH)_2, the free energy barrier is not recognized because the strong coulomb interaction between hydroxyl group of Fe(OH)_2 and the magnetite surface contributes decrease of the energy barrier.
T0501-1-6 A Molecular Dynamics Study on Heat Transfer Characteristics at the SAM Phase and SAM Interface

Kikugawa Gota, Mochimaru Takato, Ohara Taku, Kawaguchi Toru, Matsumoto Yoichiro

The proceedings of the JSME annual meeting　2009　105-106　2009
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemecjo.2009.8.0_105 　

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In this paper, we focused on heat transfer characteristics in the self-assembled monolayer (SAM) system with elucidating the dominant contribution of the molecular interactions to the heat transfer in each constituent phase, i.e., the alkanethiolate SAM phase, the interface of SAM and solvent, and alkane solvent phase. By using direct nonequilibrium molecular dynamics simulations, in which the temperature gradient was imposed across the SAM interface, each component of heat flux vector, which is transferred by molecular interactions including intra- and intermolecular interactions, were separately measured. Moreover, in order to investigate the effect of the SAM modification on thermal boundary resistance of the solid-liquid interface, the bare solid interface without the SAM was examined as well. As a result, the thermal boundary resistance at the SAM interface is much lower than that at the bare solid interface.
T0501-1-2 A Molecular Dynamics Study on Anisotropy of Momentum Transport Characteristics of Lioid Bilavers in Shear Flows

Nakano Take, Kikugawa Gota, Ohara Taku

The proceedings of the JSME annual meeting　2009　97-98　2009
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemecjo.2009.8.0_97 　

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Nonequilibrium molecular dynamics simulations were performed for lipid bilayers with ambient water under two shear flows along the bilayer plane to investigate mechanisms of heat generation and momentum transfer characteristics in the membranes. Under parallel shear flow to the bilayer, temperature rises by viscous heating in water layer and by frictional heating at the interface between two lipid monolayers. In the lipid tail area, intermolecular interaction contributes to momentum flux positively, while negative flux due to intramolecular interaction arises. In the lipid head area, positive and negative contributions of each interaction inverts. Under perpendicular shear flow to the bilayer, temperature of lipid is higher than that of water because of the difference of heat production by viscous heating and thermal conductivity. Momentum is dominantly transferred by intra- and intermolecular interaction between lipids. From the both simulations, friction coefficient at the interface of lipid acyl chains and surface shear viscosity of lipid are evaluated.
Application of MDGRAPE-3, a Special Purpose Board for Molecular Dynamics Simulations, to Periodic Biomolecular Systems

Gota Kikugawa, Rossen Apostolov, Narutoshi Kamiya, Makoto Taiji, Ryutaro Himeno, Haruki Nakamura, Yasushige Yonezawa

JOURNAL OF COMPUTATIONAL CHEMISTRY　30　(1)　110-118　2009/01

DOI： 10.1002/jcc.21035 　

ISSN： 0192-8651
SAM-溶媒界面の界面熱抵抗に関する分子動力学的研究

菊川豪太, 小原拓, 川口暢, 鳥越栄一, 萩原康正, 松本洋一郎

日本機械学会論文集B　75　(749)　146-154　2009
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/kikaib.75.749_146 　

ISSN： 0387-5016

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In this paper, we perform molecular dynamics (MD) simulations of the interfaces composed of the self-assembled monolayer (SAM) and organic solvent in order to investigate the interfacial heat transfer characteristics of SAMs from the microscopic viewpoint. Archetypal SAMs, i.e., alkanethiol molecules chemically adsorbed on Au (111) substrate, and toluene solvent are adopted for the computational system. Two alkanethiols with different chain lengths, that is, 1-propanethiol (C_3H_7SH) and 1-dodecanethiol (C_<12>H_<25>SH), are used for SAM interface systems. In addition to the SAM interfaces, bare solid substrate without SAM are examined for comparison of the heat transfer characteristics. Nonequilibrium MD (NEMD) simulations in which a temperature gradient is imposed across the interface are performed and the interfacial thermal resistance in each system is discussed. As a result, it is shown that the SAM-solvent interfaces have the smaller thermal resistance as compared with that at the bare Au interface. In order to investigate the mechanisms of the small resistance at SAM-solvent interface, a vibrational character of molecules in the interface region and an adsorbed structure of solvent molecules are discussed.
The Effect of Different Thermostating Techniques on Friction and Dissipation in Molecular Dynamics Simulations of Confined Lubrication Films

Hassan Berro, Nicoas Fillot, Philippe Vergne, Takashi Tokumasu, Taku Ohara, Gota Kikugawa

Proc. of the World Tribology Congress 2009　622　2009
A molecular dynamics Study on lipid bilayers in shear flows

Takeo Nakano, Gota Kikugawa, Taku Ohara

Proceedings of 2nd Asian Symposium on Computational Heat Transfer and Fluid Flow, Jeju　200-224　2009
Heat transfer characteristics inside the SAM layer and at the SAM interfaces with organic solvents

Gota Kikugawa, Takato Mochimaru, Taku Ohara, Toru Kawaguchi, Yoichiro Matsumoto

Proceedings of 2nd Asian Symposium on Computational Heat Transfer and Fluid Flow, Jeju　2　225-229　2009
Heat Transfer Characteristics inside the SAM layer and at the SAM interface

Gota Kikugawa, Taku Ohara, Toru Kawaguchi, Ikuya Kinefuchi, Yoichiro Matsumoto

Proc. 6th International Conference on Flow Dynamics　534-535　2009
Thermal energy transfer in liquids with ordered/random structures

Taku Ohara, Gota Kikugawa

Proc. 6th International Conference on Flow Dynamics, Sendai　578　2009
Transport Phenomena at Nano-Structured Interfaces

Taku Ohara, Masahiko Shibahara, Gota Kikugawa

Proc. 9th International Symposium on Advanced Fluid Information and Transdisciplinary Fluid Integration, Sendai　82-83　2009
505 Energy and Momentum Transfer Characteristics at Solid-Liquid Interfaces of Alkane Liquids

Tan Chia Yuan, Torii Daichi, Kikugawa Gota, Ohara Taku

The proceedings of the JSME annual meeting　2008　209-210　2008
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemecjo.2008.8.0_209 　

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Molecular dynamics simulations have been performed on ultra-thin liquid film which is sheared between two solid surfaces to clarify the mechanisms and characteristics of momentum and thermal energy transfer at solid-liquid interface. Four types of crystal plane of FCC lattice were examined for the surface of platinum solid wall and four types of n-alkane were employed as liquid. It was found that transfer characteristics of thermal energy and momentum at the solid-liquid interfaces were significantly influenced by the types of crystal plane of the solid surface and the length of the n-alkanes.
507 A Molecular Dynamics study on Thermal Boundary Resistance at SAM-solvent Interfaces

Kikugawa Gota, Ohara Taku, Kawaguchi Toru, Torigoe Eiichi, Hagiwara Yasumasa, Matsumoto Yoichiro

The proceedings of the JSME annual meeting　2008　213-214　2008
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemecjo.2008.8.0_213 　

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In this paper, we perform molecular dynamics simulations of self-assembled monolayer (SAM) and solvent interfaces in order to elucidate the microscopic mechanisms of interfacial heat transfer at the SAM interfaces. Archetypal SAM systems, i.e., n-alkanethiol chemically adsorbed on Au (111), and toluene solvent are employed in our simulations. By using nonequilibrium molecular dynamics technique, a temperature gradient is imposed perpendicular to the interface, and interfacial heat transfer characteristics are analyzed. In addition to the SAM systems, a bare solid substrate and solvent system is examined to compare thermal boundary resistances at the SAM-modified interface and non-modified one. As a result, we find a significant decrease of the thermal boundary resistance at the SAM-toluene interface as compared to that of the bare Au interface. In order to explain this effect, we focus on the adsorption structure of toluene in the vicinity of the interface.
A Molecular Dynamics Study on the Local Structure of Liquid-Vapor Interface of Water and L-J Fluid

Gota Kikugawa, Shu Takagi, Yoichiro Matsumoto, Taku Ohara

JOURNAL OF THERMAL SCIENCE AND TECHNOLOGY　3　(2)　234-240　2008

DOI： 10.1299/jtst.3.234 　

ISSN： 1880-5566
Study on Molecular Thermal Energy Transfer in a Lipid Bilayer

Takeo Nakano, Taku Ohara, Gota Kikugawa

JOURNAL OF THERMAL SCIENCE AND TECHNOLOGY　3　(3)　421-429　2008

DOI： 10.1299/jtst.3.421 　

ISSN： 1880-5566
A molecular dynamics study on heat conduction characteristics in lipid bilayer

T. Nakano, G. Kikugawa, T. Ohara

Proc. The Second International Forum on Heat Transfer　112-112　2008
A molecular dynamics study on the heat transfer characteristics at a SAM-solvent interface

G. Kikugawa, T. Kawaguchi, T. Ohara, E. Torigoe, Y. Hagiwara, Y. Matsumoto

Proc. The Second International Forum on Heat Transfer　110-110　2008
Molecyular dynamics study on lipid-bilayer membranes in shear flow

T. Nakano, G. Kikugawa, T. Ohara

Proc. The Seventh JSME-KSME Thermal and Fluids Engineering Conference　2008
Thermal boundary resistance at the interface of self-assembled monolayers

G. Kikugawa, T. Kawaguchi, T. Ohara, E. Torigoe, Y. Hagiwara, Y. Matsumoto

Proc. The Seventh JSME-KSME Thermal and Fluids Engineering Conference, Sapporo　2008
A molecular dynamics study on heat transfer characteristics in lipid membranes

T. Nakano, G. Kikugawa, T. Ohara

Proc. The Eighth International Symposium on Advanced Fluid Information and Transdisciplinary Fluid Integration　2008
Interfacial heat transfer characteristics at the interface of self-assembled monolayers and organic solvent

G. Kikugawa, T. Ohara, T. Kawaguchi, E. Torigoe, Y. Hagiwara, Y. Matsumoto

Proc. The Eighth International Symposium on Advanced Fluid Information and Transdisciplinary Fluid Integration　2008
Point sprite-based visualization of large-scale particle systems

M. Odagawa, Y. Takeshima, I. Fujishiro, G. Kikugawa, T. Ohara, Y. Terada, M. Tokuyama

Proc. The Eighth International Symposium on Advanced Fluid Information and Transdisciplinary Fluid Integration　2008
ミクロスケールにおける気液界面の局所・瞬時的定義について

菊川豪太, 高木周, 松本洋一郎

日本機械学会論文集B　73　(725)　118-125　2007

DOI： 10.1299/kikaib.73.118 　
A molecular dynamics study on liquid-vapor interface adsorbed by impurities

Gota Kikugawa, Shu Takagi, Yoichiro Matsumoto

COMPUTERS & FLUIDS　36　(1)　69-76　2007/01

DOI： 10.1016/j.compfluid.2005.07.007 　

ISSN： 0045-7930
A molecular dynamics study on the local structure of liquid-vapor interface of water and L-J fluid

Gota Kikugawa, Shu Takagi, Yoichiro Matsumoto, Taku Ohara

PROCEEDINGS OF THE ASME/JSME THERMAL ENGINEERING SUMMER HEAT TRANSFER CONFERENCE 2007, VOL 1　91-96　2007

DOI： 10.1115/HT2007-32722 　
Study on molecular thermal energy transfer in a lipid bilayer

Takeo Nakano, Taku Ohara, Gota Kikugawa

PROCEEDINGS OF THE ASME/JSME THERMAL ENGINEERING SUMMER HEAT TRANSFER CONFERENCE 2007, VOL 1　59-63　2007

DOI： 10.1115/HT2007-32635 　
1P579 Large-scale molecular dynamics simulations with the pairwise electrostatic interaction method for protein-solvent systems(27. Molecular dynamics simulation,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)

