Details of the Researcher

PHOTO

Surblys Donatas
Section
Institute of Fluid Science
Job title
Associate Professor
Degree

  • Doctor of Philosophy in Engineering (Osaka University)

Professional Memberships 2

  • 日本伝熱学会

  • THE JAPAN SOCIETY OF FLUID MECHANICS

Research Areas 1

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

Awards 2

  1. 日本伝熱学会賞 登鯉賞

    2024/06　日本伝熱学会賞

  2. 日本伝熱学会賞 学術賞

    2020/06　日本伝熱学会

Papers 47

  1. Exact formula and spectral decomposition of the heat flux in molecular dynamics for arbitrary many-body potentials

    Markos Poulos, Donatas Surblys, Konstantinos Termentzidis

    Physical Review B　2026/01/12

    DOI： 10.1103/mtkk-kyyy 　

  2. Thermal conductivity of sugar alcohols: A molecular dynamics insight

    Shukai Cheng, Donatas Surblys, Taku Ohara

    International Journal of Heat and Mass Transfer　2026/01

    DOI： 10.1016/j.ijheatmasstransfer.2025.127709 　

  3. Enhancement of thermal transport via electrostatic surface modification by ionic organic additives under electric fields: A molecular dynamics study

    Haiyi Sun, Donatas Surblys, Taku Ohara

    Applied Thermal Engineering　2025/09

    DOI： 10.1016/j.applthermaleng.2025.126803 　

  4. Evaluation of interfacial affinity between surface-modified metal oxide and solvent mixture using molecular dynamics simulations

    Yuto Sato, Yoichiro Kurosawa, Takamasa Saito, Eita Shoji, Gota Kikugawa, Donatas Surblys, Atsuki Komiya, Takaaki Tomai, Masaki Kubo

    The Journal of Chemical Physics　2025/08/21

    DOI： 10.1063/5.0288662 　

  5. Interfacial Thermal Transport over Solid–Liquid Interfaces Mediated by Heterogeneous Self-Assembled Monolayers: A Molecular Dynamics Study

    Qing-Yao Luo, Donatas Surblys, Gota Kikugawa, Taku Ohara

    The Journal of Physical Chemistry B　2025/08/20

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.jpcb.5c01889 　

    ISSN： 1520-6106

    eISSN： 1520-5207

  6. Chain and End Group Effects of Self-Assembled Monolayers of Tripodal Molecules on Solid–Liquid Interfacial Thermal Resistance

    Takaki Imaizumi, Ryosuke Takehara, Donatas Surblys, Yuichiro Yamashita, Takashi Yagi, Sajisha Sanjayan, Yoshiaki Shoji, Taku Ohara, Takanori Fukushima

    Langmuir　2025/06/29

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.langmuir.5c02158 　

    ISSN： 0743-7463

    eISSN： 1520-5827

  7. Report on the Tenth U.S.-Japan Joint Seminar on Nanoscale Transport Phenomena

    Renkun Chen, Chuanhua Duan, Takuma Hori, Wei-Lun Hsu, Yongjie Hu, Takafumi Ishibe, Gota Kikugawa, Yaerim Lee, Amy Marconnet, Austin J. Minnich, Masato Ohnishi, Andrea Pickel, Junichiro Shiomi, Surblys Donatas, Ryosuke Takehara, Richard Wilson, Yoonjin Won, Mona Zebarjadi, Yangjing Zhu

    Nanoscale and Microscale Thermophysical Engineering　1-18　2024/12/21

    Publisher: Informa UK Limited

    DOI： 10.1080/15567265.2024.2439788 　

    ISSN： 1556-7265

    eISSN： 1556-7273

  8. Molecular dynamics study on phase change properties and their nano-mechanism of sugar alcohols: Melting and latent heat Peer-reviewed

    Shukai Cheng, Donatas Surblys, Taku Ohara

    International Journal of Heat and Mass Transfer　234　126104-126104　2024/12

    Publisher: Elsevier BV

    DOI： 10.1016/j.ijheatmasstransfer.2024.126104 　

    ISSN： 0017-9310

  9. Chemical heterogeneity size effects at nanoscale on interface thermal resistance of solid–liquid polymer interface via molecular dynamics simulations Peer-reviewed

    Qing-Yao Luo, Donatas Surblys, Hiroki Matsubara, Taku Ohara

    AIP Advances　14　075305　2024/07/01

    DOI： 10.1063/5.0218506 　

  10. Molecular dynamics study on the effect of surface ionization on the interfacial heat transfer between silica and water Peer-reviewed

