Time-series prediction of molecular trajectories using generative AI for estimating molecular properties

Shota Tanaka, Kunio Fujiwara, Masahiko Shibahara

Proceedings of The 34th International Symposium on Transport Phenomena (ISTP34)　2024/10　Research paper (international conference proceedings)

Decomposition and determination of thermal conductivity of MOFs with fluid molecules via equilibrium molecular dynamics

Hideaki Ito, Kunio Fujiwara, Masahiko Shibahara

International Journal of Heat and Mass Transfer　Vol. 228　p. 125676-125676　2024/08　Research paper (scientific journal)

Molecular dynamics study of the distribution of local thermal resistances at a nanostructured solid–liquid interface

Yuri OKI, Kunio FUJIWARA, Masahiko SHIBAHARA

Journal of Thermal Science and Technology　Vol. 19　No. 1　p. 24-00019　2024/06　Research paper (scientific journal)

Thermal Transport across Liquid–Solid Interface with a Single-Atomic Structure Based on the Radial Density Depletion Length at a Surface Solid Atom

Yuki Motokawa, Kunio Fujiwara, Masahiko Shibahara

The Journal of Physical Chemistry C　2024/05/14　Research paper (scientific journal)

Microscopic properties of forces from ice solidification interface acting on silica surfaces

S. Uchida, K. Fujiwara, M. Shibahara

Physical Chemistry Chemical Physics　2023/10　Research paper (scientific journal)

Molecular dynamics study on the distribution of local thermal resistance at a nanostructured solid-liquid interface

Y. Oki, K. Fujiwara, M. Shibahara

Proceedings of The 33th International Symposium on Transport Phenomena　2023/09　Research paper (international conference proceedings)

Molecular dynamics study on thermal transport property of MOF with fluid molecules

H. Ito, K. Fujiwara, M. Shibahara

Proceedings of The 33th International Symposium on Transport Phenomena　2023/09　Research paper (international conference proceedings)

Molecular Dynamics Studies on Microscopic Properties of Forces from Ice Solidification Interface Acting on Silica Surfaces

S. Uchida, K. Fujiwara, M. Shibahara

Proceedings of the 17th International Heat Transfer Conference　2023/08　Research paper (international conference proceedings)

Interfacial thermal resistance calculations for weak solid–liquid atom interactions using equilibrium molecular dynamics

Xingyu Zhang, Kunio Fujiwara, Masahiko Shibahara

Molecular Simulation　Vol. 49　No. 9　p. 954-965　2023/04　Research paper (scientific journal)

Thermal transport property at a solid-liquid interface with atomic structures: step, cluster, vacancy, and adatom

K. Fujiwara, M. Shibahara

Proceedings of 8th Thermal and Fluids Engineering Conference　2023/03　Research paper (international conference proceedings)

Molecular dynamics simulation of energy transfer in reaction process near supported nanoparticle catalyst

Yusaku FUJII, Kunio FUJIWARA, Shohji TSUSHIMA, Masahiko SHIBAHARA

Journal of Thermal Science and Technology　Vol. 18　No. 1　p. No.22-00384-00384　2023/03　Research paper (scientific journal)

A spectral analysis of relationships between overall and local thermal transport across nanostructured solid-liquid interfaces

K. Fujiwara, M. Shibahara

Proceedings of 7th Thermal and Fluids Engineering Conference　2022/05　Research paper (international conference proceedings)

Calculation of interfacial thermal resistance in equilibrium and non-equilibrium conditions by using molecular dynamics simulations

Xingyu Zhang, K. Fujiwara, M. Shibahara

Proceedings of 7th Thermal and Fluids Engineering Conference　2022/05　Research paper (international conference proceedings)

Thermal transport mechanism at a solid-liquid interface based on the heat flux detected at a subatomic spatial resolution

K. Fujiwara, M. Shibahara

Physical Review E　Vol. 105　No. 3　2022/03　Research paper (scientific journal)

Spectral analysis on effects of solid surface structures on mechanism of local heat transport across silicon-water interface, Proceedings of Second Asian Conference on Thermal Sciences

K. Nishi, K. Fujiwara, M. Shibahara

Proceedings of Second Asian Conference on Thermal Sciences　2021/10　Research paper (international conference proceedings)

Effects of temperature on H2O molecules’ layer between ice and silica surface using molecular dynamics simulation, Proceedings of Second Asian Conference on Thermal Sciences

Proceedings of Second Asian Conference on Thermal Sciences　2021/10　Research paper (international conference proceedings)

