arXiv subjects

Tatsuma Oishi

Publications and source records attributed to Tatsuma Oishi.

3 recordsLinked to original sources

arXiv2024

Reverse non-equilibrium molecular dynamics simulations of a melt of Kremer-Grest type model under fast shear

Although the reverse non-equilibrium molecular dynamics (RNEMD) simulation method has been widely employed, the range of applicability is yet to be discussed. In this study, for the first time, we systematically examine the method against an unentangled melt of the Kremer-Grest type chain. The simulation results indicate that as the shear rate increases, the temperature and density become inhomogeneous. However, the average viscosity remains consistent with the results obtained using the SLLOD method under homogeneous temperature and density. We also confirm that the temperature-density inhomogeneity does not significantly affect polymer conformation.

cond-mat.soft↗

arXiv2023

Effects of attractive inter-particle interaction on cross-transport coefficient between mass and heat in binary fluids

In some binary fluids, mass transport is observed under a temperature gradient. This phenomenon is called the Soret effect. In this study, we discuss the influence of inter-particle interaction. We considered equimolar binary Lennard-Jones fluids with a mass contrast, whereas the interaction was common for all the particle pairs with various cut-off lengths. We performed molecular dynamics simulations of such fluids under equilibrium to obtain the cross-transport coefficients L1q between the fluxes of mass and heat. The simulation revealed that this quantity strongly depends on the cut-off length. Further, we decomposed the heat flux into kinetic and potential contributions and calculated the cross-correlations between decomposed fluxes and the mass flux. The result indicates that the potential contribution dominates L1q, implying that the Soret coefficient is altered by the inter-particle interaction.

cond-mat.stat-mech↗

arXiv2022

Stress Tensor of Single Rigid Dumbbell by Virtual Work Method

We derive the stress tensor of a rigid dumbbell by using the virtual work method. In the virtual work method, we virtually apply a small deformation to the system, and relate the change of the energy to the work done by the stress tensor. A rigid dumbbell consists of two particles connected by a rigid bond of which length is constant (the rigid constraint). The energy of the rigid dumbbell consists only on the kinetic energy. Also, only the deformations which do not violate the rigid constraint are allowed. Thus we need the dynamic equations which is consistent with the rigid constraint to apply the virtual deformation. We rewrite the dynamic equations for the underdamped SLLOD-type dynamic equations into the forms which are consistent with the rigid constraint. Then we apply the virtual deformation to a rigid dumbbell based on the obtained dynamic equations. We derive the stress tensor for the rigid dumbbell model from the change of the kinetic energy. Finally, we take the overdamped limit and derive the stress tensor and the dynamic equation for the overdamped rigid dumbbell. We show that the Green-Kubo type linear response formula can be reproduced by combining the stress tensor and the dynamic equation at the overdamped limit.

cond-mat.soft↗