Kikugawa Gota, Yonezawa Yasushige, Nakamura Haruki, Himeno Ryutaro

Seibutsu Butsuri　46　(2)　S291　2006
Publisher: The Biophysical Society of Japan General Incorporated Association
DOI： 10.2142/biophys.46.S291_3 　
A novel definition of the local and instantaneous liquid-vapor interface Peer-reviewed

Gota Kikugawa, Shu Takagi, Yoichiro Matsumoto

IUTAM SYMPOSIUM ON COMPUTATIONAL APPROACHES TO MULTIPHASE FLOW　81　131-+　2006
On the Definition of Gas-Liquid Interface on Molecular Dynamics Simulation

TAKAGI Shu, KIKUGAWA Gota, MATSUMOTO Yoichiro

Transactions of Visualization Society of Japan　24　(1)　59-62　2004
Publisher: The Visualization Society of Japan
DOI： 10.3154/jvs.24.Supplement1_59 　

ISSN： 0916-4731

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We present a novel definition of the local and instantaneous interface of the liquid-vapor equilibrium system from the microscopic point of view. In this definition, the density distribution, which is given by the position of discrete particles from molecular dynamics (MD) simulation, is described as the field quantity. In other words, we make the density distribution, which is inherently described by the summation of the delta functions, smoothed by distributing the smoothed delta function on the position of each molecule. The surface position is defined as the position on which the field has the certain density value, and the distance function from the surface can be evaluated by the reinitialization procedure of the level set method. In order to investigate the physical meaning of our proposed definition of the instantaneous interface, we calculated the averaged position of the instantaneous interface, and found that it shows a good agreement with the position of the equimolar surface which is defined thermodynamically in the Gibbs's manner.
A Molecular Dynamics Study on the Local Interfacial Structure of Nanobubbles

KIKUGAWA Gota, TAKAGI Shu, MATSUMOTO Yoichiro

The proceedings of the JSME annual meeting　2003　181-182　2003
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemecjo.2003.6.0_181 　

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A molecular dynamics simulation of aqueous surfactant system is carried out to investigate the microscopic structure of gas-liquid interface. To analyze the interfacial structure which has the local fluctuation, we propose the new definition of interface which maintains the local and instantaneous information. After this method is applied to the interface of nanobubble, it was found that the bubble region did not hold its spherical shape instantaneously and its surface fluctuated locally. It was also found that the rotational relaxation time of water molecules at the bubble surface adsorbed by surfactants was longer than that of bulk liquid. So it can be though that water molecules near the interface are structurized by surfactants.
A Molecular Dynamics Study of the Stabilization of Nanobubbles by Surfactants

KIKUGAWA Gota, TAKAGI Shu, MATSUMOTO Yoichiro

The proceedings of the JSME annual meeting　2002　37-38　2002
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemecjo.2002.4.0_37 　

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A molecular dynamics simulation of an aqueous surfactant system : water liquid and alcohols below the liquid saturation density is carried out to investigate the stability of "nanobubbles" and the structure of the gas-liquid interface. To analyze the effect of the surfactant structure, volume, and polarization on the stability of bubble nuclei, we use TIP3P water as the solvent molecules and 1-propanol, 1-pentanol, 1-heptanol as the surfactant molecules. The intramolecular energy and motion of all molecules is taken into account, by applying the AMBER force field. Adding polarized surfactants to the metastable state of liquid in which bubble nuclei cannot exist stably, it is found that a stable bubble is formed and hydroxyl groups of surfactants tend to point to the liquid phase at the gas-liquid interface. It is also shown that the longer hydrophobic chains the surfactants have, the more stably the bubble nuclei can exist.

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Misc. 42

界面への有機分子修飾による熱伝導の促進とその分子設計 Peer-reviewed

菊川豪太

化学と教育　69　524-527　2021/12
Multi-Objective Material Optimization by Self-Organizing Map

大矢豊大, 菊川豪太

Journal of the Adhesion Society of Japan　56　(11)　423-430　2020/11/01
Molecular Dynamics Simulation with Reaction Model Based on Accurate Quantum Chemical Calculation for Cross-Linking Process of Epoxy Resins and its Comparison to Experimental Measurement

Yutaka Oya, Yuki Hino, Kyosuke Inuyama, Gota Kikugawa, Jing Li, Riichi Kuwahara, Naoki Kishimoto, Hiroki Waizumi, Masaaki Nishikawa, Anthony Waas, Nobuyuki Odagiri, Andrew Koyanagi, Marco Salviato, Tomonaga Okabe

2019/07/16

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We propose a new simulation procedure for the curing reaction of epoxy resin by coupling quantum chemical (QC) calculations with molecular dynamics (MD) simulations. A polymer network formation composed of base resin and curing agent is investigated using the present simulation. Relationships between the atomistic structures in the system and their material properties derived from the simulations are also studied. The polymer network formation includes the reaction between epoxy resin and curing agents. Accurate activation energy and heat of formation are required for simulating the reaction. In this study, we introduce the ab initio QC calculation to the MD simulation to determine out the reaction pathways. To validate our proposed simulation, we experimentally measured densities, thermal characteristics and mechanical properties. The simulated results agree with experiments. The simulated results also indicate that branching structures of monomers causes the coarsening of the network formation of epoxy resin, so that the glass transition temperature (i.e. Tg) tends to increase. In contrast with Tg, the densities and Young's modulus are dominated mainly by the backbone structure of monomers and the degree of conversions.
閉じ込め液体系における自己拡散係数への有限サイズ効果

Gota Kikugawa

アンサンブル　20　179-184　2018/07
液体・界面の熱輸送特性発現機構 - 分子設計を志向して

56　(236)　17-24　2017
Publisher: 日本伝熱学会
ISSN： 1344-8692
101 A Molecular Dynamics Study on Heat Transfer Characteristics over Fluorocarbon SAM Interfaces

Nemoto Mitsuru, Kikugawa Gota, Bessho Takeshi, Yamashita Seiji, Ohara Taku

2016　(51)　3-4　2016
Publisher: The Japan Society of Mechanical Engineers
108 Molecular Thermal Energy Transfer in Binary Mixture of Simple Liquids

Fang Yingping, Kikugawa Gota, Matsubara Hiroki, Bessho Takeshi, Yamashita Seiji, Ohara Taku

2016　(51)　15-16　2016
Publisher: The Japan Society of Mechanical Engineers
C214 Molecular Dynamics Simulation of Heat Transfer Mechanisms in 1-Butyl-3-Methylimidazolium Ionic Liquid

Haneda Joji, Kikugawa Gota, Ohara Taku

Procee[d]ings of Thermal Engineering Conference　2015　"C214-1"-"C214-2"　2015/10/23
Publisher: The Japan Society of Mechanical Engineers

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The molecular level mechanism of thermal energy transfer is important in thermal engineering or understanding the factors that determine macroscopic thermal conductivity, which enables design of thermal medium having desired thermophysical properties. This is a report of non-equilibrium molecular dynamics (MD)simulation of heat conduction in ionic liquids, which attract attentions in various engineering fieldsrecently. MD simulations were performed for 1-butyl-3-metyhlimidazolium ionic liquids at 323 K and 1×10^5 Pa by using the united atom model in three systems which have different size of anions (F^-, Cl^- and Br^-). Thecontributions of molecular migration and intra/intermolecular interactions to heat flux has been analyzed.
J0540304 Mass transport properties of nanoscale liquid at the solid-liquid interface

SUZUKI Jo, KIKUGAWA Gota, NAKANO Takeo, OHARA Taku

Mechanical Engineering Congress, Japan　2015　"J0540304-1"-"J0540304-3"　2015/09/13
Publisher: The Japan Society of Mechanical Engineers

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Mass transport in ordered structures of a liquid which are formed in the vicinity of a solid-liquid interface exhibits decidedly different characteristics from the ordinary diffusion. Using the PMF (potential of mean force) profile obtained from the number density of liquid molecules, the kinetic process model to describe the molecular mobility inside these ordered structures was developed in this study. From the result obtained from molecular dynamics (MD) simulations, it was found that the developed kinetic model can accurately predict the molecular mobility over the free energy barrier.
熱流体工学における分子動力学シミュレーション

小原拓, 菊川豪太

アンサンブル,分子シミュレーション研究会　17　(1)　35-43　2015
Publisher: 分子シミュレーション研究会
DOI： 10.11436/mssj.17.35 　

ISSN： 1884-6750
Effect of Computational Domain Shape on Self-Diffusion Coefficient of Bulk Liquids in MD Simulation Systems

SUZUKI Jo, KIKUGAWA Gota, ANDO Shotaro, NARUKE Yoichi, OHARA Taku

The Computational Mechanics Conference　2014　(27)　711-713　2014/11/22
Publisher: The Japan Society of Mechanical Engineers
ISSN： 1348-026X

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In the present study, molecular dynamics (MD) simulations on simple liquids like monatomic Lennard-Jones and water bulk liquids in periodic boundary systems were performed to clarify the effect of the system size and shape on self-diffusion coefficient. So far, in the previous publications, the system size effect in cubic computational domains has been reported, and these studies showed that the diffusion coefficient becomes smaller as the system size decreases. Here we examined the system size effect not only in the cubic cell systems, but also in the rectangular cell systems which were created by changing one side length of the cubic cell with the system density kept constant. It is found that the diffusion coefficient in the direction perpendicular to the long side of the rectangular cell significantly increases more or less linearly as the side length increases for both liquids. On the other hand, the diffusion coefficient in the direction along the long side is almost constant. In consequence, anisotropy of the diffusivity appears in the rectangular cell with a periodic boundary condition even though the diffusion property of bulk liquids is examined.
Molecular Dynamics Analysis of Heat Conduction in Chain Alkane Liquids : Effects of Branched Chains

Matsubara Hiroki, Kikugawa Gota, Bessho Takeshi, Yamashita Seiji, Ohara Taku

The Computational Mechanics Conference　2014　(27)　714-715　2014/11/22
Publisher: The Japan Society of Mechanical Engineers
ISSN： 1348-026X

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This paper investigates how the details of molecular structure affect the thermal properties of liquids. We carried out the nonequilibrium molecular dynamics simulations for the liquids of a systematic series of branched-alkanes. In the simulations, the thermal conductivity as well as the corresponding heat flux were calculated. Particularly, the heat transfer by way of side chain was analyzed in detail. It is shown that the heat flux associated with one side chain atom is not significantly different for the different alkane species, and thus the total heat flux of side chain is proportional to the number density of side chain atoms.
B222 Local Thermal Conductivity of Liquid Alkane in the Solid-Liquid Interface Region

Chilukoti Hari Krishna, Kikugawa Gota, Ohara Taku

Procee[d]ings of Thermal Engineering Conference　2014　"B222-1"-"B222-2"　2014/11/08
Publisher: The Japan Society of Mechanical Engineers

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In this paper, thermal conductivity of liquid n-alkanes in the vicinity of three crystal planes of a-quartz substrate terminated with H and OH-groups have been investigated using nonequilibrium molecular dynamics simulations. Methane and decane molecules are considered as alkane molecules in this study. It is found that the thermal conductivity fluctuates in an oscillating manner in the solid-liquid interface region. These fluctuations are typically in proportion to the oscillations in the density profile.
J0550304 Effect of Computational Domain Shape on Self-Diffusion Coefficient of Lennard-Jones and Water Bulk Liquids

KIKUGAWA Gota, ANDO Shotaro, SUZUKI Jo, NARUKE Yoichi, NAKANO Takeo, OHARA Taku

Mechanical Engineering Congress, Japan　2014　"J0550304-1"-"J0550304-5"　2014/09/07
Publisher: The Japan Society of Mechanical Engineers