    Haiyi Sun, Donatas Surblys, Shukai Cheng, Taku Ohara

    Applied Thermal Engineering　2024/05

    DOI： 10.1016/j.applthermaleng.2024.122762 　

  11. SPANA: Spatial decomposition analysis for cellular-scale molecular dynamics simulations. Peer-reviewed

    Isseki Yu, Takaharu Mori, Daisuke Matsuoka, Donatas Surblys, Yuji Sugita

    J. Comput. Chem.　45　(8)　498-505　2024/03

    DOI： 10.1002/jcc.27260 　

  12. A molecular dynamics study on the solid–liquid polymer interface: insight into the effect of surface roughness scale and polymer chain length on interfacial thermal resistance Peer-reviewed

    Qing-Yao Luo, Donatas Surblys, Hiroki Matsubara, Taku Ohara

    Molecular Physics　2024/02/26

    Publisher: Informa UK Limited

    DOI： 10.1080/00268976.2024.2321311 　

    ISSN： 0026-8976

    eISSN： 1362-3028

  13. Molecular dynamics simulations for interfacial structure and affinity between carboxylic acid-modified Al2O3 and polymer melts Peer-reviewed

    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

    More details Close

    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 < PS < PMMA, Wimm increased as follows: PMMA < PS < 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.

  14. Degrees of freedom of atoms in a rigid molecule for local temperature calculation in molecular dynamics simulation Peer-reviewed

    Hiroki Matsubara, Donatas Surblys, Taku Ohara

    Molecular Simulation　1-8　2023/07/17

    Publisher: Informa UK Limited

    DOI： 10.1080/08927022.2023.2232466 　

    ISSN： 0892-7022

    eISSN： 1029-0435

  15. Molecular dynamics study on the role of hydrogen bonds and interfacial heat transfer between diverse silica surfaces and organic liquids Peer-reviewed

    Haiyi Sun, Donatas Surblys, Hiroki Matsubara, Taku Ohara

    International Journal of Heat and Mass Transfer　208　14091　2023/07

    DOI： 10.1016/j.ijheatmasstransfer.2023.124091 　

  16. One-dimensional harmonic chain model of vibration-mode matching in solid-liquid interfacial thermal transport Peer-reviewed

    Hiroki Matsubara, Donatas Surblys, Taku Ohara

    Physical Review E　107　(2)　2023/02/01

    Publisher: American Physical Society (APS)

    DOI： 10.1103/physreve.107.024103 　

    ISSN： 2470-0045

    eISSN： 2470-0053

  17. Effect of surface modifier and solvent on the affinity between the surface-modified solid and organic solvent: A molecular dynamics study Peer-reviewed

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

    AIP ADVANCES　12　(10)　2022/10/10

    DOI： 10.1063/5.0119681 　

    eISSN： 2158-3226

  18. Molecular dynamics study on the thermal conductivity of a single polyethylene chain: Strain dependence and potential models’ effect Peer-reviewed

    Tsuyoshi Ito, Hiroki Matsubara, Donatas Surblys, Taku Ohara

    AIP Advances　12　(10)　105223-105223　2022/10/01

    Publisher: AIP Publishing

    DOI： 10.1063/5.0095975 　

    eISSN： 2158-3226

    More details Close

    The thermal conductivity of a single polymer chain, which is an important factor in the rational design of polymer-based thermal management materials, is strongly affected by the strain state of the chain. In the present study, using non-equilibrium molecular dynamics simulations, the thermal conductivity of a single polyethylene chain, representing a typical polymer chain, was calculated as a function of strain. To investigate the effect of different modeling of covalent bonds, the results were compared for reactive and non-reactive potential models, the AIREBO and NERD potentials, respectively. When the strain ε was as small as ε < −0.03, i.e., under slight compression, the thermal conductivity values were similar regardless of the potential model and increased with increasing strain. However, the two potential models showed qualitatively different behaviors for larger strains up to ε < 0.15: the thermal conductivity calculated by the non-reactive potential continually grows with increasing strain, whereas that by the reactive potential model is saturated. The analysis of internal stress and vibrational density of states suggested that the saturation behavior is due to the weakening of the covalent bond force as the C–C bond elongates, and thus, the result of the reactive model is likely more realistic. However, for ε > 0.1, the reactive potential also produced unphysical results due to the effect of the switching function, describing the formation and breaking of covalent bonds. The present results indicate that careful selection of the potential model and deformation range is necessary when investigating the properties of polymers under tensile strain.

