Patent Document ID: 20130346045
Application ID: 13901795
Patent Flag: 0

Claim One:
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: 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 concerned when the distance therebetween becomes less than the 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; a process in which, between the filler models and the particles of the polymer models and between the filler models and the particles of the modifying agent models, a potential which exerts an attractive force between the filler model and the particle concerned when the distance therebetween becomes less than a predetermined threshold, is defined, wherein the threshold for the potential between the filler model and the particle of the modifying agent model is larger than the threshold for the potential between the filler model and the particle of the polymer model, and the intensity of the potential between the filler model and the particle of the modifying agent model is larger than the intensity of the potential between the filler model and the particle of the polymer model; and a simulation process in which a relaxation of the modified polymer models in the virtual space and the filler models is performed by making a molecular dynamics calculation.