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In the present study, molecular dynamics (MD) simulations on monatomic Lennard-Jones and water bulk liquids in the periodic boundary system were performed in order to elucidate the effect of the system size and shape on self-diffusion coefficient. So far, the system size effect in cubic computational domains has been intensively investigated and these studies showed that the diffusion coefficient becomes smaller as the system size decreases. We examined the system size effect not only in the cubic cell systems, but also in the rectangular cell systems which were created by changing one side length of the cubic cell with the system density kept. As a result, the diffusion coefficient in the direction perpendicular to the longer side of the rectangular cell significantly increases more or less linearly as the side length increases for both liquids. On the other hand, the diffusion coefficient in the direction along the longer side is almost constant or slightly decreases. Consequently, anisotropy of diffusion coefficient appears in the rectangular cell with a periodic boundary condition even in the case of bulk liquids.
G131 A Molecular Dynamics Study on Mass Transport Characteristics of Liquid Water and IPA in the Vicinity of Solid Silica Surfaces

Naruke Yoichi, Kosaka Shuichi, Nakano Takeo, Kikugawa Gota, Ohara Taku

Procee[d]ings of Thermal Engineering Conference　2013　215-216　2013/10/18
Publisher: The Japan Society of Mechanical Engineers

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Mass transport in the vicinity of solid-liquid interfaces exhibits complicated characteristics and an essential understanding of their mechanism is of critical importance. The interfaces between SiO_2 and water or IPA (iso-propyl alcohol) are typical system in the semiconductor industry. In the present study, we investigated molecular-scale structures of the adsorption layers of liquid molecules and molecular transport characteristics by using molecular dynamics (MD) simulations in order to clarify the mass transport in the vicinity of the interfaces between SiO_2 and liquids. As typical terminations of SiO_2 surfaces, H- and OH- terminated ones were used and self-diffusion coefficients in the direction parallel to the interface were measured and the mass transfer properties were discussed.
J053013 Heat Conduction Mechanism on Amorphous Polymer Materials with Crosslinking

KIKUGAWA Gota, KEBLINSKI Pawel, OHARA Taku

Mechanical Engineering Congress, Japan　2013　"J053013-1"-"J053013-5"　2013/09/08
Publisher: The Japan Society of Mechanical Engineers

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In the present study, molecular dynamics (MD) simulations on two typical amorphous polymers, polyethylene (PE) and polystyrene (PS) were performed in order to elucidate the effect of crosslinks between polymer chains on heat conduction. Direct nonequilibrium MD techniques were used to evaluate thermal conductivities in both polymeric systems with varying a crosslink concentration. In the PE systems, the effect of crosslinking on thermal conductivity is significant and the thermal conductivity more or less linearly increases with the crosslink concentration. On the other hand, the change of thermal conductivity in the PS systems is insignificant. We guess that this striking difference is due to highly heterogeneous PS based network including phenyl side groups in terms of molecular interactions and molecular conformation. In order to elucidate the molecular-scale mechanism on the increase of thermal conductivity with the crosslink concentration for PE, we monitored microscopic energy transfer modes associated with various bonded and non-bonded interactions. The results show that crosslinking plays a role in creating new thermal paths to increase thermal conductivity.
Scientific Contribution Award of the Heat Transfer Society of Japan

NAKANO Takeo, KIKUGAWA Gota, OHARA Taku

52　(220)　6-6　2013/07/01

ISSN： 1344-8692
OS1-1-6 Effect of Temperature on Molecular-Scale Structure and Mass Transport Properties in the Vicinity of SiO_2-Water/IPA Interfaces

NAKANO Takeo, KOSAKA Shuichi, KIKUGAWA Gota, OHARA Taku

2012　(4)　129-130　2012/10/21
Publisher: The Japan Society of Mechanical Engineers

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Molecular dynamics simulations are performed in order to investigate an impact of temperature on molecular structure and mass transport properties in the vicinity of silica-water and/or iso-propyl alcohol (IPA) liquid film interfaces. Water and IPA liquid molecules form layer structure in the vicinity of the solid, respectively. Although temperature has an insignificant effect on the first layer from the solid, the layer structure at higher temperature decays farther away from the second layer comparing with lower temperature for both silica-water and silica-IPA systems. Moreover, interfusion of water and IPA molecules between silica substrates is simulated and coverage molecules on the substrates are analyzed for temperatures of 300K and 350K.
J053034 All-Atom Molecular Dynamics Simulation of Mechanisms of Thermal Energy Transport in Saturated Liquids of /i-Alkanes

HANEDA Joji, KIKUGAWA Gota, OHARA Taku

Mechanical Engineering Congress, Japan　2012　"J053034-1"-"J053034-3"　2012/09/09
Publisher: The Japan Society of Mechanical Engineers

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This report mentions non-equilibrium molecular dynamics (MD) simulation of heat conduction in alkane liquids. In the previous study, the authors have analyzed the molecular mechanism of heat conduction in liquid n-alkanes ofvarious molecular lengths by utilizing the united-atom model. Although the results were satisfactorily reasonable, the influence of C-H bonds was not clarified because the bonds were ignored in the united atom model. To analyze the influence, a non-equilibrium MD simulation was performed in the present study for heat conduction in liquid n-alkanes applying an all-atom model. The influence of the presence of H sites and the contributions of the C-H bond were examined.
On Receiving the Best Paper Award of JSTP

OBARA T., YUAN T. C., TORII D., KOSUGI N., KIKYUKAWA G.

26　(1)　4-4　2012/02/29

ISSN： 0913-946X
G114 Detailed Analyses of Heat Transfer Mechanism at the Hydrophilic and Hydrophobic SAM/Water Interfaces

Kikugawa Gota, Ohara Taku, Kawaguchi Toru, Kinefuchi Ikuya, Matsumoto Yoichiro

Procee[d]ings of Thermal Engineering Conference　2011　159-160　2011/10/28
Publisher: The Japan Society of Mechanical Engineers

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In the present paper, molecular dynamics simulations of the interface system comprised of self-assembled monolayers (SAMs) and water solvent were performed in order to investigate heat transfer characteristics. Here we focused on the effect of hydrophobicity of SAMs on interfacial heat transfer. Two types of SAM terminal groups, i.e., methyl (CH3-) and hydroxyl (OH-) terminals which have hydrophobic and hydrophilic characters, respectively, were adopted. Nonequilibrium molecular dynamics simulations, in which a constant heat flux was imposed across the SAM interface, were performed to evaluate thermal boundary conductances (TBCs). The result demonstrated that the TBC at the OH-terminated SAM interface is one order of magnitude larger than that at the methyl-terminated SAM interface. Moreover, possible reasons for this significant difference were explored.
4-4 Free Energy Profile according to Ion Translation at the Magnetite/Water Interface

Kikugawa Gota, Kato Junpei, Ohara Taku

2011　(3)　43-44　2011/09/25
Publisher: The Japan Society of Mechanical Engineers

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In the present paper, we investigated mass transfer characteristics of Fe^<2+> ions over the magnetite (Fe_3O_4) substrate/water solvent interface by using the molecular dynamics simulations. In addition to the transfer perpendicular to the interface, that along the interface has to be elucidated in order to understand the precise transport properties and diffusion process of ions in the vicinity of the interface with complicated surface structure. Therefore, we here evaluated two-dimensional free energy surface along the interface according to the ion translation with umbrella sampling/WHAM (weighted histogram analysis method) technique. Additionally, actual ion trajectories adjacent to the interface were traced to compare those with the probable transport paths predicted from the free energy surface. As a result, it was found that the free energy surface is significantly influenced by the surface charge distribution of the magnetite surface, and the trajectories show a good correlation with the free energy profiles.
B214 Heat Transfer Characteristics at the Interface of Solvent and SAM with Hydrophilic and Hydrophobic Termini

Kikugawa Gota, Ohara Taku, Kawaguchi Toru, Kinefuchi Ikuya, Matsumoto Yoichiro

Procee[d]ings of Thermal Engineering Conference　2010　259-260　2010/10/29
Publisher: The Japan Society of Mechanical Engineers

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In this paper, we investigated the heat transfer characteristics over the interface of self-assembled monolayers (SAMs) and water solvent by using molecular dynamics simulations. Two types of SAM terminal groups, i.e., methyl (CH_3-) and hydroxyl (OH-) which have a hydrophobic and hydrophilic property, respectively, were applied to elucidate the effect of the affinity between the SAM and solvent. By nonequilibrium molecular dynamics simulations, a constant heat flux was imposed across the SAM interface and the resultant temperature distribution was obtained. Thereby, thermal boundary conductances (TBC) were evaluated at the both SAM interfaces. The result demonstrated that the TBC at the OH-terminated SAM interface is one order of magnitude larger than that at the methyl-terminated SAM interface.
MNM-5A-4 Influence of Alkyl Chain Interface on Characteristics of Heat Transfer in Lipid Bilayers

Nakano Takeo, Kikugawa Gota, Ohara Taku

2010　(2)　201-202　2010/10/12
Publisher: The Japan Society of Mechanical Engineers

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Nonequilibrium molecular dynamics simulations are carried out on single component lipid bilayer membranes with ambient water in order to elucidate influence of alkyl chain length on characteristics of heat transfer along and across the membranes. It was found that thermal conductivity along membrane corresponds with that of each membrane despite different lipid species. On the other hand, in the direction perpendicular to the membrane, the highest thermal resistance exists at the center of lipid bilayer where lipid acyl chains face each other. However, asymmetric chain length increases interface thermal conductance at the center of lipid bilayer compared with symmetric chain length. Thereby, overall thermal conductivity of across the membrane which consists of asymmetric chain length is higher than that which consists of symmetric chain length.
MNM-5A-6 Molecular Dynamics Study on Temperature Dependence of Thermal Boundary Conductance of Solid-liquid Interface Modified by Self-Assembled Monolayer

Kawaguchi Touru, Kinefuchi Ikuya, Kikugawa Gota, Ohara Taku, Matsumoto Yoichiro

2010　(2)　205-206　2010/10/12
Publisher: The Japan Society of Mechanical Engineers

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We studied influential factors in heat transfer characteristics at the Au-toluene interface modified by dodecanethiol self-assembled monolayer (SAM) using nonequilibrium molecular dynamics simulation. The thermal boundary conductances of Au-SAM-toluene interface for different temperature were evaluated. As a result, the overall thermal boundary conductance tends to decrease as the temperature increases. This is partly because the depth of the hollow on the SAM surface becomes small and the probability density of toluene at the hollow site becomes lower as the temperature increases.
Young Researcher Award of the Heat Transfer Society of Japan

KIKUGAWA Gota

49　(208)　9-9　2010/07/01

ISSN： 1344-8692
大規模粒子系の対話的可視化による分子配置に関するパラメータスタディ支援

NIIZAKA Takuma, TAKESHIMA Yuriko, KIKUGAWA Gouta, OHARA Taku, FUJISHIRO Issei

情報処理学会第72回全国大会講演論文集　4　321-322　2010/03/09
Publisher: 情報処理学会
Effect of Molecular Species for Heat Transport Characteristics of Lipid Bilayers Membranes

NAKANO Takeo, KIKUGAWA Gota, OHARA Taku

2010　111-111　2010
Publisher: 日本流体力学会

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Nonequilibrium molecular dynamics simulations are performed on single component DPPC, DLPC, and SMPC lipid bilayer membranes with ambient water in order to investigate the effect of molecular species on heat transport characteristics along and across the membranes. Thermal conductivity along membrane corresponds with that of each membrane monolayer. On the other hand, in the direction across membrane, the highest thermal resistance exists at the center of lipid bilayer where lipid acyl chains face each other. However, asymmetric chain length reduces thermal resistance at the interface between lipid monolayers. Thus, thermal conductivity across the membrane which consists of asymmetric chain length is higher than those which consist of symmetric chain length.
Heat Transfer Characteristics at the Interface of Self-Assembled Monolayer and Water