  19. Computing the Work of Solid–Liquid Adhesion in Systems with Damped Coulomb Interactions via Molecular Dynamics: Approaches and Insights Peer-reviewed

    Donatas Surblys, Florian Müller-Plathe, Taku Ohara

    The Journal of Physical Chemistry A　126　(32)　5506-5516　2022/08/18

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.jpca.2c03934 　

    ISSN： 1089-5639

    eISSN： 1520-5215

  20. (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 　

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

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

    Journal of colloid and interface science　613　587-596　2022/05

    DOI： 10.1016/j.jcis.2022.01.037 　

    More details Close

    HYPOTHESIS: Recent advances in deep learning (DL) have enabled high level of real-time prediction of thermophysical properties of materials. On the other hand, molecular dynamics (MD) have been long used as a numerical microscope to observe detailed interfacial conditions but require separate simulations that are computationally costly. Hence, it should be possible to combine MD and DL to obtain high resolution interfacial details at a low computational cost. EXPERIMENT: We proposed a novel DL encoding-decoding convolutional neural network (CNN) coupled with MD to realize the mapping from micro solid-liquid interface geometry to molecular temperature and density distribution of liquid containing surfactant. A multi-nanoscale optimization scheme was further proposed to reduce the uncertainty of DL prediction at the expense of local details to obtain more resilient predictors. FINDINGS: The statistical results showed that the proposed CNN had high prediction accuracy and could reproduce the heat transfer and adsorption phenomena under the influence of various factors including liquid composition, wettability, and solid surface roughness, while the computational efficiency was greatly improved. Our DL method with the support of multi-nanoscale learning strategies can achieve the fast and accurate visualization and prediction of various interfacial properties of liquid and assist for interfacial material design.

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

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

    Journal of Molecular Liquids　349　2022/03/01

    DOI： 10.1016/j.molliq.2022.118489 　

    ISSN： 0167-7322

  23. Molecular dynamics study on vibration-mode matching in surfactant-mediated thermal transport at solid-liquid interfaces Peer-reviewed

    Hiroki Matsubara, Donatas Surblys, Yunhao Bao, Taku Ohara

    JOURNAL OF MOLECULAR LIQUIDS　347　2022/02

    DOI： 10.1016/j.molliq.2021.118363 　

    ISSN： 0167-7322

    eISSN： 1873-3166

  24. 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

  25. 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 　

  26. Water on hydroxylated silica surfaces: Work of adhesion, interfacial entropy, and droplet wetting Peer-reviewed

    Carlos Bistafa, Donatas Surblys, Hiroki Kusudo, Yasutaka Yamaguchi

    The Journal of Chemical Physics　155　(6)　064703-064703　2021/08/14

    Publisher: AIP Publishing

    DOI： 10.1063/5.0056718 　

    ISSN： 0021-9606

    eISSN： 1089-7690

  27. A molecular dynamics study of the effect of functional groups and side chain on adsorption of alcoholic surfactant and interfacial thermal transport Peer-reviewed

    Yuting Guo, Donatas Surblys, Hiroki Matsubara, Taku Ohara

    Journal of Molecular Liquids　335　116243-116243　2021/08

    Publisher: Elsevier BV

    DOI： 10.1016/j.molliq.2021.116243 　

    ISSN： 0167-7322

  28. Evaluation of the work of adhesion at the interface between a surface-modified metal oxide and an organic solvent using molecular dynamics simulations 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

  29. Molecular Dynamics Study on the Effect of Long-Chain Surfactant Adsorption on Interfacial Heat Transfer between a Polymer Liquid and Silica Surface Peer-reviewed

    Yuting Guo, Donatas Surblys, Hiroki Matsubara, Yoshiaki Kawagoe, Taku Ohara

    The Journal of Physical Chemistry C　124　(50)　27558-27570　2020/12/17

    Publisher: American Chemical Society ({ACS})

    DOI： 10.1021/acs.jpcc.0c08940 　

    ISSN： 1932-7447

    eISSN： 1932-7455

  30. 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

  31. 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

  32. 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

  33. 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　2020/02

    DOI： 10.1016/j.ijheatmasstransfer.2019.118949 　

    ISSN： 0017-9310

    eISSN： 1879-2189

  34. Amide A band is a fingerprint for water dynamics in reverse osmosis polyamide membranes Peer-reviewed

    Donatas Surblys, Taro Yamada, Bo Thomsen, Tomonori Kawakami, Isamu Shigemoto, Jun Okabe, Takafumi Ogawa, Masahiro Kimura, Yuji Sugita, Kiyoshi Yagi

    JOURNAL OF MEMBRANE SCIENCE　596　2020/02

    DOI： 10.1016/j.memsci.2019.117705 　

    ISSN： 0376-7388

    eISSN： 1873-3123

  35. A molecular dynamics study of heat transfer over an ultra-thin liquid film with surfactant between solid surfaces Peer-reviewed

    Yuting Guo, Donatas Surblys, Yoshiaki Kawagoe, Hiroki Matsubara, Taku Ohara

    Journal of Applied Physics　126　(18)　185302　2019/11/14

    DOI： 10.1063/1.5123583 　

    ISSN： 0021-8979

    eISSN： 1089-7550

  36. 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　2019/10/10

    DOI： 10.1016/j.polymer.2019.121721 　

    ISSN： 0032-3861

  37. A molecular dynamics study on the effect of surfactant adsorption on heat transfer at a solid-liquid interface Peer-reviewed

