Simulation method for high polymer material

Patent metadata

Field	Value
Publication number	US-9990450-B2
Application number	US-201214360432-A
Country	US
Kind code	B2
Filing date	Jul 25, 2012
Priority date	Nov 24, 2011
Publication date	Jun 5, 2018
Grant date	Jun 5, 2018

Abstract

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.

First claim

The invention claimed is:

1. A computerized simulation method for evaluating dispersion of fillers in a high polymer material, the method comprising:
defining a plurality of filler models available for use with the computerized simulation, the plurality of filler models comprising at least one particle;
defining a plurality of polymer models available for use with the computerized simulation, the plurality of polymer models comprising a plurality of particles each having a first potential with respect to the at least one particle of the filler models, and at least one modified basal particle having a second potential with respect to the at least one particle of the filler models, wherein the second potential differs from the first potential;
performing a molecular dynamics calculation of the plurality of filler models and the plurality of polymer models placed in a predetermined virtual space on the computer, wherein the plurality of filler models are dispersed due to interactions with the particles of the plurality of polymer models having the first potential or the second potential;
observing the dispersion of the filler models from data obtained in the molecular dynamics calculation by calculating a radial distribution function of the filler models;
revising a configuration of the polymer model by changing a number of the at least one modified basal particle when the radial distribution function of the filler models is below a predetermined threshold;
repeating the molecular dynamics calculation based on the revised configuration of the polymer model; and
producing an improved simulation model including the filler models and the polymer models with the revised configuration, wherein the radial distribution function of the filler models of the improved simulation model is no less than the predetermined threshold, and the improved simulation model presenting a dispersion state of the filler models resembling a dispersion state of fillers in an actual polymer material that contains a modified agent.

2. The method according to claim 1 ,
wherein the plurality of filler models comprise a plurality of particles.

3. The method according to claim 2 ,
wherein the method further comprises linking the at least one particle of the plurality of filler models to the at least one modified basal particle of the plurality of polymer models, when the at least one modified basal particle of the plurality of polymer models approaches to the at least one particle of the plurality of filler models within a predetermined distance in the molecular dynamics calculation.

4. The method according to claim 2 ,
wherein each of the first potential and the second potential is defined so as to occur a repulsive force between two particles, and
the repulsive force based on the second potential is weaker than that of the first potential.

5. The method according to claim 1 ,
wherein the method further comprises linking the at least one particle of the plurality of filler models to the at least one modified basal particle of the plurality of polymer models, when the at least one modified basal particle of the plurality of polymer models approaches to the at least one particle of the plurality of filler models within a predetermined distance in the molecular dynamics calculation.

6. The method according to claim 5 ,
wherein each of the first potential and the second potential is defined so as to occur a repulsive force between two particles, and
the repulsive force based on the second potential is weaker than that of the first potential.

7. The method according to claim 1 ,
wherein each of the first potential and the second potential is defined so as to occur a repulsive force between two particles, and
the repulsive force based on the second potential is weaker than that of the first potential.

Assignees

• Ueno Shinichi
• BITO Yasumasa
• Kishimoto Hiroyuki
• Sumitomo Rubber Ind

Inventors

• Ueno Shinichi
• BITO Yasumasa
• Kishimoto Hiroyuki

Classifications

• G16C10/00

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

• G16C20/30 Primary

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

• G06F30/20

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

• G06F30/25 Primary

  using particle-based methods · CPC title

• G06F17/5009 Primary

  Physics · mapped topic