Kikugawa Gota, Ohara Taku, Kawaguchi Toru, Kinefuchi Ikuya, Matsumoto Yoichiro

2010　110-110　2010
Publisher: 日本流体力学会

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Molecular dynamics simulations of the interface of self-assembled monolayer (SAM) with two kinds of terminal group and water were performed in order to investigate heat transfer characteristics over the SAM interfaces. Particularly, thermal boundary conductance (TBC) at these interfaces was evaluated and the effect of hydrophobic/hydrophilic property of SAM terminal was discussed. As a result, it was found that the local TBC at the hydroxyl-terminated SAM interface is an order of magnitude larger than that at the methyl-terminated SAM interface. In order to elucidate the reason for this large TBC, components contributing to thermal energy flux across the interface were evaluated in detail, i.e., the total thermal energy flux is decomposed into the contribution of molecular transport and that of energy exchange by molecular interactions.
C141 A Molecular Dynamics Study on Heat Transfer Characteristics at the SAM Interface with Like and Unlike Solvents

Kikugawa Gota, Ohara Taku, Kawaguchi Toru, Kinetuchi Ikuya, Matsumoto Yoichiro

Procee[d]ings of Thermal Engineering Conference　2009　83-84　2009/11/06
Publisher: The Japan Society of Mechanical Engineers

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The present paper focuses on the difference of thermal boundary resistances at the interface of alkanethiolate self-assembled monolayer (SAM) with hydrophobic and hydrophilic solvents. By using nonequilibrium molecular dynamics simulations, a temperature gradient was imposed across the SAM interface and thermal boundary resistance was evaluated at the both interfaces. It was found that the resistance between hydrophobic SAM and hydrophilic solvent is much larger than that at the hydrophobic SAM and hydrophobic solvent. As one of the influential factors in this difference, the matching of vibrational spectrums of molecules at the interface region was examined.
M3-13 Interfacial Thermal Resistance of Hydrophilically-Terminated Self-Assembled Monolayer and Water; Molecular Dynamics Study (M3 Micro/NanoThermo-FluidsSystem)

Kinefuchi Ikuya, Matsumoto Yoichiro, Kikugawa Gota, Ohara Taku, Yatsuzuka Shinnichi

2009　(1)　69-70　2009/10/15
Publisher: The Japan Society of Mechanical Engineers

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The interfacial thermal resistance at the interface of 11-mercapoundecanol (-S(CH_2)_<11>OH) self-assembled monolayer (SAM) adsorbed on Au(111) substrate and water was investigated using nonequilibrium molecular dynamics simulations. As a result, the interfacial thermal resistance was found to be a half of that in the system that consists of 1-dodecanthiol (-S(CH_2)_<11>OH) SAM adsorbed on Au(111) and toluene [Kikugawa, G., et al., J. Chem. Phys. (2009)]. Also the local thermal resistance between SAM and water was found to be very small. We consider that hydrogen bonds between SAM terminal and water contribute the effective thermal energy transfer from SAM to water. The detailed analysis of heat transport phenomena at the interface was performed and the influence of the bonding structure of water molecules near the interface on the thermal resistance was discussed.
Image-Based Visualization of 10^5 Order Particles

ODAGAWA Masato, TAKESHIMA Yuriko, FUJISHIRO Issei, KIKUGAWA Gota, OHARA Taku

28　(1)　73-74　2008/07/01

ISSN： 0916-4731
D245 Molecular Dynamics Analysis of the Molecular Structure and Heat Transfer Properties at the Interface of Alkanethiol SAMs

Kikugawa Gota, Kawaguchi Toru, Ohara Taku, Torigoe Eichi, Hagiwara Yasumasa, Matsumoto Yoichiro

Procee[d]ings of Thermal Engineering Conference　2007　321-322　2007/11/23
Publisher: The Japan Society of Mechanical Engineers

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In this paper, molecular structure and heat transfer properties at the interface of alkanethiol SAMs (self-assembled monolayers) adsorbed on Au surface and toluene solvent are investigated by using molecular dynamics simulations. Heat transfer properties at the solid-liquid interface have not fully been understood as compared to the solid-solid interface because the phonon-based theoretical framework breaks down. In this study, we focus on the SAM-solvent interfaces on the solid substrate which are widely used not only in the industrial devices, but also in the biomaterials and biodevices. By molecular dynamics simulations of SAM-solvent systems, the molecular structures of toluene and SAM molecules are obtained and the difference of the heat transfer property between the SAM-modified interface and the bare solid-lquid interface (Au-toluene) is discussed.
気液界面における水分子およびL-J流体の微視的構造とダイナミクス

菊川豪太, 高木周, 松本洋一郎, 小原拓

第44回日本伝熱シンポジウム講演論文集　III　585-586　2007
脂質二重膜の熱エネルギー伝搬特性

中野雄大, 小原拓, 菊川豪太

第44回日本伝熱シンポジウム講演論文集　III　581-582　2007
Microscopic structure and dynamics of water and L-J liquids at gas-liquid interfaces

Gota Kikugawa, Shu Takagi, Yoichiro Matsumoto, Taku Ohara

Proc. 44th National Heat Transfer Conference　III　585-586　2007
Thermal energy transfer characteristics of lipid bilayer

Takeo Nakano, Taku Ohara, Gota Kikugawa

Proc. 44th Nationa Heat Transfer Conference　III　581-582　2007
Structure of liquids and solid-liquid/gas-liquid interfaces and transport characteristics

Taku Ohara, Gota Kikugawa

Fluid Power System　38　(5)　233-238　2007
液体／固液界面／気液界面の構造と輸送

小原拓, 菊川豪太

フルードパワーシステム　38　(5)　233-238　2007
Publisher: 日本フルードパワーシステム学会
ISSN： 1346-7719
A Molecular Dynamics Study on the Interaction between the Electrolytes and Liquid-Vapor Interface

KIKUGAWA Gota, TAKAGI Shu, MATSUMOTO Yoichiro

12　(4)　87-88　2004/07/01

ISSN： 0918-9963
B143 Consideration of the Influence of Electrolytes or Polar molecules on the Liquid-Vapor Interface from a Microscopic Viewpoint

KIKUGAWA Gota, TAKAGI Shu, MATSUMOTO Yoichiro

2004　76-77　2004
Publisher: 日本流体力学会

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It has long been well known that the bubble coalescence in various electrolyte or surfactant aqueous solutions is inhibited notably, but the mechanism of inhibition has not been understood currently. It is considered that the dominant factors are different with varying concentrations and that some microscopic structures such as the ionic hydration have the influence on this phenomenon. Therefore, in this study we performed a molecular dynamics simulation of the liquid-vapor equilibrium system in the electrolytes and surfactant aqueous solutions, and especially we focused on the influence of electrolytes or surfactants on electric properties of the interface and dynamic properties of water molecules. From the result, we found that the potential models of electrolytes or waters are important to reproduce the electric structures of the interface.
802 Detailed Analysis of the Micro Bubbly Flow in a Rectangular Channel

KIKUGAWA Gota, SO Soohyun, TAKAGI Shu, MATSUMOTO Yoichiro

Fluids engineering conference ...　2001　102-102　2001/09/28
Publisher: The Japan Society of Mechanical Engineers
ISSN： 1348-2882

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Books and Other Publications 6

Materials integration for structural materials design

Yoshiaki Kawagoe, Gota Kikugawa

2024/12

ISBN: 9784860439286
マイクロ・ナノ熱工学の進展

界面熱抵抗の制御と設計

2021/05/19

ISBN: 9784860437220
マイクロ・ナノ熱工学の進展

菊川豪太

2021/05/19

ISBN: 9784860437220
マイクロ・ナノ熱工学の進展

菊川豪太, 松原裕樹, 小原拓

2021/05/19

ISBN: 9784860437220
高熱伝導材料の開発 : さらなる熱伝導率の向上のために

技術情報協会

技術情報協会　2019/07

ISBN: 9784861047541
高度物理刺激と生体応答

小原拓, 中野雄大, 菊川豪太

養賢堂　2017/08

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Presentations 228

Development of cat-GRRM/MC/MD method realizing the process of crosslinked network structure formation using molecular catalysts

Yingxiao Xi, Hironobu Fukuzawa, Shoji Fukunaga, Gota Kikugawa, Naoki Kishimoto

日本化学会第103春季年会(2023)　2023/03/23

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K202-2pm-01
Development of Multistep-GRRM/MC/MD method for crosslinked network structure formation process via multi-step reversible reaction pathway

Yukun Bai, Naoki Kishimoto, Yingxiao Xi, Shoji Fukunaga, Hironobu Fukuzawa, Gota Kikugawa

JCCM-14　2023/03/15

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2A-02
Molecular-Scale Analysis of Interfacial Heat Transfer at Solid-Solid Contact with Organic Molecular Bridges

Haru Kumagai, Gota Kikugawa

第36回数値流体力学シンポジウム　2022/12/14

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E05-4
量子化学計算と分子動力学計算を使ったエポキシ樹脂の架橋ネットワーク構造生成過程における反応シミュレーションの開発

岸本直樹, 席穎枵, 福澤宏宣, 菊川豪太

第36回分子シミュレーション討論会　2022/12/05

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1095P
表面修飾無機固体／高分子界面のナノスケール構造と親和性に関する分子動力学解析

斎藤高雅, 久保正樹, 塚田隆夫, 庄司衛太, 菊川豪太, SURBLYS Donatas

第36回分子シミュレーション討論会　2022/12/05

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106S
A Study on Nano-Scale Interfacial Phenomena between Surface-Modified Nanoparticle and Dispersed Media International-presentation

Takamasa Saito, Masaki Kubo, Takao Tsukada, Eita Shoji, Gota Kikugawa, Donatas Surblys, Atsuki Komiya

22nd International Symposium on Advanced Fluid Information　2022/11/11

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CRF-67
Role of pentanol molecules in surface nanobubble composed of nitrogen gas International-presentation

Takuma Hori, Gota Kikugawa, Ichiro Ueno, Yoichiro Matsumoto

22nd International Symposium on Advanced Fluid Information　2022/11/10

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CRF-28
Analysis of Cross-linking Reaction Process of Network Polymers by Molecular Dynamics Simulation and Quantum Chemical Calculation International-presentation

Yingxiao Xi, Hironobu Fukuzawa, Gota Kikugawa, Naoki Kishimoto

Nineteenth International Conference on Flow Dynamics　2022/11/09

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OS21-7
表面修飾Al2O3／有機溶媒界面のナノスケール構造と親和性の相関の解明

竹林遼, 斎藤高雅, 久保正樹, 塚田隆夫, 庄司衛太, 菊川豪太, Surblys Donatas

化学工学会新潟大会2022　2022/11/10

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D220
分子動力学シミュレーションによる表面修飾無機固体／高分子間の界面親和性の評価

斎藤高雅, 久保正樹, 塚田隆夫, 庄司衛太, 菊川豪太, SURBLYS Donatas

第43回日本熱物性シンポジウム　2022/10/26

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C213
Unveiling the relationship between thermal conductivity and the structure of crosslinked epoxy resin International-presentation

Yinbo Zhao, Gota Kikugawa, Yoshiaki Kawagoe, Keiichi Shirasu, Tomonaga Okabe

The 13th Asian Thermophysical Properties Conference　2022/09/28

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OS2-3-03
Bottom-up exploration of interaction parameters in reactive DPD simulation for epoxy polymers International-presentation

Kaiwen Li, Gota Kikugawa, Yoshiaki Kawagoe, Yinbo Zhao, Tomonaga Okabe

The 13th Asian Thermophysical Properties Conference　2022/09/28

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OS2-2-03
Molecular Dynamics Study of Interfacial Affinity between Surface-Modified Inorganic Solid and Polymer International-presentation

Takamasa Saito, Masaki Kubo, Takao Tsukada, Eita Shoji, Gota Kikugawa, Donatas Surblys