    Yuting Guo, Donatas Surblys, Yoshiaki Kawagoe, Hiroki Matsubara, Xiao Liu, Taku Ohara

    International Journal of Heat and Mass Transfer　135　115-123　2019/06

    DOI： 10.1016/j.ijheatmasstransfer.2019.01.131 　

    ISSN： 0017-9310

  38. 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)　2019/05/14

    DOI： 10.1103/PhysRevE.99.051301 　

    ISSN： 2470-0045

    eISSN： 2470-0053

  39. Molecular dynamics investigation of surface roughness scale effect on interfacial thermal conductance at solid-liquid interfaces Peer-reviewed

    Donatas Surblys, Yoshiaki Kawagoe, Masahiko Shibahara, Taku Ohara

    The Journal of Chemical Physics　150　(11)　114705-114705　2019/03/21

    DOI： 10.1063/1.5081103 　

    ISSN： 0021-9606

    eISSN： 1089-7690

  40. Erratum: “Molecular dynamics study on thermal energy transfer in bulk polyacrylic acid” [AIP Adv. 9, 025302 (2019)] Peer-reviewed

    Yoshiaki Kawagoe, Donatas Surblys, Gota Kikugawa, Taku Ohara

    AIP Advances　9　(3)　2019/03

    DOI： 10.1063/1.5092738 　

    ISSN： 2158-3226

  41. Molecular dynamics study on thermal energy transfer in bulk polyacrylic acid Peer-reviewed

    Yoshiaki Kawagoe, Donatas Surblys, Gota Kikugawa, Taku Ohara

    AIP Advances　9　(2)　2019/02

    DOI： 10.1063/1.5080432 　

    ISSN： 2158-3226

  42. 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. International-journal Peer-reviewed

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

    The Journal of chemical physics　150　(4)　044701-044701　2019/01/28

    DOI： 10.1063/1.5053881 　

    ISSN： 0021-9606

    eISSN： 1089-7690

  43. Molecular dynamics analysis of the influence of Coulomb and van der Waals interactions on the work of adhesion at the solid-liquid interface Peer-reviewed

    Surblys, Donatas, Leroy, Frederic, Yamaguchi, Yasutaka, Mueller-Plathe, Florian

    JOURNAL OF CHEMICAL PHYSICS　148　(13)　134707　2018/04

    DOI： 10.1063/1.5019185 　

    ISSN： 0021-9606

    eISSN： 1089-7690

  44. Molecular dynamics analysis of multiphase interfaces based on in situ extraction of the pressure distribution of a liquid droplet on a solid surface Peer-reviewed

    S. Nishida, D. Surblys, Y. Yamaguchi, K. Kuroda, M. Kagawa, T. Nakajima, H. Fujimura

    JOURNAL OF CHEMICAL PHYSICS　140　(7)　074707　2014/02

    DOI： 10.1063/1.4865254 　

    ISSN： 0021-9606

    eISSN： 1089-7690

  45. Molecular dynamics analysis on wetting and interfacial properties of water-alcohol mixture droplets on a solid surface Peer-reviewed

    D. Surblys, Y. Yamaguchi, K. Kuroda, M. Kagawa, T. Nakajima, H. Fujimura

    JOURNAL OF CHEMICAL PHYSICS　140　(3)　034505　2014/01

    DOI： 10.1063/1.4861039 　

    ISSN： 0021-9606

    eISSN： 1089-7690

  46. Local viscosity change in water near a solid-liquid interface and its extraction by means of molecular rotational diffusion - A molecular dynamics study Peer-reviewed

    Satoshi Nakaoka, Donatas Surblys, Yasutaka Yamaguchi, Koji Kuroda, Tadashi Nakajima, Hideo Fujimura

    CHEMICAL PHYSICS LETTERS　591　306-311　2014/01

    DOI： 10.1016/j.cplett.2013.11.047 　

    ISSN： 0009-2614

    eISSN： 1873-4448

  47. Analysis on wetting and local dynamic properties of single water droplet on a polarized solid surface: A molecular dynamics study Peer-reviewed

    D. Surblys, Y. Yamaguchi, K. Kuroda, T. Nakajima, H. Fujimura

    JOURNAL OF CHEMICAL PHYSICS　135　(1)　014703　2011/07

    DOI： 10.1063/1.3601055 　

    ISSN： 0021-9606

    eISSN： 1089-7690

Show all ︎Show first 5

Misc. 11

  1. 静電相互作用による高熱伝導性高分子電解質交互積層膜の創成と熱界面材料としての応用

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

    化学工学会秋季大会研究発表講演要旨集(CD-ROM)　54th　2023

  2. THERMAL CONDUCTIVITY OF HIGHLY ORDERED POLY(ACRYLIC ACID) / POLYETHYLENIMINE LAYER BY LAYER THIN FILMS

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

    Thermophysical Properties (CD-ROM)　42nd　2021

    ISSN： 0911-1743

  3. Molecular dynamics study on the effect of surfactant adsorption on heat transport at solid-liquid interface

    BAO Yunhao, MATSUBARA Hiroki, KAWAGOE Yoshiaki, DONATAS Surblys, GUO Yuting, OHARA Taku

