Coarse grained molecular dynamics simulation method for polymer materials

摘要

PROBLEM TO BE SOLVED: To accurately compare physical amounts following to deformation of a plurality of kinds of polymeric material models.;SOLUTION: There is provided a method for comparing performances of a plurality of kinds of polymeric materials including first and second polymeric materials, using a computer. The simulation method includes: a step S3 for calculating by the computer, structural relaxation of each of the first and second polymeric material models; and a step S4 for deforming each of the first and second polymeric material models after structural relaxation and calculating physical amounts of the first and second polymeric material models following to the deformation. The step S3 for calculating structural relaxation is executed under a condition in which pressure and temperature are equal, in the first and second polymeric material models.;SELECTED DRAWING: Figure 3;COPYRIGHT: (C)2019,JPO&INPIT