The 13th Asian Thermophysical Properties Conference　2022/09/28

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OS2-1-02
A Molecular Dynamics Study of Interference between a Liquid Meniscus Formed in Nanotubes and Shock Wave

鈴木創太, 菊川豪太, 犬飼春太, 田川義之

日本流体力学会年会2022　2022/09/28
架橋高分子材料の反応DPDシミュレーションにおける相互作用パラメータのボトムアップ探索

李楷文, 菊川豪太, 川越吉晃, Zhao Yinbo, 岡部朋永

第59回日本伝熱シンポジウム　2022/05/18
表面修飾無機固体／ポリマー界面における分子構造と親和性の評価

斎藤高雅, 久保正樹, 塚田隆夫, 庄司衛太, 菊川豪太, SURBLYS Donatas

第59回日本伝熱シンポジウム　2022/05/18
Multiscale modeling for thermomechanical properties of crosslinked polymers: from quantum chemistry to mesoscale simulation International-presentation Invited

Gota Kikugawa

The 32nd International Symposium on Transport Phenomena　2022/03/21
熱硬化性高分子材料の反応DPDシミュレーションにおける相互作用パラメータの探索

Li Kaiwen, 菊川豪太, 川越吉晃, 岡部朋永

2021/12/15
機械学習を用いた有機液体の分子スケール構造と熱物性の相関性の解明

河本祐樹, 菊川豪太

2021/12/15
Self-organizing map for clarifying relationship between the molecular structure and thermophysical properties International-presentation International-coauthorship

Gota Kikugawa, Yuki Kawamoto, Hari Krishna Chilukoti

The 21st International Symposium on Advanced Fluid Information　2021/10/28
Molecular dynamics study on effect of surfactant on surface nanobubble International-presentation

Takuma Hori, Gota Kikugawa, Ichiro Ueno, Yoichiro Matsumoto

The 21st International Symposium on Advanced Fluid Information　2021/10/28
A study on nano-scale interfacial phenomena of surface-modified nanoparticle suspensions International-presentation

Takamasa Saito, Masaki Kubo, Eita Shoji, Takao Tsukada, Gota Kikugawa, Donatas Surblys, Atsuki Komiya

The 21st International Symposium on Advanced Fluid Information　2021/10/28
構造制御されたポリアクリル酸/ポリエチレンイミン相互積層膜の熱伝導率

佐藤正秀, 伊藤晴美, 的場優仁, 山下雄一郎, 八木貴志, 川越, 吉晃, Surblys Donatas, 松原裕樹, 菊川豪太, 小原拓

2021/10/26
有機修飾固体/有機溶媒界面の親和性に及ぼす表面修飾鎖および溶媒の影響

斎藤高雅, 竹林遼, 久保正樹, 塚田隆夫, 庄司衛太, 菊川豪太, Surblys Donatas

2021/10/25
Effect of molecular structure and molecular scale interaction on thermal conductivity of fluorocarbon liquids: A molecular dynamics study International-presentation

Shinsuke Kokubo, Hiroki Matsubara, Donatas Surblys, Gota Kikugawa, Taku Ohara

2nd Asian Conference on Thermal Science　2021/10/04
Obtaining heat flux via atomic stress in systems with many-body interactions and constrained dynamics International-presentation

Donatas Surblys, Hiroki Matsubara, Gota Kikugawa, Taku Ohara

2nd Asian Conference on Thermal Science　2021/10/04
Relation between the internal molecular structure and thermomechanical properties of multi-component epoxy resin International-presentation

Yinbo Zhao, Gota Kikugawa, Naoki Kishimoto, Yoshiaki Kawagoe, Keiichi Shirasu, Tomonaga Okabe

2nd Asian Conference on Thermal Science　2021/10/04
Thermal conduction over PEG-terminated SAM/water interface with different SAM chain lengths International-presentation

Gota Kikugawa, Leton Chandra Saha, Takashi Yagi, Yuichiro Yamashita, Masahide Sato, Taku Ohara

2nd Asian Conference on Thermal Science　2021/10/04
疎水性の異なるSAM表面上の液滴濡れ状態に関する分子動力学的研究

菊川豪太, 新田則佳, Surblys Donatas, 小原拓

2021/09/22
SiO2結晶表面近傍における液体水/IPAの物質輸送特性

佐藤大雅, 早坂裕真, Surblys Donatas, 松原裕樹, 中野雄大, 菊川豪太, 小原拓

2021/09/08
自己組織化単分子膜表面上の液滴接触状態に関する分子動力学的研究

菊川豪太, 新田則佳, Donatas SURBLYS, 小原拓

2021/05/26
フルオロカーボン系熱媒の熱伝導機構と熱伝導率の関係に関する分子動力学的研究

小久保信佑, 松原裕樹, Surblys Donatas, 菊川豪太, 小原拓

2021/05/26
分子動力学シミュレーションによる有機修飾Al2O3/溶媒間の親和性に及ぼす修飾鎖長および溶媒の影響

竹林遼, 斎藤高雅, 久保正樹, 塚田隆夫, 庄司衛太, 菊川豪太, Surblys Donatas

2021/05/25
多体ポテンシャルを有する系の原子応力による熱流束算出

SURBLYS Donatas, 松原裕樹, 菊川豪太, 小原拓

2021/05/25
有機修飾固体/有機溶媒界面の付着仕事に及ぼす溶媒および表面修飾鎖の影響

斎藤高雅, 竹林遼, 久保正樹, 塚田隆夫, 庄司衛太, 菊川豪太, Surblys Donatas

化学工学会第86年会　2021/03/22
Modeling of crosslinked thermoset resin using quantum-chemical reaction path calculation and dissipative particle dynamics simulation

Yoshiaki KAWAGOE, Gota KIKUGAWA, Tomonaga OKABE

2021/03/04
Thermomechanical and Thermal Degradation Properties of Flame-Retardant Epoxy Resins for Aircraft Studied by Molecular Dynamics Simulation

Shohei KOMORI Keiichi SHIRASU, Yoshiaki KAWAGOE, Yinbo ZHAO, Gota KIKUGAWA, Tomonaga OKABE

2021/03/03
Thermomechanical Properties of Multi-Component Crosslinked Epoxy Resin Studied by Quantum-Chemical Reaction Path Calculation and Molecular Dynamics Simulations

Yinbo ZHAO, Gota KIKUGAWA, Naoki KISHIMOTO, Yoshiaki KAWAGOE, Keiichi SHIRASU, Tomonaga OKABE

2020/12/22
グラフェン上における液体流動発電の出力密度定量 International-coauthorship

栗谷京生, 落合耕太朗, Golap Kalita, 種村眞幸, 小宮敦樹, 菊川豪太, 小原拓, 山下一郎, Fumio S. Ohuchi, M. Meyyappan, 寒川誠二, 鷲尾勝由, 岡田健

2020年応用物理学東北支部　2020/12/04
Molecular Dynamics Simulation on Surface Nanobubble at the Graphite-water Interface with Pentanol Surfactants International-presentation

Takuma Hori, Gota Kikugawa, Ichiro Ueno, Yoichiro Matsumoto

20th International Symposium on Advanced Fluid Information　2020/10/30
Evaluation of the Work of Adhesion at Organic-modified Al2O3/Organic Solvent Interface by Molecular Dynamics Simulation International-presentation

Takamasa Saito, Eita Shoji, Masaki Kubo, Takao Tsukada, Gota Kikugawa, Donatas Surblys

Seventeenth International Conference on Flow Dynamics　2020/10/28
Reducing thermal boundary resistance at Au/water interface using self-assembled monolayer with PEG functional group formed on Au surface

Takashi YAGI, Yuichiro YAMASHITA, Masahide SATO, Leton Chandra SAHA, Gota KIKUGAWA, Taku OHARA

2020/10/30
分子動力学計算による付着仕事に基づいた有機分子修飾Al2O3/有機溶媒界面の親和性評価

斎藤高雅, 庄司衛太, 久保正樹, 塚田隆夫, 菊川豪太, Surblys Donata

化学工学会第51回秋季大会　2020/09/24
A Molecular Dynamics Study on Wettability of a Liquid Droplet on the Self-Assembled Monolayer Surface

Noriyoshi Nitta, Gota Kikugawa

2020/09/18
Molecular dynamics analysis for the work of adhesion of organic-modified Al2O3/organic solvent interface

Takamasa SAITO, Eita SHOJI, Masaki KUBO, Takao TSUKADA, Gota KIKUGAWA, Donatas SURBLYS

2020/06/03
Molecular Dynamics Study on Water/IPA Liquid Displacement

Takeo NAKANO, Donatas SURBLYS, Gota KIKUGAWA, Taku OHARA

2020/06/05
A reactive molecular dynamics study on thermo-mechanical properties for epoxy crosslinking polymeric materials

Gota KIKUGAWA, Hiroyuki KUNIEDA, Yinbo ZHAO, Yutaka OYA, Tomonaga OKABE

2020/06/04
Molecular dynamics study of heat transfer in in-plane and cross-plane directions through layer-by-layer membrane

Yoshiaki KAWAGOE, Donatas SURBLYS, Hiroki MATSUBARA, Gota KIKUGAWA, Tomonaga OKABE, Taku OHARA

2020/06/03
Heat transfer between poly (ethylene glycol) self-assembled monolayers and water: A molecular dynamics study

Leton Chandra Saha, Gota Kikugawa

2020/06/03
Evaluation of the thermal conductivity of nanodiamond using transient molecular dynamics simulation International-presentation

Hiroki Matsubara, Gota Kikugawa, Takeshi Bessho, Taku Ohara

The Second Pacific Rim Thermal Engineering Conference　2019/12/16
Spectral analysis of heat flux over the self-assembled monolayer / water interface

Shuzo Morita, Gota Kikugawa, Donatas Surblys, Taku Ohara

2019/11/27
Kinetic model for molecular transport of water in the vicinity of solid-liquid interfaces

Yuma Hayasaka, Mamoru Hirasawa, Takeo Nakano, Gota Kikugawa, Donatas Surblys, Taku Ohara

2019/11/27
Molecular dynamics analysis of surfactant effect on water-gas interface International-presentation

Takuma Hori, Gota Kikugawa, Ichiro Ueno, Yoichiro Matsumoto

19th International Symposium on Advanced Fluid Information　2019/11/07
A study on nano-scale interfacial phenomena of surface-modified nanoparticle suspensiondy on nano-scale interfacial phenomena of surface-modified nanoparticle suspension International-presentation

Eita Shoji, Masaki Kubo, Takao Tsukada, Atsuki Komiya, Gota Kikugawa

19th International Symposium on Advanced Fluid Information　2019/11/07
Effects of polydispersity on heat conduction in polymers

Yoshiaki Kawagoe, Donatas Surblys, Hiroki Matsubara, Gota Kikugawa, Taku Ohara

2019/09/14
Interfacial heat conduction over poly (ethylene glycol)-terminated self-assembled monolayer and water: A molecular dynamics study

Leton C. Saha, Gota Kikugawa

2019/09/14
Applicability of atomic stress to compute heat flux in molecular dynamics International-presentation

Donatas Surblys, Hiroki Matsubara, Gota Kikugawa, Taku Ohara

The 7th Asian Symposium on Computational Heat Transfer and Fluid Flow　2019/09/06
Molecular dynamics study on the structural dependence of nanodiamond thermal conductivity

Hiroki Matsubara, Gota Kikugawa, Takeshi Bessho, Taku Ohara

2019/05/30
Molecular Dynamics Study of Heat Conduction Properties of Polymer with Polydispersity International-coauthorship

Yoshiaki Kawagoe, Donatas Surblys, Gota Kikguawa, Taku Ohara

2019/05/30
A Molecular Dynamics Study on Heat Transfer Characteristics over the Self-Assembled Monolayer Based on Spectral Heat Fluxe Self-Assembled Monolayer Based on Spectral Heat Flux

