MOLECULAR MODEL CREATION METHOD FOR ENHANCING REPRODUCIBILITY BETWEEN MODELS IN MOLECULAR MODEL OF CROSSLINKED RUBBER, AND DEVICE FOR EXECUTING THE METHOD

摘要

PROBLEM TO BE SOLVED: To suppress generation of variations of physical properties between a plurality of molecular models of crosslinked rubber generated with same procedure and thereby to reduce calculation amount of molecule kinetics calculation for creating the molecular model.;SOLUTION: The method includes a step for generating crosslinking agent particles in a prescribed coordinate, a step for generating polymer particles between a prescribed pair of generated crosslinking agent particles, a step for generating a prescribed chemical bond between crosslinking agent particles and polymer particles, and polymer particles existing in a prescribed bond distance range from each of them, and a step for creating a molecular model by equilibration under prescribed pressure and temperature in a structure model obtained in the step for generating the chemical bond.;SELECTED DRAWING: Figure 2;COPYRIGHT: (C)2018,JPO&INPIT