A molecular dynamics study on thermal transport property at solid-liquid interface based on heat flux structure at single-atom scale,

K. Fujiwara, M. Shibahara

Proceedings of Second Asian Conference on Thermal Sciences　2021/10　Research paper (international conference proceedings)

Effect of atomic-scale structures on thermal transport across solid-liquid interface: A molecular dynamics study

K. Fujiwara, M. Shibahara

Proceedings of The 8th Asian Symposium on Computational Heat Transfer and Fluid Flow　Vol. ASCHT2021-154　2021/09　Research paper (international conference proceedings)

Interfacial Thermal Resistance Calculation by Molecular Dynamics Simulation under Equilibrium Condition

Xingyu Zhang, K. Fujiwara, M. Shibahara

Proceedings of The 8th Asian Symposium on Computational Heat Transfer and Fluid Flow　Vol. ASCHT2021-296,　2021/09　Research paper (international conference proceedings)

Molecular dynamics study on interaction between wall surface and solidification interface of water molecules

S. Uhida, K. Fujiwara, M. Shibahara

Proceedings of International Symposium on Advances in Computational Heat Transfer　Vol. CHT-21-219　2021/08　Research paper (international conference proceedings)

Spectral analysis on heat transfer between liquid and structured surface based on molecular dynamics

K. Fujiwara, S. Nakata, M. Shibahara

Proceedings of International Symposium on Advances in Computational Heat Transfer　Vol. CHT-21-127　2021/08　Research paper (international conference proceedings)

Structure of the Water Molecule Layer between Ice and Amorphous/Crystalline Surfaces Based on Molecular Dynamics Simulations

S. Uchida, K. Fujiwara, M. Shibahara

The Journal of Physical Chemistry B　Vol. 125　p. 9601-9609　2021/08

Molecular dynamics study on particle pushing and engulfment by a solidification front

K. Fujiwara, T. Miyamoto, S. Uchida, M. Shibahara

Proceedings of The 31th International Symposium on Transport Phenomena (ISTP31)　2020/10　Research paper (international conference proceedings)

Molecular Dynamics Study of Interactions between the Water/ice Interface and a Nanoparticle in the Vicinity of a Solid Surface

Shota Uchida, Kunio Fujiwara, Masahiko Shibahara

NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING　Vol. 24　p. 53-65　2020/05　Research paper (scientific journal)

Molecular Dynamics Study on Cooling and Crystallization of Water Droplets on Solid Surfaces with Various Wettability

Tsutsumi Yuuta, Ueki Yoshitaka, Fujiwara Kunio, Matsumoto Ryosuke, Shibahara Masahiko

The Proceedings of the Thermal Engineering Conference　Vol. 2020　No. 0　p. 98-98　2020

Molecular dynamics simulation on effects of nanostructure on interfacial thermal resistance during condensation

Akito FUJII, Kunio FUJIWARA, Yoshitaka UEKI, Masahiko SHIBAHARA

Journal of Thermal Science and Technology　Vol. 15　2020　Research paper (scientific journal)

Thermal conductivity of nanofluids: A comparison of EMD and NEMD calculations

K. Fujiwara, M. Daimo, Y. Ueki, T. Ohara, M. Shibahara

International Journal of Heat and Mass Transfer　Vol. 144　p. 118695-118695　2019/12　Research paper (scientific journal)

Directional heat flux in a liquid-solid interfacial region based on molecular dynamics

K. Fujiwara, M. Shibahara

Proceedings of The 7th Asian Symposium on Computational Heat Transfer and Fluid Flow(ASCHT)　2019/09　Research paper (international conference proceedings)

Interpretation of local mass transport in evaporation process in a slit-like pore based on molecular energy transport mechanism

4th Thermal and fluids engineering conference(TFEC2019)　2019/04

Molecular dynamics study on interaction between solidification interface and nanoparticle

2019　Research paper (international conference proceedings)

Molecular dynamics simulation on effects of nanostructure on interfacial thermal resistance during condensation

A. Fujii, M. Shibahara, K. Fujiwara, Y. Ueki

Proceedings of The 7th Asian Symposium on Computational Heat Transfer and Fluid Flow(ASCHT)　2019　Research paper (international conference proceedings)

Molecular dynamics study on time resolved interfacial thermal resistance of nanostructured surface during condensation

2019　Research paper (international conference proceedings)

Atomic-scale thermal manipulation with adsorbed atoms on a solid surface at a liquid-solid interface

K. Fujiwara, M. Shibahara

Scientific Reports　Vol. 9　2019　Research paper (scientific journal)