    日本伝熱シンポジウム講演論文集(CD-ROM)　57th　2020

    ISSN： 1346-1532

  4. Molecular dynamics study on the effect of surface roughness and liquid molecular length on interfacial thermal conductance at solid-liquid interface

    LI Yining, SURBLYS Donatas, 松原裕樹, 川越吉晃, GUO Yuting, 小原拓

    日本伝熱シンポジウム講演論文集(CD-ROM)　57th　2020

    ISSN： 1346-1532

  5. Molecular Dynamics Investigation of the Effect of Surfactant Adsorption on Reducing Contact Thermal Resistance between Two Solid Surfaces

    GUO Yuting, SURBLYS Donatas, 川越吉晃, 松原裕樹, 小原拓

    日本伝熱シンポジウム講演論文集(CD-ROM)　57th　2020

    ISSN： 1346-1532

  6. 界面活性剤吸着が固液界面の熱輸送に及ぼす影響に関する分子動力学的研究

    GUO Yuting, SURBLYS Donatas, 川越吉晃, 松原裕樹, LIU Xiao, 小原拓

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

    ISSN： 2433-2674

  7. MD Study on the Effect of Alcohol Additives on the Interfaces and Wetting of a Water Droplet

    SURBLYS Donatas, YAMAGUCHI Yasutaka, KURODA Koji, KAGAWA Masaru, NAKAJIMA Tadashi, FUJIMURA Hideo

    IEICE technical report. Ultrasonics　113　(167)　19-24　2013/07/29

    Publisher: The Institute of Electronics, Information and Communication Engineers

    ISSN： 0913-5685

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    Molecular dynamics simulations of single water, water-methanol or water-IPA (isopropyl-alcohol) mixture droplets on a solid surface were performed with various mixture ratios. An increase in alcohol fraction generally gave an increase in droplet wettability. Both methanol and IPA molecules showed a strong preference to gather at various interfaces, with methanol molecules also showing a strong tendency to diffuse into the droplet bulk. Specific interfacial tensions were investigated using quasi-one-dimensional simulation systems, and liquid-vapor and solid-liquid interfacial tensions were found to decrease greatly due to the presence of interfacial alcohol. Young's relation was found to hold quantitatively well for both water-methanol and water-IPA droplets.

  8. Molecular Dynamics Analysis on Microscale Wetting and Local Dynamic Properties of Water near Solid Surface

    11　1-7　2012

    Publisher: 応用物理学会

  9. Molecular Dynamics Study of the Effects of Surface Polarization on Wetting and Local Viscosity of Water Droplet on a Solid

    YAMAGUCHI Yasutaka, SURBLYS Donatas, NAKAOKA Satoshi, KURODA Koji, NAKAJIMA Tadashi, FUJIMURA Hideo

    IEICE technical report　111　(158)　43-48　2011/07/21

    Publisher: The Institute of Electronics, Information and Communication Engineers

    ISSN： 0913-5685

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    Molecular dynamics simulations of single water or water-IPA (Isopropyl-alcohol) mixture droplets on a solid surface were performed. The interaction for solid-water molecules was modeled as the combination of L-J and Coulomb potentials, and the effects of Coulomb interaction were independently investigated by appending arbitrary electric polarization as a parameter on the solid surface. The water droplet became more wettable with both upward and downward surface polarizations, and the cosine of the contact angle was roughly a linear function of the absolute value of surface dipole although the correlation was obviously different depending on the polarization direction. The mean rotational diffusion coefficient was higher near the adsorption layer on downward polarized surface while it was reduced in the vicinity of upward polarized surface. For water-IPA mixture droplet, the increase of contact angle was not linear to the IPA fraction because of the complex effects of IPA addition on vapor-liquid, solid-liquid, and three-phase interfaces.