Gota Kikugawa, Syuzo Morita, Junichiro Shiomi, Taku Ohara

2019/05/30
Spectral Decomposition of Heat Conduction over the SAM-Solvent Interface International-presentation

Gota Kikugawa, Junichiro Shiomi, Taku Ohara

2019 MRS Spring Meeting & Exhibit　2019/04/26
Nanoscale heat transfer over organic substances: from bulk polymers to molecular surface modification International-presentation Invited

Gota KIKUGAWA

China-Japan Heat Transfer Symposium 2019　2019/01/15
固体表面間の極薄液膜における熱輸送に関する分子動力学的解析

劉瀟, Surblys Donatas, 川越吉晃, Saleman Abdul Rafeq, 松原裕樹, 菊川豪太, 小原拓

第32回数値流体力学シンポジウム　2018/12/12
ポリアクリル酸の熱伝導特性に関する分子動力学解析

川越吉晃, Surblys Donatas, 菊川豪太, 小原拓

第32回数値流体力学シンポジウム　2018/12/12
熱流スペクトル分解による自己組織化単分子膜と溶媒の界面における熱伝導の理解

菊川豪太, 小原拓

第32回数値流体力学シンポジウム　2018/12/12
熱伝導率の分子スケール構成要素に対するGreen-Kubo式

松原裕樹, 菊川豪太, 石切山守, 山下征士, 小原拓

第39回日本熱物性シンポジウム　2018/11/13
Mechanism of Thermal Energy Transfer in Nanoscale Solid-Liquid Systems International-presentation

Masahiko Shibahara, Gota Kikugawa, Taku Ohara

Eighteenth International Symposium on Advanced Fluid Information　2018/11/08
自己無撞着場理論に基づく高分子材料の動的構造形成の解析

菊川豪太, 大矢豊大, 岡部朋永

日本流体力学会年会2018　2018/09/05
Kinetic model for molecular transport of liquid mixtures in the vicinity of solid-liquid interfaces International-presentation

Mamoru Hirasawa, Gota Kikugawa, Takeo Nakano, Taku Ohara

16th International Heat Transfer Conference　2018/08/15
A Molecular dynamics study on thermophysical and transport properties of fluorinated alkane liquids International-presentation

Gota Kikugawa, Naoki Minami, Yingping Fang, Mitsuru Nemoto, Hiroki Matsubara, Taku Ohara

16th International Heat Transfer Conference　2018/08/11
Molecular Dynamics Study on Thermal Transpiration Flow in Nanochannel with Explicit Wall Model International-presentation

Hiroki Yamaguchi, Gota Kikugawa

31st International Conference on Rarefied Gas Dynamics　2018/07/26
有機分子修飾膜界面における固液親和性の分子動力学的研究

菊川豪太, 菅原大樹, 小原拓

第55回日本伝熱シンポジウム　2018/05/30
分子動力学シミュレーションによる会合性液体中熱伝導の分子メカニズムの解析

松原裕樹, 菊川豪太, 石切山守, 山下征士, 小原拓

第55回日本伝熱シンポジウム　2018/05/30
フルオロカーボンの飽和曲線および熱伝導率に関する分子動力学解析

南直樹, 菊川豪太, Fang YingPing, 根本充, 松原裕樹, 小原拓

第38回日本熱物性シンポジウム　2017/11/07
Mechanism of thermal energy transfer in nanoscale solid-liquid systems International-presentation

Masahiko Shibahara, Gota Kikugawa, Taku Ohara

17th International Conference on Advanced Fluid Information　2017/11/02
Thermal boundary conductance and energy transfer modes over the interfaces of various self-assembled monolayers and solvents: A molecular dynamics study International-presentation

Gota Kikugawa, Mitsuru Nemoto, Taku Ohara

9th JSME-KSME Thermal and Fluids Engineering Conference　2017/10/30
ナノスケール構造内における液体の分子輸送現象

菊川豪太

日本機械学会2017年度年次大会　2017/09/04
Analysis of molecular energy transfer for the design of thermal medium fluids International-presentation

Taku Ohara, Hiroki Matsubara, Gota Kikugawa

9th US-Japan Joint Seminar on Nanoscale Transport Phenomena　2017/07/04
Molecular transport of liquids in the confined space: A fundamental study and applications to device process International-presentation

Gota Kikugawa

9th US-Japan Joint Seminar on Nanoscale Transport Phenomena　2017/07/03
分子動力学シミュレーションによるアルコール液体中の分子スケール熱伝搬の解析:分子内水酸基数の影響

松原裕樹, 菊川豪太, 別所毅, 山下征士, 小原拓

第54回日本伝熱シンポジウム　2017/05/26
クラスタリング手法を用いた液体の多次元熱流体物性のデータ分析

菊川豪太, 西村優汰, 下山幸治, 小原拓

第54回日本伝熱シンポジウム　2017/05/24
Thermal rectification effects on solid-liquid interfaces between face-centered cubic (FCC) lattice and a simple liquid International-presentation

Abdul Rafeq, bin Saleman, Hari Krishna Chilukoti, Gota Kikugawa, Taku Ohara

1st Asian Conference on Thermal Sciences　2017/03/30
Thermal energy transport over the solvent interface of self-assembled monolayers with different fluorination International-presentation

Gota Kikugawa, Mitsuru Nemoto, Taku Ohara

1st Asian Conference on Thermal Sciences　2017/03/29
Molecular dynamics mechanism of heat conduction in liquid mixtures International-presentation

Yingping Fang, Gota Kikugawa, Hiroki Matsubara, Takeshi Bessho, Seiji Yamashita, Taku Ohara

6th International Symposium on Micro and Nano Technology　2017/03/20
Molecular dynamics mechanism to determine viscosity of thermal medium liquids International-presentation

4th International Forum on Heat Transfer　2016/11/04
Molecular mechanism for thermal boundary conductance over fluorinated SAM-solvent interfaces International-presentation

4th International Forum on Heat Transfer　2016/11/04
Thermal rectification over solid-liquid interfaces of gold (Au) contacting liquid methane (CH4) International-presentation

4th International Forum on Heat Transfer　2016/11/04
Molecular Transport Phenomena of Liquids Confined in the Nanoscopic Structures International-presentation

Thirteenth International Conference on Flow Dynamics　2016/10/10
Molecular-Scale Structure of Liquid Alkane Mixtures in the Vicinity of α-Quartz Substrate International-presentation

Thirteenth International Conference on Flow Dynamics　2016/10/10
Molecular dynamics mechanism of heat conduction in 1-butyl-3-methylimidazolium ionic liquid International-presentation

11th Asian Thermophysical Properties Conference　2016/10/03
Molecular mechanism of heat conduction in linear alcohol liquids: Effect of chain length International-presentation

11th Asian Thermophysical Properties Conference　2016/10/03
Molecular thermophysical properties toward the design of liquids and soft matters International-presentation

11th Asian Thermophysical Properties Conference　2016/10/03
Mechanism of thermal energy transfer in Nanoscale Solid-Liquid Systems International-presentation

The Sixteenth International Symposium on Advanced Fluid Information (AFI-2016)　2016/10
Molecular Dynamics Study on Thermal Transpiration Flow in Nanochannels International-presentation

The Sixteenth International Symposium on Advanced Fluid Information (AFI-2016)　2016/10
熱媒液体の粘性を決定する分子動力学機構

日本機械学会熱工学コンファレンス2016　2016/10
フッ素系SAM−溶媒界面における熱輸送特性に対するフルオロカーボン長さの影響

日本機械学会2016年度年次大会　2016/09/13
フルオロカーボン系SAMと各種溶媒の界面熱輸送と界面親和性に関する分子論的研究

第53回日本伝熱シンポジウム　2016/05/26
アルカン・アルコール液体の熱伝導率と分子スケール熱伝搬特性の関係

第53回日本伝熱シンポジウム　2016/05/25
A molecular dynamics study on molecular diffusion in liquids of water and IPA in the vicinity of solid surfaces and in liquid mixture International-presentation

First Pacific Rim Thermal Engineering Conference　2016/03/14
2成分混合単純液体の分子スケール熱伝導

日本機械学会東北支部第51期総会講演会　2016/03/11
フルオロカーボンSAM界面の熱輸送特性に関する分子動力学的研究

日本機械学会東北支部第51期総会講演会　2016/03/11
1-ブチル-3-メチルイミゾダリウム塩系イオン液体中の熱エネルギー伝搬機構に関する分子動力学シミュレーション

日本機械学会熱工学コンファレンス2015　2015/10/25
Analysis of molecular transport in the solid-liquid interface region based on the kinetic model International-presentation

12th International Conference on Flow Dynamics　2015/10
Atomistic heat path analysis of heat transfer in chain polymer liquids International-presentation

12th International Conference on Flow Dynamics　2015/10
Control of thermal transport across a solid-liquid interface by using self-assembled monolayer International-presentation

The Fifteenth International Symposium on Advanced Fluid Information　2015/10
Interfacial properties of binary n-alkane mixtures at the liquid-vapor interfaces International-presentation

12th International Conference on Flow Dynamics　2015/10
Molecular dynamics study on thermal resistance of solid-liquid interfaces International-presentation

The Fifteenth International Symposium on Advanced Fluid Information　2015/10
Molecular dynamics study on thermal transpiration flow International-presentation

The Fifteenth International Symposium on Advanced Fluid Information　2015/10
Nonequilibrium molecular dynamics approach to molecular mechanisms of thermal properties in liquid International-presentation

The 3rd International Workshops on Advances in Computational Mechanics　2015/10
非平衡分子動力学シミュレーションを活用した定圧比熱の計算

第36回日本熱物性シンポジウム　2015/10/01
自己拡散係数の有限サイズ効果に関する流体力学的解析

日本流体力学会年会2015　2015/09/28
壁面近傍のナノスケール液体における物質輸送特性

日本機械学会2015年度年次大会　2015/09/14
自己拡散係数の計算系形状効果に関する流体力学的考察

第52回日本伝熱シンポジウム　2015/06/03
A molecular dynamics analysis of water/IPA liquid displacement in the vicinity of silica interface International-presentation

Fifth International Symposium on Micro and Nano Technology　2015/05/19
Influence of computational domain shape in molecular dynamics simulations on self-diffusion coefficient of bulk liquids International-presentation

Fifth International Symposium on Micro and Nano Technology　2015/05/19
ナノスケール構造中の液体における物質拡散に関する分子動力学的研究

日本機械学会東北支部第50期総会講演会　2015/03/13
各種アルカンにおける熱伝導に関する非平衡分子動力学シミュレーション

日本機械学会東北支部第50期総会講演会　2015/03/13
分子動力学計算系におけるバルク液体の自己拡散係数に対する計算系形状の影響

日本機械学会第27回計算力学講演会　2014/11/22
分子動力学法による鎖状アルカン液体の熱伝導解析：分岐鎖の影響

日本機械学会第27回計算力学講演会　2014/11/22
バルク液体の自己拡散係数に対する計算系形状の影響

第28回分子シミュレーション討論会　2014/11/14
分子の構造の違いが分子熱輸送特性に与える影響

第28回分子シミュレーション討論会　2014/11/14
固液界面近傍におけるアルカン液体の局所的熱伝導率

日本機械学会熱工学コンファレンス2014　2014/11/09
Structure and transport properties at the liquid-vapor interfaces of binary n-alkane mixtures International-presentation

The 25th International Symposium on Transport Phenomena　2014/11
Thermal Transport in Lipid Bilayers International-presentation

Eleventh International Conference on Flow Dynamics　2014/10/10
Thermal Resistance between Nano-Structured Surfaces and Liquids International-presentation

14th International Symposium on Advanced Fluid Information　2014/10/09
アルカン気液界面の内在的構造と分子拡散に関する分子動力学的研究

