GENERATION APPARATUS, GENERATION METHOD AND COMPUTER PROGRAM OF CROSSLINKED PARTICLE MODEL FOR MOLECULAR DYNAMICS CALCULATION

摘要

PROBLEM TO BE SOLVED: To provide an apparatus for generating a crosslinked particle model suitable for viscoelastic calculation.SOLUTION: A generation apparatus of a crosslinked particle model for molecular dynamics calculation comprises an initial setting unit 10 that sets a part of particles constituting a polymer particle model as a crosslinkable particle 20 and sets a first crosslinking probability T1 with respect to the crosslinkable particle 20, a reaction treatment execution unit 11 that performs molecular dynamics calculation and, when the crosslinkable particle 20 approaches a crosslinking agent particle 3 within a predetermined distance, executes reaction treatment that bonds both of them with the crosslinking probability set to the crosslinkable particle 20, a bond number calculation unit 12 that calculates the number of the bonded crosslinking agent particles 3 after the reaction treatment, and a crosslinking probability changing unit 13 that changes the crosslinking probability set to the crosslinkable particle 20. The crosslinking probability changing unit 13 changes the crosslinking probability of the crosslinkable particle 20 of the polymer particle model in which the number of the bonded crosslinking agent particles 3 is 0 to a second crosslinking probability T2, which is higher than the first crosslinking probability T1. The reaction treatment execution unit 11 executes the reaction treatment again after the change to the second crosslinking probability T2 is done.SELECTED DRAWING: Figure 1