Method for simulating polymer material

Patent metadata

Field	Value
Publication number	US-9460245-B2
Application number	US-201313901795-A
Country	US
Kind code	B2
Filing date	May 24, 2013
Priority date	Jun 21, 2012
Publication date	Oct 4, 2016
Grant date	Oct 4, 2016

Abstract

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.

First claim

The invention claimed is:

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 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;
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.

2. The method for simulating polymer material according to claim 1 , wherein, in at least one of the modified polymer models, the polymer model comprises a plurality of the particles, and a coupling potential as a joining chain is defined between the particles of the polymer model and the modifying agent model,
wherein the coupling potential dominantly exerts an attractive force whose magnitude is larger than the magnitude of the repulsive force resulting from the first/third repulsive potential defined between the particles when the distance therebetween becomes increased over a distance which is determined by the intensity of the first/third repulsive potential and the intensity of the coupling potential.

Assignees

• Sumitomo Rubber Ind

Inventors

• Ueno Shinichi

Classifications

• G16C20/30

  Prediction of properties of chemical compounds, compositions or mixtures · CPC title

• G16C10/00 Primary

  Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like · CPC title

• G06F30/20 Primary

  Design optimisation, verification or simulation (optimisation, verification or simulation of circuit designs G06F30/30) · CPC title

• G06F19/701

  Physics · mapped topic

• G06F17/5009 Primary

  Physics · mapped topic