Simulation method for macromolecular material

Patent metadata

Field	Value
Publication number	US-9824192-B2
Application number	US-201414220240-A
Country	US
Kind code	B2
Filing date	Mar 20, 2014
Priority date	Apr 4, 2013
Publication date	Nov 21, 2017
Grant date	Nov 21, 2017

Abstract

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.

First claim

The invention claimed is:

1. A computer-implemented simulation method for a macromolecular material and filler, comprising:
a process in which a polymer model of a macromolecular chain of the macromolecular material modeled by a plurality of particle models is defined;
a process in which a filler model of at least an outer surface of the filler is defined;
a simulation process in which a molecular dynamics calculation is performed using the filler model and the polymer models disposed in a space;
an interface-layer-thickness calculation process in which, the thickness of an interface layer formed between the filler and the bulk of the macromolecular material and having a dynamic property different than that of the bulk, is computed from results of the simulation process,
wherein the interface-layer-thickness calculation process comprises
a process in which the space in which the polymer models are disposed is partitioned into a plurality of domains bounded by boundary surfaces along said outer surface of the filler,
a relaxation modulus calculation process in which relaxation moduli of the domains are computed, and
a determining process in which the thickness of the interface layer is computed based on a variation of the relaxation moduli of the domains;

a material property calculation process in which a material property of the macromolecular material with the filler is computed by defining conditions including the computed thickness of the interface layer on the space in which the polymer models are disposed; and
a material property judging process in which it is judged whether the computed material property is within an allowable range or not,

wherein
if the computed material property is outside the allowable range, the conditions defined on the space are changed, and the simulation process, the interface-layer-thickness calculation process, the material property calculation process and the material property judging process are repeated, and
if the computed material property is within the allowable range, the macromolecular material with the filler is manufactured based on the conditions defined on the space in which the polymer models are disposed.

2. The method according to claim 1 , wherein
in the determining process, the relaxation moduli are checked whether or not the difference in the relaxation modulus between every two of the adjacent domains is within a predetermined range, and the domains of which difference is within the predetermined range are determined as being the bulk and the rest are determined as being the interface layer.

3. The method according to claim 1 , wherein
the space is defined as having a plane forming an outer surface thereof, the filler model is defined by the plane, and
the boundary surfaces are defined as being parallel with the filler model.

4. The method according to claim 1 , wherein
the space is defined as having a pair of oppositely opposed planes forming an outer surface thereof, the filler model is defined by each of the planes, and the boundary surfaces and the filler models are defined as being parallel with each other.

5. The method according to claim 4 , wherein
the polymer models are disposed between a pair of the filler models.

6. The method according to claim 4 , wherein
the distance between said oppositely opposed planes is set to be not less than two times the radius of inertia of the polymer model.

7. The method according to claim 4 , wherein
the distances between the boundary surfaces are defined based on the radius of inertia of the polymer mode.

8. The method according to claim 4 , wherein
in the relaxation modulus calculation process, each pair of a domain at a distance from one of the two filler models and a domain at the same distance from the other filler model are computed together for a value of the relaxation modulus.

9. The method according to claim 1 , wherein
the interface-layer-thickness calculation process includes a process in which, prior to the relaxation modulus calculation process, an identical value is assigned with the distances between the particle models of each polymer model.

10. The method according to claim 1 , wherein
the polymer model is an all-atom model or a united-atom model of the macromolecular chain.

11. The method according to claim 1 , wherein
the polymer model is a coarse-grained model of the macromolecular chain modeled by a plurality of beads and the particle models are the beads, and
a potential between two particle models which can exert a repulsive force between the particle models which increases to infinity as the distance between the particle models decreases, is defined between the particle models of the polymer models.

12. The method according to claim 11 , wherein
the potential is given by the following expression

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Assignees

• Sumitomo Rubber Ind

Inventors

• Ueno Shinichi

Classifications

• 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

• G16C20/30

  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

• G06F30/15

  Vehicle, aircraft or watercraft design · CPC title

• G06F30/25

  using particle-based methods · CPC title