Tamio Ikeshoji

TL;DR: In this paper, a new algorithm for non-equilibrium molecular dynamics, where a temperature gradient is established in a system with periodic boundary conditions, is presented, and the instantaneous local energy flux for a 128-particle Lennard-Jones system in liquid is found to be in good agreement with the macroscopic theory of heat conduction at stationary state, except in and near the hot and cold regions.

TL;DR: It was found that gold nanoparticles over a wide size range, 3-14 nm, undergo a structural transformation from icosahedral to decahedral morphology just below the melting points, and it was clarified that the formation of bulk crystalline structures from the deca Cathedral morphology requires the melt-freeze process due to an insurmountable high free-energy barrier.

TL;DR: In this paper, a non-equilibrium molecular dynamics algorithm for heat conduction is used to compute the thermal conductivity, thermal diffusion factor, and heat of transfer in binary Lennard-Jones mixtures.

TL;DR: It is suggested that adsorbed formate (HCOOads) is a reactive intermediate in the main pathway and its decomposition to CO2 is the rate-determining step (rds).

TL;DR: A first principles study of a hydrated electron in water at ordinary and supercritical conditions is presented and it is predicted that the electron localizes in preexisting cavities in a more isotropic way.