Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear

T Oishi and Y Koide and T Ishida and T Uneyama and Y Masubuchi and F Müller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20, 9666-9672 (2024).

DOI: 10.1021/acs.jctc.4c01007

Although the reverse nonequilibrium 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.

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