Sumitomo Rubber Industries Limited

Shinichi Ueno

Hiroyuki Kishimoto

Yasumasa Bito

A computerized simulation method for evaluating dispersion of fillers in a high polymer material includes a step of defining a filler model comprising at least one particle, a step of defining a polymer model comprising a plurality of particles each having a first potential with respect to the particle of the filler model, a step of performing a molecular dynamics calculation of the filler model and the polymer model placed in a predetermined virtual space on the computer, and a step of observing the dispersion of the filler model from data obtained in the molecular dynamics calculation. The polymer model further includes at least one modified basal particle having a second potential with respect to the particle of the filler model, and the second potential differs from the first potential.

Simulation method for high polymer material

A method for calculating an interaction potential between filler particles in a polymeric material by using a computer is disclosed. The method comprises: arranging filler models and polymer models in a virtual space; calculating a free energy in the virtual space based on a mean field theory; obtaining parameters of the Lennard-Jones potential by approximating the free energy to the Lennard-Jones potential.

Method for calculating interaction potential between filler particles in polymeric material

A simulation method for a macromolecular material comprises: a first calculation process for computing a Rouse parameter of a coarse-grained model; a second calculation process for computing a Rouse parameter of the a all-atom model; and a convert process for converting a unit system employed in a molecular dynamics calculation made by the use of the coarse-grained model into a unit system employed in the macromolecular chain, based on the Rouse parameter of the coarse-grained model and the Rouse parameter of the all-atom model.

Simulation method for macromolecular material

A computer simulation method for a macromolecular material and filler is disclosed, wherein a polymer model of a macromolecular chain of the macromolecular material and a filler model of the filler are defined; and a molecular dynamics calculation is performed using the filler model and the polymer models disposed in a space in order to compute the thickness of an interface layer between the filler and the macromolecular material. To compute the thickness, the space is partitioned into domains bounded by boundary surfaces; relaxation moduli of the domains are computed; and based on a variation of the relaxation moduli of the domains, the thickness of the interface layer is computed.

A computerized simulation method for evaluating the dispersion of fillers in a high polymer material is disclosed. The method comprises: a simulation step in which, using filler models and polymer models placed in a predetermined virtual space, a molecular dynamics calculation is performed; and an evaluation step in which, from results of the simulation step, the dispersion of the filler models is evaluated. The evaluation step includes a step of computing a mean-square displacement of most influential particles for which a cutoff distance largest in the filler particle is defined. Thereby, the dispersion can be evaluated certainly at short times.

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.

Method for simulating polymer material

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 modelsmoved 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.

A computerized simulation method for evaluating dispersion of fillers in a high polymer material is disclosed, wherein the simulation step includes a link step in which filler particles which are approached to less than a predetermined distance to polymer particles, are linked to the polymer particles. The filler particles constituting each filler model are a single center filler particle and at least four surface filler particles of which centers are positioned on a spherical surface of which center coincides with the center of the center filler particle. Between the center filler particle and the surface filler particles and also between the surface filler particles, equilibrium lengths are respectively defined. The polymer particles can be linked to only the surface filler particles.

A computerized method for simulating dispersion of fillers in a high polymer material comprises: a simulation step in which filler models and polymer models are disposed in a predetermined virtual space and a molecular dynamics calculation is made thereon; and an outputting step in which the dispersion state of the filler models is output based on results of the simulation step, wherein the filler model represents a plurality of filler particles one of which is defined as a most influential particle for which a largest cutoff distance is defined, and the outputting step includes a rendering step in which, as regards the filler models in the virtual space, only the most influential particles are rendered.

Growing community of inventors

Kobe, Japan

Shinichi Ueno