Detection of heat flux at single-atoms scale in a liquid-solid interfacial region based on classical molecular dynamics

K. Fujiwara, M. Shibahara

Applied Physics Letters　Vol. 114　2019　Research paper (scientific journal)

Molecular dynamics study on effects of structure on nucleation of water droplets

K. Matsui, K. Fujiwara, Y. Ueki, M. Shibahara

Proceedings of the 16th International Heat Transfer Conference(IHTC-16)　2018/08　Research paper (international conference proceedings)

Local mass and energy transports in evaporation processes from a vapor-liquid interface in a slit pore based on molecular dynamics

K. Fujiwara, M. Shibahara

AIP Advances　Vol. 8　No. 2　2018/02/01　Research paper (scientific journal)

Molecular dynamics study on effects of nanostructured surfaces on heterogeneous nucleation of liquid droplets

UNO Genki, FUJIWARA Kunio, UEKI Yoshitaka, SHIBAHARA Masahiko

Transactions of the JSME (in Japanese)　Vol. 84　No. 858　p. 17-00409-17-00409　2018　Research paper (scientific journal)

Local energy transport in evaporation processes of the liquid in a slit pore based on the molecular dynamics method

K. Fujiwara, M. Shibahara

Proceedings of the 9th JSME-KSME Thermal and Fluids Engineering Conference　2017/10　Research paper (international conference proceedings)

A Molecular Dynamics Study on Effects of Solidification Phenomena on Water Molecules in the Vicinity of a Solid Surface

K. Fujiwara, S. Sasaki, M. Shibahara

Vol. 25　No. 1　2017　Research paper (scientific journal)

A Molecular Dynamics Study on Wetting Phenomena at a Solid Surface with a Nanometer-Scale Slit Pore

Kunio Fujiwara, Masahiko Shibahara

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY　Vol. 15　No. 4　p. 3143-3146　2015/04　Research paper (scientific journal)

Local pressure components and interfacial tensions of a liquid film in the vicinity of a solid surface with a nanometer-scale slit pore obtained by the perturbative method

K. Fujiwara, M. Shibahara

JOURNAL OF CHEMICAL PHYSICS　Vol. 142　No. 9　2015/03　Research paper (scientific journal)

Investigation of dominant factors on state of a liquid film on a solid surface by the molecular dynamics method

S. Sasaki, K. Fujiwara, M. Shibahara

Proceedings of The 5th International Symposium on Micro and Nano Technology(ISMNT)　2015　Research paper (international conference proceedings)

A molecular dynamics study on local pressure components of a Lennard-Jones liquid film in the vicinity of a solid surface with a slit pore

K. Fujiwara, M. Shibahara

Proceedings of The 5th Asian Symposium on Computational Heat Transfer and Fluid Flow(ASCHT)　2015　Research paper (international conference proceedings)

Local pressure components and interfacial tension at a liquid-solid interface obtained by the perturbative method in the Lennard-Jones system

K. Fujiwara, M. Shibahara

JOURNAL OF CHEMICAL PHYSICS　Vol. 141　No. 3　2014/07　Research paper (scientific journal)

A molecular dynamics simulation on the mechanical balance of the force applied to a thin liquid film on a nanometer-scale slit pore

K. Nakahashi, K. Fujiwara, M. Shibahara

The 24th International Symposium on Transport Phenomena(ISTP)　2013　Research paper (international conference proceedings)

Effects of the local state of liquid molecules on wetting phenomena at a solid surface with a nanometer-scale slit pore

K. Nakahashi, K. Fujiwara, M. Shibahara

Proceedings of The 4th Asian Symposium on Computational Heat Transfer and Fluid Flow(ASCHT)　2013　Research paper (international conference proceedings)

A molecular dynamics study on wetting phenomena at a solid surface with a nanometer-scale slit pore

K. Fujiwara, M. Shibahara

Proceedings of The 4th International Symposium on Micro and Nano Technology(ISMNT)　2013　Research paper (international conference proceedings)

A molecular dynamics study on wetting phenomena at a solid surface with a nanometer-scale slit pore

K. Fujiwara, M. Shibahara

Nanoscale and Microscale Thermophysical Engineering　Vol. 17　2013　Research paper (scientific journal)

A molecular dynamics study on the wetting phenomena at a soild surface with a nanometer scale slit pore

K. Fujiwara, M. Shibahara

Proceedings of The 3rd Asian Symposium on Computational Heat Transfer and Fluid Flow(ASCHT)　2011　Research paper (international conference proceedings)