日本流体力学会年会2014　2014/09/16
Lennard-Jonesおよび水バルク液体の自己拡散係数に対する計算系形状の影響

日本機械学会2014年度年次大会　2014/09/08
Investigation of Thermal Resistance and Heat Conduction at α-Quartz-Liquid Alkane Interfaces Using Nonequilibrium Molecular Dynamics Simulations International-presentation

The 15th International Heat Transfer Conference　2014/08/15
Molecular Dynamics Viewpoint on Heat Transfer Characteristics of Self-Assembled Monolayers and Polymeric Substances International-presentation

The 8th US-Japan Joint Seminar on Nanoscale Transport Phenomena　2014/07/14
バルク液体における自己拡散係数の計算系サイズおよび形状効果

第51回日本伝熱シンポジウム　2014/05/22
Surface Termination Effect on Structure of Decane Liquid in the Vicinity of Alpha-Quartz Surfaces International-presentation

International Conference on Flow Dynamics 2013　2013/11/27
Crosslinking Effect in Amorphous Polymers on Heat Transfer Characteristics International-presentation

International Conference on Flow Dynamics 2013　2013/11/26
Thermal Resistance between Nano-Structured Surfaces and Liquids International-presentation

International Conference on Flow Dynamics 2013　2013/11/26
Study of Alkane Chain Length Influence on Structure and Dynamic Properties at Intrinsic Liquid-Vapour Interfaces International-presentation

12th International Symposium on Fluid Control, Measurement and Visualization (FLUCOME2013)　2013/11/20
Thermal Transport Characteristics over the Interface of Alkanethiol SAM on a Copper Substrate and Water Solvent International-presentation

12th International Symposium on Fluid Control, Measurement and Visualization (FLUCOME2013)　2013/11/20
SiO2固体壁近傍における水およびIPAの物質輸送特性に関する分子動力学的研究

日本機械学会熱工学コンファレンス2013　2013/10/19
A Molecular Dynamics Study on Effect of Temperature on Diffusion in the Vicinity of an Alpha-Quartz Surface/Alkane Interfaces International-presentation

4th International Symposium on Micro and Nanotechnology　2013/10/09
A molecular dynamics study on mass transport properties in the vicinity of SiO2-water/IPA interfaces International-presentation

4th International Symposium on Micro and Nanotechnology　2013/10/09
Heat Conduction in Amorphous Polymers with Crosslink Formation International-presentation

4th International Symposium on Micro and Nanotechnology　2013/10/09
Molecular Dynamics Mechanism of Thermal Energy Transport in Liquid Methane Reproduced by All-Atom and United-Atom Models International-presentation

4th International Symposium on Micro and Nanotechnology　2013/10/09
架橋を有するアモルファスポリマー材料における熱輸送機構の解明

日本機械学会2013年度年次大会　2013/09/09
Intrinsic Structure and Diffusion at the Liquid-Vapor Interfaces of Alkanes by Molecular Dynamics Simulation International-presentation

ASME 2013 Summer Heat Transfer Conference　2013/07/17
Heat Transfer Characteristics over the Interface of Alkanethiolate SAM and Alkane Liquid International-presentation

ASME 2013 Summer Heat Transfer Conference　2013/07/15
Mass Transport Characteristics of Water/IPA at Silica-Liquid Interfaces International-presentation

ASME 2013 11th International Conference on Nanochannels, Microchannels and Minichannels　2013/06
アモルファスポリマー内の架橋による熱伝導特性への影響

第50回日本伝熱シンポジウム　2013/05
気液瞬時界面近傍における液体アルカンの構造

第50回日本伝熱シンポジウム　2013/05
銅基盤上のアルカンチオールSAMの構造と熱輸送特性

第50回日本伝熱シンポジウム　2013/05
Heat Effect of Cross-Linking on Heat Conduction of Amorphous Polymers International-presentation

MRS (Materials Research Society) Spring Meeting 2013　2013/04/04
Investigation of Interfacial Properties at α-Quartz/Alkane Interfaces Using Molecular Dynamics Simulations International-presentation

2nd International Conference on Advancements in Engineering and Management　2013/02
SiO2-水/IPA界面近傍における物質輸送に関する分子動力学的研究（吸着層内での分子の挙動とエネルギー状態）

第26回数値流体力学シンポジウム　2012/12
A Molecular Dynamics Study on Molecular Scale Structure and Mass Transport Properties in the Vicinity of SiO2-Water/IPA Interfaces International-presentation

3rd International Forum on Heat Transfer　2012/11
Thermal Energy Transfer in Amorphous Polyethylene with Cross-Link Formation International-presentation

2012 Rensselaer Nanotechnology Center Research Symposium　2012/11
SiO2-水/IPA界面近傍での液膜構造と物質輸送に関する分子動力学的研究

日本機械学会熱工学コンファレンス2012　2012/11
Molecular Dynamics Simulation of Liquid-Vapor Interfacial Properties of n-Alkanes International-presentation

3rd International Forum on Heat Transfer　2012/11
SiO2−水/IPA界面近傍における液膜中の構造と物質輸送に対する温度の影響

日本機械学会第4回マイクロ・ナノ工学シンポジウム　2012/10
Thermal Resistance between Nano-Structured Surfaces and Liquids International-presentation

9th International Conference on Fluid Dynamics, IFS Collaborative Research Forum (AFI/TFI-2012)　2012/09
直鎖アルカン飽和液中の熱エネルギー伝搬機構に関するAll-Atom分子動力学シミュレーション

日本機械学会2012年度年次大会　2012/09
Molecular Dynamics Study on Effect of Chain Length on Liquid-Vapor Interfacial Properties of alkanes International-presentation

9th International Conference on Fluid Dynamics　2012/09
Structure and Transport Characteristics at Liquid-Vapor Interfaces of Alkanes

第49回日本伝熱シンポジウム　2012/05
SiO2−水/IPA界面近傍における液膜中の構造と物質輸送に関する分子動力学的研究

第49回日本伝熱シンポジウム　2012/05
All-atomモデルによる各種アルカン飽和液中の熱伝導に関する分子動力学シミュレーション

第49回日本伝熱シンポジウム　2012/05
Interfacial Heat Transfer Characteristics over the Self-Assembled Monolayer and Solvent Interfaces

7th US-Japan Joint Seminar on Nanoscale Transport Phenomena - Science and Engineering -　2011/12/13
All-atomモデルによるアルカン飽和液中の熱伝導に関する分子動力学シミュレーション

第25回数値流体力学シンポジウム　2011/12
Transport Phenomena at Nano-Structured Interfaces International-presentation

The Eleventh International Symposium on Advanced Fluid Information and Transdisciplinary Fluid Integration　2011/11/10
液体メタンの熱伝導を支配する分子動力学機構

第32回日本熱物性シンポジウム　2011/11
SiO2−水／IPA界面近傍における構造と物質輸送に関する分子動力学的研究

熱工学コンファレンス　2011/10
親水性および疎水性SAMと水溶媒の界面における熱輸送特性の詳細解析

熱工学コンファレンス2011　2011/10
マグネタイト-水溶媒界面におけるイオン移動の自由エネルギー分布

第3回マイクロ・ナノ工学シンポジウム　2011/09/27
Momentum and Heat Transport in Nanoscale Lubrication of Alkane Thin Film Sheared by Self-Assembled Monolayer Surfaces International-presentation

4th International Conference on Heat Transfer and Fluid Flow in Microscale　2011/09
SiO2−水界面近傍における分子スケール構造と物質輸送に関する分子動力学的研究

第48回日本伝熱シンポジウム　2011/05
自己組織化膜修飾界面によるアルカン極薄液膜のせん断に関する分子動力学シミュレーション

第48回日本伝熱シンポジウム　2011/05
A Molecular Dynamics Study on Heat Transfer Characteristics over the Interface of Self-Assembled Monolayer and Water Solvent International-presentation

ASME/JSME 2011 8th Thermal Engineering Joint Conference　2011/03
Effect of Alkyl Chain Length on Molecular Heat Transfer Characteristics in Lipid Bilayers International-presentation

ASME/JSME 2011 8th Thermal Engineering Joint Conference　2011/03
Assesment of Different Thermostating Techniques in the Simulation of Molecular Lubrication International-presentation

Tenth International Symposium on Advanced Fluid Information and Transdisciplinary Fluid Integration　2010/11/02
Heat Transfer Characteristics at the SAM Interface of Self-Assembled Monolayer with Hydrophobic and Hydrophilic Termini and Solvent International-presentation

7th International Conference on Flow Dynamics　2010/11
Molecular Momentun Transfer Characteristics of Liquid Behaviors in Shear Flows International-presentation

7th International Conference on Flow Dynamics　2010/11
Transport Phenomena at Nano-Structured Interfaces International-presentation

IFS Collaborative Research Forum (AFI/TFI-2010)　2010/11
親水性および疎水性末端基を持つSAM−溶媒界面の熱輸送特性

日本機械学会熱工学コンファレンス2010　2010/10/31
脂質二重膜の熱輸送特性に対するアルキル鎖界面の影響

第2回マイクロ・ナノ工学シンポジウム　2010/10/15
自己組織化単分子膜を修飾した固液界面における界面熱コンダクタンスの温度依存性の分子論的研究

第2回マイクロ・ナノ工学シンポジウム　2010/10/15
せん断流中における脂質二重膜の運動量伝搬特性に関する分子動力学的研究

日本機械学会2010年度年次大会　2010/09/06
酸化物固体−溶媒界面における溶質移動に関する2次元自由エネルギー局面

日本機械学会2010年度年次大会　2010/09/06
自己組織化膜修飾が固液界面熱抵抗に与える諸影響の分子論的解析

日本機械学会2010年度年次大会　2010/09/06
脂質二重膜の熱輸送特性に対する脂質分子種の影響

日本流体力学会年会2010　2010/09
自己組織化単分子膜の水溶媒界面における熱輸送特性

日本流体力学会年会2010　2010/09
自己組織化単分子膜のための粒子配置設計支援システム

第38回可視化情報シンポジウム　2010/07/21
SAM-溶媒界面の熱輸送特性に対する親水性・疎水性の影響

第47回日本伝熱シンポジウム　2010/05/28
脂質二重膜の熱伝導特性に対する炭化水素鎖長による影響

第47回日本伝熱シンポジウム　2010/05/28
大規模粒子系の対話的可視化によるパラメータスタディ支援

情報処理学会創立50周年記念（第72回）全国大会　2010/03/09
Heat Transfer Characteristics at the SAM Interface with Water and Alkane Solvents International-presentation

Joint International Symposia on 3rd Micro & Nano Technology and Micro/Nanoscale Energy Conversion & Transport - 2010　2010/03
Effects of Intramolecular Energy Transfer on Heat Transport Characteristic in n-Alkane Liquids International-presentation

The ASME 2009 2nd Micro/Nanoscale Heat & Mass Transfer International Conference　2009/12
Molecular Dynamics Study of International Thermal Resistance of Mercapto-Alkanol Self-Assembled Monolayer and Water International-presentation

ASME 2009 2nd Micro/Nanoscale Heat & Mass Transfer　2009/12
Heat Transfer Characteristics inside the SAM layer and at the SAM interface International-presentation

6th International Conference on Flow Dynamics　2009/11
Thermal energy transfer in liquids with ordered/random structures International-presentation

6th International Conference on Flow Dynamics, Sendai, GCOE, IFS-Tsinghua University Joint Workshop　2009/11
Transport Phenomena at Nano-Structured Interfaces International-presentation

9th International Symposium on Advanced Fluid Information and Transdisciplinary Fluid Integration, Sendai　2009/11
親和性および非親和性溶媒を用いたSAM界面熱輸送特性の分子動力学解析

日本機械学会熱工学コンファレンス2009　2009/11
A molecular dynamics Study on lipid bilayers in shear flows International-presentation

