Reverse non-equilibrium molecular dynamics simulations of a melt of Kremer-Grest type model under fast shear
Soft Condensed Matter
2024-07-25 v1
Abstract
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.
Keywords
Cite
@article{arxiv.2407.17031,
title = {Reverse non-equilibrium molecular dynamics simulations of a melt of Kremer-Grest type model under fast shear},
author = {Tatsuma Oishi and Yusuke Koide and Takato Ishida and Takashi Uneyama and Yuichi Masubuchi and Florian Müller-Plathe},
journal= {arXiv preprint arXiv:2407.17031},
year = {2024}
}