  10. MOLECULAR ANALYSIS ON THE DYNAMIC PROPERTIES OF WATER DROPLET AT SOLID-LIQUID INTERFACE BASED ON MD SIMULATIONS Peer-reviewed

    Yasutaka Yamaguchi, Donatas Surblys, Satoshi Nakaoka, Koji Kuroda, Tadashi Nakajima, Hideo Fujimura

    PROCEEDINGS OF THE ASME/JSME 8TH THERMAL ENGINEERING JOINT CONFERENCE 2011, VOL 3　pp. AJTEC2011-44474_1-5　571-+　2011

  11. 1023 Molecular Dynamic Analysis of the Charge Effect on the Liquid Structure at the Solid-Liquid Interface

    OGAWA Kazuya, YAMAGUCHI Yasutaka, SURBLYS Donatas, KURODA Kouji, NAKAJIMA Tadashi, Ohno Kouhei, FUJIMURA Hideo

    The Computational Mechanics Conference　2009　(22)　278-279　2009/10/10

    Publisher: The Japan Society of Mechanical Engineers

    ISSN： 1348-026X

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    MD simulations of single water and IPA droplets on a solid surface were carried out in order to investigate the effects of Coulomb interaction between liquid and solid molecules in detail by virtually appending arbitrary electric charge on the solid surface. The water droplet became more wettable both on positively and negatively charged surfaces, however, the structure of the adsorption layer, appearing in the vicinity of solid surface, was clearly different. According to the distribution of molecular orientation around the adsorption layer, multiple molecular orientations seemed possible as local equilibrium states for the second molecular layer especially on a negatively charged surface.

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Books and Other Publications 1

  1. マイクロ・ナノ熱工学の進展

    マイクロ・ナノ熱工学の進展編集委員会, 丸山, 茂夫, 稲田, 孝明, 塩見, 淳一郎, 染矢, 聡, 大宮司, 啓文, 高木, 周(流体工学), 竹村, 文男, 千足, 昇平, 松田, 弘文, 宗像, 鉄雄, 山本, 淳, 内田, 健一, 小原, 拓, 嘉副, 裕, 丹下, 学, 花村, 克悟, 丸田, 薫, 山口, 康隆

    エヌ・ティー・エス　2021/05

    ISBN: 9784860437220

Presentations 32

  1. Interfacial Thermal Resistance at Solid-Liquid Interfaces with Complex Morphologies: Evaluation and Interpretation via Molecular Dynamics

    Donatas Surblys

    ELyT Workshop 2025　2025/02/20

  2. Heat Transfer at Solid-Liquid Interfaces and beyond: Insights from Molecular Dynamics

    Donatas Surblys

    Japan-China Heat Transfer Symposium 2025　2025/01/12

  3. 複雑な表面形状を有する固液界面の熱抵抗：測定手法による相違とその解釈

    SURBLYS Donatas, 山口 康隆, 小原 拓

    第45回日本熱物性シンポジウム　2024/10/28

  4. Heat Transfer at Solid-Liquid Interfaces and beyond via Molecular Dynamics: Various Insights

    Donatas Surblys

    3rd meeting of the UK Fluid Network Special Interest Group on Non-Equilibrium Molecular Dynamics　2024/06/13

  5. 複雑な表⾯形状を有する固液界⾯の熱抵抗︓平衡分⼦動 ⼒ 学系による抽出とその評価

    Surblys Donatas, 大賀 春輝, 山口 康隆, 小原 拓

    第61回 日本伝熱シンポジウム　2024/05/31

  6. Various Insights about Heat Transfer at Solid-Liquid Interfaces and beyond via Molecular Dynamics

    Donatas Surblys, Taku Ohara

    ELyT Workshop 2024　2024/03/11

  7. Using molecule dynamics to peer into heat transfer mechanism at solid-liquid interfaces and beyond

    Donatas Surblys

    Korea-Japan Joint Seminar on Heat Transfer VIII　2024/02/22

  8. A reactive molecular dynamics model with faithful thermodynamic properties for liquid ammonia

    Donatas Surblys, Yusuke Nakamura, Hiroki Matsubara, Taku Ohara

    The 33rd International Symposium on Transport Phenomena　2023/09/26

  9. Various Findings about Heat Transfer related to Solid- Liquid Interfaces via Investigation with Molecular Dynamics Invited

    Donatas Surblys, Taku Ohara

    10th US-Japan Joint Seminar on Nanoscale Transport Phenomena　2023/07/19

  10. Implications of complex surface morphology on estimating interfacial thermal conductance via molecular dynamics

    Donatas Surblys, Tengyu Li, Haruki Oga, Yasutaka Yamaguchi, Taku Ohara

    AJKFED2023　2023/07/11

  11. Robustly obtaining thermal properties of complex systems via molecular dynamics Invited

    Donatas Surblys

    Nagoya Workshop on Molecular Simulations of Soft Matters 2022　2022/11/17

  12. 分子動力学法による遮蔽クーロン相互作用を有する系での固液界面の付着仕事算出とその解釈

    Surblys Donatas, Müller-Plathe Floria, 小原 拓

    日本機械学会 熱工学コンファレンス2022　2022/10/08

  13. Estimating Interface Thermal Conductance via Molecular Dynamics regardless of Surface Morphology Invited

    Donatas Surblys, Tengyu Li, Haruki Oga, Yasutaka Yamaguchi, Taku Ohara

    The 13th Asian Thermophysical Properties Conference　2022/09/29

  14. Obtaining thermal transfer properties via molecular dynamics regardless of surface topology and molecular interaction types Invited

