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. 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. In order to evaluate the affinity, the number of the particles of the modified polymer models 2 moved into and staying in a nearby-filler area is counted at constant time steps, and the variation of the counted numbers is smoothened by averaging every two or more successive counted numbers.

主权项

1. A computer-implemented method for simulating a polymer material including a polymer, a filler, and a modifying agent for increasing the affinity of the polymer to the filler, comprising:
a process in which a virtual space is defined so that the virtual space has a pair of parallelly-opposed wall surfaces; a process in which a plurality of modified polymer models are defined in the virtual space, wherein each of the modified polymer models includes a polymer model of the polymer, comprising at least one particle, and a modifying agent model of the modifying agent, comprising at least one particle representing a modifying group of the modifying agent; a process in which, between the particles of the polymer models, between the particles of the modifying agent models and between the particles of the polymer models and the particles of the modifying agent models, a repulsive potential which exerts a repulsive force between the particles of the polymer models and the particles of the modifying agent models when a distance therebetween becomes less than a first predetermined threshold, is defined; a process in which a pair of filler models are defined by the parallelly-opposed wall surfaces of the virtual space; an interactive potential defining process in which, between the pair of filler models and the particles of the polymer models and between the pair of filler models and the particles of the modifying agent models, an interactive potential is defined which exerts an attractive force or a repulsive force between each of the pair of filler models and the particles of the polymer models and between each of the pair of filler models and the particles of the modifying agent models when the distance therebetween is less than a second predetermined threshold, and exerts no force between each of the pair of filler models and the particles of the polymer models and between each of the pair of filler models and the particles of the modifying agent models when the distance therebetween becomes more than the second predetermined threshold, wherein the second threshold for the interactive potential defined between the filler model and the particle of the modifying agent model is more than the second threshold for the interactive potential defined between the filler model and the particle of the polymer model, and the intensity of the interactive potential defined between the filler model and the particle of the modifying agent model is higher than the intensity of the interactive potential defined between the filler model and the particle of the polymer model, a simulation process in which the filler models and the modified polymer models in the virtual space are relaxed by making molecular dynamics calculations, wherein the simulation process includes a process in which a number of the particles of the modifying agent models staying in a nearby-filler area is counted at constant time steps to acquire time-series counted numbers, wherein the nearby-filler area is a part of the virtual space extending from each of the filler models by a predetermined distance L1 perpendicularly to the filler model, and an evaluation process in which, by the use of results obtained in the simulation process, an affinity of the particle of the modifying agent model to the filler model is evaluated to improve the affinity, wherein the evaluation process includes a process in which, using the time-series counted numbers, every two or more successive counted numbers are averaged and are output.