Method for simulating polymer material

摘要

A computer-implemented method for simulating a polymer material comprising a polymer, a filler and a modifying agent for increasing the affinity of the polymer to the filler is disclosed. In order to make a relaxation calculation of filler models and modified polymer models in a short period of time, a pair of filler models are defined by a pair of parallelly-opposed wall surfaces of a virtual space in which the modified polymer models are disposed, and a molecular dynamics calculation is performed.

主权项

1. A computer-implemented method for simulating a polymer material comprising a polymer, a filler, and a modifying agent for increasing the affinity of the polymer to the filler, comprising:
defining a virtual space having a pair of parallelly-opposed wall surfaces; defining a pair of filler models by a pair of the parallelly-opposed wall surfaces; defining a plurality of modified polymer models disposed in the virtual space,wherein each of the modified polymer models includesa polymer model of the polymer, comprising at least one particle, anda modifying agent model of the modifying agent, comprising at least one particle representing a modifying group of the modifying agent;
defining a first repulsive potential between the particles of the polymer models such that the first repulsive potential exerts a repulsive force between the particles when the distance therebetween becomes less than a first threshold; defining a second repulsive potential between the particles of the modifying agent models such that the second repulsive potential exerts a repulsive force between the particles when the distance therebetween becomes less than a second threshold; defining a third repulsive potential between the particles of the polymer models and the particles of the modifying agent models such that the third repulsive potential exerts a repulsive force between the particles when the distance therebetween becomes less than a third threshold; defining a fourth potential between the filler models and the particles of the polymer models such that the fourth potential exerts an attractive force between the filler model and the particle when the distance therebetween becomes less than a fourth threshold; defining a fifth potential between the filler models and the particles of the modifying agent models such that the fifth potential exerts an attractive force between the filler model and the particle when the distance therebetween becomes less than a fifth threshold larger than the fourth threshold;wherein an intensity of the fifth potential is larger than an intensity of the fourth potential;
performing a relaxation of the modified polymer models disposed in the virtual space though a first calculation process and a second calculation process, wherein the first calculation process is such that a molecular dynamics calculation is performed to relax the modified polymer models, mandatorily setting zero to the repulsive forces resulted from the first repulsive potential and the second repulsive potential defined on the particles of the modified polymer models, and the second calculation process is such that, with respect to the modified polymer models relaxed through the first calculation process, a molecular dynamics calculation is performed normally without mandatorily setting zero to the repulsive forces resulted from the first repulsive potential and the second repulsive potential defined on the particles of the modified polymer models; judging if the affinity of the modified polymer models to the filler models is good, by using the modified polymer models relaxed through the second calculation process, based on the number of the modified particles of which distances from the adjacent filler models are within a predetermined range; if the affinity is not good, again carrying out the process of performing a relaxation of the modified polymer models by changing the conditions of the modified polymer models and/or filler models; and if the affinity is good, outputting the relaxation state of the modified polymer models in order to develop the polymer material.