    Donatas Surblys

    2nd International Workshop on Molecular-Scale Fluid Mechanics and Heat Transfer　2022/06/14

  15. Obtaining heat flux via atomic stress in systems with many-body interactions and constrained dynamics

    Donatas SURBLYS, Hiroki MATSUBARA, Gota KIKUGAWA, Taku OHARA

    Second Asian Conference on Thermal Sciences　2021/10/04

  16. 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, 原 拓

    第58回 日本伝熱シンポジウム　2021/05/25

  17. Dry-surface法による遮蔽クーロン相互作用を有する系の固液界面の付着仕事算出

    Surblys Donatas, Müller-Plathe Florian, 小原 拓

    日本流体力学会 年会2020　2020/09/19

  18. Dry-surface法による遮蔽クーロン相互作用を有する界面の付着仕事算出

    Surblys Donatas, Müller-Plathe Florian, 小原 拓

    第57回 日本伝熱シンポジウム　2020/06/03

  19. APPLICABILITY OF ATOMIC STRESS TO COMPUTE HEAT FLUX IN MOLECULAR DYNAMICS International-presentation

    Donatas Surblys, Hiroki Matsubara, Gota Kikugawa, Taku Ohara

    ASCHT2019　2019/09/03

  20. ナノスケール微細構造における熱輸送特性に関する分子動力学解析

    2019/05/30

  21. ナノスケール微細構造における熱交換機構に関する分子動力学解析

    Surblys Donatas, 川越 吉晃, 芝原 正彦, 小原 拓

    第32回数値流体力学シンポジウム　2018/12/11

  22. Molecular dynamics analysis on the contribution of van der Waals and Coulomb interactions to the solid-liquid work of adhesion

    2018/09/03

  23. Investigation of reverse osmosis membranes by weight-averaged anharmonic vibrational analysis

    Surblys Donatas, Yamada Taro, Yagi Kiyoshi, Sugita Yuji

    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY　2018/03/18

  24. Vibrational Spectroscopic Analysis of Aromatic Polyamide Reverse Osmosis Membranes

    SURBLYS Donatas, YAMADA Taro, YAGI Kiyoshi, SUGITA Yuji

    分子科学討論会講演プログラム&要旨(Web)　2017/09

  25. Molecular dynamics investigation on the effect of electric polarity of a solid surface on water wettability and its solid-liquid interface

    SURBLYS Donatas, LEROY Frederic, YAMAGUCHI Yasutaka

    日本伝熱シンポジウム講演論文集(CD-ROM)　2016/05

  26. Molecular Dynamics Analysis on the Effects of Alcohol Additives on the Multi-Phase Interfaces of a Water Droplet

    SURBLYS Donatas, YAMAGUCHI Yasutaka, KURODA Koji, KAGAWA Masaru, NAKAJIMA Tadashi, FUJIMURA And Hideo

    日本伝熱シンポジウム講演論文集(CD-ROM)　2014

  27. MD Study on the Effect of Alcohol Additives on the Interfaces and Wetting of a Water Droplet

    SURBLYS Donatas, YAMAGUCHI Yasutaka, KURODA Koji, KAGAWA Masaru, NAKAJIMA Tadashi, FUJIMURA Hideo

    IEICE technical report. Ultrasonics　2013/07/29

    More details Close

    Molecular dynamics simulations of single water, water-methanol or water-IPA (isopropyl-alcohol) mixture droplets on a solid surface were performed with various mixture ratios. An increase in alcohol fraction generally gave an increase in droplet wettability. Both methanol and IPA molecules showed a strong preference to gather at various interfaces, with methanol molecules also showing a strong tendency to diffuse into the droplet bulk. Specific interfacial tensions were investigated using quasi-one-dimensional simulation systems, and liquid-vapor and solid-liquid interfacial tensions were found to decrease greatly due to the presence of interfacial alcohol. Young's relation was found to hold quantitatively well for both water-methanol and water-IPA droplets.