2nd Asian Symposium on Computational Heat Transfer and Fluid Flow, Jeju　2009/10
Heat transfer characteristics inside the SAM layer and at the SAM interfaces with organic solvents International-presentation

2nd Asian Symposium on Computational Heat Transfer and Fluid Flow, Jeju　2009/10
SAM修飾による固液界面の界面熱抵抗低減特性

第30回日本熱物性シンポジウム　2009/10
ポリマー液体の熱伝導率に対する分子内エネルギー伝搬の寄与

第30回日本熱物性シンポジウム　2009/10
脂質二重膜の熱伝導特性に関する分子動力学解析

第30回日本熱物性シンポジウム講演論文集　2009/10
分子動力学を用いた親水性SAMと水の界面熱抵抗の解析

第1回マイクロ・ナノ工学シンポジウム　2009/10
The Effect of Different Thermostating Techniques on Friction and Dissipation in Molecular Dynamics Simulations of Confined Lubrication Films International-presentation

World Tribology Congress 2009　2009/09/10
SAM内部およびSAM界面における熱輸送特性の分子動力学的研究

日本機械学会2009年度年次大会　2009/09
コーティング液膜流れの3次元数値解析

日本機械学会2009年度年次大会　2009/09
せん断流動場における脂質二重膜の運動量輸送特性の異方性に関する分子動力学的研究

日本機械学会2009年度年次大会　2009/09
ポリマー液体の熱輸送特性に及ぼす分子内エネルギー伝搬の影響

日本機械学会2009年度年次大会　2009/09
固体表面近傍の水中における物質輸送特性

日本機械学会2009年度年次大会　2009/09
せん断流中における脂質二重膜の運動量伝搬特性

第46回日本伝熱シンポジウム　2009/05
マグネタイト−水界面における溶出分子の物質輸送特性

第46回日本伝熱シンポジウム　2009/05
A molecular dynamics study on heat transfer characteristics in lipid membranes International-presentation

The Eighth International Symposium on Advanced Fluid Information and Transdisciplinary Fluid Integration　2008/12
Interfacial heat transfer characteristics at the interface of self-assembled monolayers and organic solvent International-presentation

The Eighth International Symposium on Advanced Fluid Information and Transdisciplinary Fluid Integration　2008/12
Point sprite-based visualization of large-scale particle systems International-presentation

The Eighth International Symposium on Advanced Fluid Information and Transdisciplinary Fluid Integration　2008/12
Molecyular dynamics study on lipid-bilayer membranes in shear flow International-presentation

The Seventh JSME-KSME Thermal and Fluids Engineering Conference　2008/10
Thermal boundary resistance at the interface of self-assembled monolayers International-presentation

The Seventh JSME-KSME Thermal and Fluids Engineering Conference　2008/10
A molecular dynamics study on heat conduction characteristics in lipid bilayer International-presentation

The Second International Forum on Heat Transfer　2008/09
A molecular dynamics study on the heat transfer characteristics at a SAM-solvent interface International-presentation

The Second International Forum on Heat Transfer　2008/09
SAM-溶媒界面における界面熱抵抗特性の分子論的研究

日本機械学会2008年度年次大会　2008/08
アルカン液体の固液界面におけるエネルギー・運動量伝搬特性

日本機械学会2008年度年次大会　2008/08
せん断流中における脂質二重膜の分子動力学的研究

日本機械学会2008年度年次大会　2008/08
数万オーダ粒子系のイメージベース可視化

第36回可視化情報シンポジウム　2008/07
SAM膜−溶媒界面における熱輸送特性の分子動力学解析

第45回日本伝熱シンポジウム　2008/05
脂質二重膜界面における熱輸送特性

第45回日本伝熱シンポジウム　2008/05
アルカンチオールSAM膜界面の構造と熱輸送特性のMD解析

川口暢, 小原拓, 鳥越栄一, 萩原康正, 松本洋一郎

熱工学コンファレンス2007　2007/11
Microscopic structure of liquid-vapor interface of water and L-J liquid studied by molecular dynamics simulations International-presentation

Shu Takagi, Yoichiro Matsumoto

The 4th International Conference on Flow Dynamics　2007/09
A molecular dynamics study on the local structure of liquid-vapor interface of water and L-J fluid International-presentation

Shu Takagi, Yoichiro Matsumoto

2007 ASME-JSME Thermal Engineering Summer Heat Conference　2007/07
気液界面における水分子およびL-J流体の微視的構造とダイナミクス

高木周, 松本洋一郎, 小原拓

第44回日本伝熱シンポジウム　2007/05
MDGRAPE-3システムを用いた大規模タンパク質MDシミュレーションの性能評価

米澤康滋, 中村春木, 神谷成敏, 泰地真弘人, 姫野龍太郎

2006年理研シンポジウムスーパーコンピュータの最新動向　2007/03

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Research Projects 12

量子・古典ハイブリッド計算によるソフトマテリアル研究開発デジタルツインの創成

小林広明, 撫佐昭裕, 阿部圭晃, 佐藤雅之, 小松一彦, 菊川豪太

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

2024/04/01 - 2028/03/31
Meta-phononics of disordered solid system including mass transport

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (S)

Institution: The University of Tokyo

2022/04/27 - 2027/03/31
Conservation laws in microscopic wetting: from equilbrium systems to nonequilibrium systems

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (B)

Institution: Osaka University

2022/04/01 - 2026/03/31
Relation between molecular-scale characters and heat conduction characteristics/interface affinity on the surface modified by organic molecules

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (C)

Institution: Tohoku University

2022/04/01 - 2025/03/31
Quantum-Annealing Assisted Innovative Material Informatics Infrastructure

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (A)

Institution: Tohoku University

2019/04/01 - 2023/03/31
Molecular-Scale Mechanism on Interface Affinity Realized on Organic Surface Materials

KIKUGAWA Gota

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (C)

Institution: Tohoku University

2019/04/01 - 2022/03/31

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In this study, we aim at establishing a methodology for quantitative evaluation of interfacial affinity on the self-assembled monolayer (SAM), which represent a soft characteristic. We also clarify the mechanism of interfacial affinity originating from the molecular-scale structure and chemical properties. In particular, we analyze the droplet contact state on a microscopic scale using molecular dynamics simulations; not only the contact angle, which is a commonly used manifestation of affinity, but also detailed interfacial interaction energy and a stress tensor field on the control surface are investigated.
A Molecular Dynamics Study on Interface Affinity of Organic Molecular Film with A Novel Functionality

Kikugawa Gota

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (C)

Institution: Tohoku University

2016/04/01 - 2019/03/31

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In this study, we aimed to quantitatively evaluate interface affinity between self-assembled monolayers (SAMs), which is an important example of soft material interfaces, and solvent. The underlying mechanism governing interface affinity was investigated from the microscopic viewpoint, which means that influence of the molecular scale structure of SAM and chemical characters of organic materials on interface affinity were clarified. Molecular dynamics (MD) simulations were performed to reproduce the wetting behavior of solvent droplet with various SAM terminals and solvents. The MD simulation results were compared with available experimental data, and the deviation was discussed with the theoretical model for wetting on SAMs.
A Molecular Dynamics Study on Transport Properties over Organic Molecular Thin Films Having Self-Assembling Capability

KIKUGAWA Gota

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (C)

Institution: Tohoku University

2013/04/01 - 2016/03/31

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In this study, we aimed to investigate thermal transfer mechanism over self-assembled monolayers (SAMs) and propose the designing objective for developing novel surface modification materials from the microscopic viewpoint. Molecular dynamics (MD) simulations promoted to explore the possible combinations of a solid substrate and SAM molecules when the SAM modification technique is applied to industrial and engineering devices. We elucidated the heat transfer efficiency over the interfaces of various SAMs and solvent species. These studies suggest that whether the SAM modification should be utilized to improve the interfacial thermal energy transfer is actually depending on the combinations of solvent and substrate species to be applied.
A hybrid extended ensemble simulation study on the folding process of proteins

YONEZAWA Yasushige, KIKUGAWA Gouta, FUJISAWA Masao, YOSHIDA Hisashi, TACHIBANA Hideki, AKASAKA Kazuyuki

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (C)

Institution: Kinki University

2012/04/01 - 2015/03/31

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We have applied our extended ensemble simulation, MCMD-METAD hybrid method to the several typical issues of protein simulations. Our method has a remarkable advantages against old similar methods, providing clear convergence property. We implemented the method to our molecular dynamics simulation program. Moreover, we then developed a novel long-range potential which significantly accelerates simulations. We implemented it to our simulation program, evaluating properties of several bio-systems. As a results, we found that the search ability of taboo like method, such as METAD, is strongly depend on the pre-determined reaction coordinate. This suggests the good reaction coordinate determination is of paramount importance for protein simulation studies.
A Molecular Dynamics Study on contributing factors to Heat and MassTransfer over the SAM Interface

KIKUGAWA Gota

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

2011 - 2012

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In this study, molecular dynamics (MD) simulations of the interface between self-assembled monolayers (SAMs) on the metal surface and solvents were performed in order to investigate heat transfer characteristics at the interface. By using nonequilibrium MD (NEMD) techniques, in which a temperature gradient across the interface was imposed, the contributing factors to interfacial thermal transport properties over the substrate-SAM-solvent interface were evaluated. As a result, it was found that thermal boundary resistance at the SAM-water interface is strongly influenced by the terminal groups of SAM. The effect of adsorption structure of SAM on thermal boundary resistance was also elucidated.
A Molecular Dynamics Study on Heat and Mass Transfer over the HighlyFunctionalized SAM Interface

KIKUGAWA Gota

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

2008 - 2009

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In this study, molecular dynamics (MD) simulations of the interface between self-assembled monolayers (SAMs) and solvents were performed in order to investigate heat and mass transport characteristics at the interface. By using nonequilibrium MD (NEMD) techniques, in which a temperature gradient across the interface was imposed, thermal boundary resistance (TBR) at the SAM-solvent interface was evaluated. As a result, it was found that the TBR at the SAM-toluene interface is much smaller than that at the bare gold-toluene interface. We also analyzed the microscopic mechanisms of this reduction of the TBR by the SAM modification in more detail.
Study of heat and mass transfer in liquid films and at solid-liquid interfaces oriented toward nanoscale thermofluid systems

OHARA Taku, KIKUGAWA Gota

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (C)

Institution: Tohoku University

2006 - 2008

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Works 8

熱遷移流に対する分子動力学解析

2015 - 2017
熱遷移流に対する分子動力学解析

2015 - 2017
自己組織化単分子膜を利用した固液界面熱輸送の制御

2015 - 2016
自己組織化単分子膜を利用した固液界面熱輸送の制御

2015 - 2016
高発熱密度素子冷却のための界面修飾分子膜による熱輸送促進の研究

2012 - 2013
高発熱密度素子冷却のための界面修飾分子膜による熱輸送促進の研究

2012 - 2013
架橋構造を有するポリマー材料内部の熱輸送機構の解明

2012 -
架橋構造を有するポリマー材料内部の熱輸送機構の解明

2012 -

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Other 4

自己組織化単分子膜を利用した固液界面熱輸送の制御

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分子動力学シミュレーションを用いて，自己組織化単分子膜を利用した固液界面熱輸送の制御を目指す．
熱遷移流に対する分子動力学解析

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分子動力学シミュレーションを用いて熱遷移流の詳細な構造を明らかにする．
架橋構造を有するポリマー材料内部の熱輸送機構の解明

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架橋形成に伴うポリマー素材の熱輸送特性の変化を分子動力学法を利用してミクロスケールから解明する．
高発熱密度素子冷却のための界面修飾分子膜による熱輸送促進の研究

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分子シミュレーションを用いて、固体表面上に修飾された各種有機分子膜と各種熱媒との界面における熱輸送特性を明らかにし、熱輸送促進効果を検討する。