  28. MD Study on the Effect of Alcohol Additives on the Interfaces and Wetting of a Water Droplet

    SURBLYS Donatas, YAMAGUCHI Yasutaka, KURODA Koji, KAGAWA Masaru, NAKAJIMA Tadashi, FUJIMURA Hideo

    電子情報通信学会技術研究報告　2013/07/22

  29. MD Study on the Effects of Surface Potential and Alcohol Additives on Droplet Wetting

    SURBLYS Donatas, YAMAGUCHI Yasutaka, KURODA Koji, NAKAJIMA Tadashi, FUJIMURA Hideo

    日本伝熱シンポジウム講演論文集(CD-ROM)　2012

  30. 回転拡散と局所的粘性の相関についての分子動力学的研究

    SURBLYS Donatas, 中岡聡, 山口康隆, 黒田孝二, 中島但, 藤村秀夫

    日本伝熱シンポジウム講演論文集(CD-ROM)　2011

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    分子動力学法を用い，回転拡散係数による水の局所的粘性分布抽出の可能性について検討を行った．固気液三相系である固体壁面に接触する水や水―アルコール混合物の液滴について，壁面電荷分布の付加により正負いずれの電荷でも濡れ性が上がるが，壁面付近での液体構成分子の回転拡散係数には大きな違いが現れることが分かった．また固液系であるクエット流系でも，壁面電荷分布の正負により固体面付近で回転拡散係数が大きく異なり，これに伴いせん断抵抗も変化することが分かった．

  31. Molecular Dynamic Analysis on Wetting Behavior of Water-Alcohol Mixture on a Solid Surface

    SURBLYS Donatas, NAKAOKA Satoshi, NISHIDA Shogo, YAMAGUCHI Yasutaka, KURODA Koji, NAKAJIMA Tadashi, FUJIMURA Hideo

    数値流体力学シンポジウム講演論文集(CD-ROM)　2011

  32. Molecular Dynamics Analysis on the on the Mutual Surface Contact between Water-Alcohol Based Liquids

    Surblys Donatas, Yamaguchi Yasutaka, Ogawa Kazuya, Kuroda Koji, Nakajima Tadashi, Fujimura Hideo

    NCTAM papers, National Congress of Theoretical and Applied Mechanics, Japan　2010/06/08

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    MD simulations of Mutual Surface Contact between Water-Alcohol Based Liquids were carried out in order to investigate the effect of interface structure on the liquid-liquid contact behavior. Coulomb interactions were responsible for repulsion prior to the contact while weak van der Waals forces worked to attract films to each other for water-water collision. Van der Waals interactions were largely strengthened by addition of IPA there while Coulomb repulsive forces remained mostly unchanged because IPA molecules tend to gather at water bulk surface to create a highly polarized cover layer.

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Research Projects 4

  1. 数値計算による固液界面熱輸送特性の解析手法の確立と適用

    Surblys Donatas

    Offer Organization: 日本学術振興会

    System: 科学研究費助成事業

    Category: 基盤研究(C)

    Institution: 東北大学

    2024/04/01 - 2029/03/31

  2. Conservation Laws of Microscopic Wetting: from Equilibrium to Nonequilibrium

    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

  3. 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

  4. 数値計算による熱輸送特性の解明手法の確立

    Surblys Donatas

    Offer Organization: 日本学術振興会

    System: 科学研究費助成事業 若手研究

    Category: 若手研究

    Institution: 東北大学

    2020/04/01 - 2023/03/31

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    固体の熱の大部分は原子の振動によって伝わり，その振動を量子化したのはフォノン（音響量子）である．数値計算手法の一つである分子動力学法によってフォノン解析を行うことでその物質の熱輸送特性を明瞭に表すことができるが固体内に限定される．本研究では，分子動力学法に於いて主に固液界面に適用できる熱輸送特性の解析方法を確立させる．２つの方面から取り組む：①「熱流束スペクトル解析」はフォノン解析と同様に元来固体用の解析手法であるものの，その物理的な解釈と妥当性は未だに不明瞭であり，本研究ではそれらを明確化していく．②より物理的な意味を持った手法として熱流束の自己相関関数の周波数解析を行う．界面における熱流束相関はGreen-Kuboの関係により界面熱抵抗と関連付けられているため，固液界面の熱輸送特性には有効な方法だと思われる． ①と②の両方に関して，分子動力学ソフトではあるLAMMPSが主役的な役割を果たしながら，熱の流れを詳細に解析するに必要な機能は十分備わっていないため，本年度は水分子のような剛体でモデリングされるものでも熱の流れの観点から正しく扱えるようにLAMMPSの機能を拡張し，近い内に一般公開する予定である． ①に関しては，予定していた単原子分子から構成された簡易な系の解析を行ったものの，相関時間の長さからLAMMPSのみでの実装は困難であるため，別の後処理プログラムを作成し，詳細な解析を行った． ②に関して，必要な理論枠組みの構築を始めた．協力関係にあるグループのせん断力自己相関関数と界面摩擦係数のGreen-Kubo関係に関する知見の元，界面熱抵抗の場合，より複雑関数系になることを確認した． また，別のアップローチとして，界面自由エネルギーと界面熱抵抗に関連があることから，大阪大学とダルムスタット工科大学のグループと協力し，付着仕事算出に関する研究を行った．