Method for defining bond potential of polymer material

Patent metadata

Field	Value
Publication number	US-2018373845-A1
Application number	US-201815995408-A
Country	US
Kind code	A1
Filing date	Jun 1, 2018
Priority date	Jun 23, 2017
Publication date	Dec 27, 2018
Grant date	—

Abstract

A method for defining bond potential of polymer material, which is the bond potential between at least two atoms constituting a molecular chain of the polymer material, by using a computer comprises steps S4 and S5. In the step S4, the computer obtains a potential curve indicating relationship between potential energy of the first molecular model in which the at least two particle models are associated with each other and a distance between the at least two particle models without making a structural relaxation calculation for the first molecular model by the computer. In the step S5, the computer defines the bond potential by using Morse-type function. The step S5 of defining the bond potential includes a calculation step for specifying fitting parameters Forcec and DLim of the Morse-type function such that the Morse-type function approximates the potential curve.

First claim

1 . A method for defining bond potential of polymer material, which is the bond potential between at least two atoms constituting a molecular chain of the polymer material, by using a computer comprising steps of:
inputting at least two particle models respectively modeling the at least two atoms into the computer; defining, in the computer, a first molecular model in which the at least two particle models are associated with each other; obtaining, by using the computer, a potential curve indicating relationship between potential energy of the first molecular model and a distance between the at least two particle models without making a structural relaxation calculation for the first molecular model by the computer; and defining, by the computer, the bond potential by using Morse-type function defined by the following formula (1):

E
=

DLim
×

[

exp


(

-

ForceC
DLim

×

(

R
-

R
M

)

)

-
1

]

2

(
1
)

wherein E is potential energy, ForceC and DLim are fitting parameters of the Morse-type function, R is a distance between the two particle models, and RM is an equilibrium distance between the two particle models, and
wherein the step of defining the bond potential includes a calculation step for specifying the fitting parameters ForceC and DLim of the Morse-type function such that the Morse-type function approximates the potential curve.

2 . The method for defining bond potential of polymer material according to claim 1 further comprising steps of:
inputting a second molecular model, in which the at least two particle models are dissociated, into the computer; and
obtaining, by using the computer, bond dissociation energy between the at least two particle models by making the structural relaxation calculation for the second molecular model: wherein
in the calculation step, the fitting parameter DLim of the Morse-type function is specified by using the obtained bond dissociation energy.

3 . The method for defining bond potential of polymer material according to claim 1 , wherein
the step of defining the bond potential includes a step of specifying, in the potential curve, a first distance between the at least two particle models in an equilibrium state of the first molecular model and a second distance, which is larger than the first distance, between the at least two particle models at an increase change point at which increase of the potential energy becomes small, and in the calculation step, the fitting parameter ForceC of the Morse-type function is specified such that the Morse-type function approximates the potential curve in a region thereof between the first distance and the second distance.

4 . The method for defining bond potential of polymer material according to claim 2 , wherein
the step of defining the bond potential includes a step of specifying, in the potential curve, a first distance between the at least two particle models in an equilibrium state of the first molecular model and a second distance, which is larger than the first distance, between the at least two particle models at an increase change point at which increase of the potential energy becomes small, and in the calculation step, the fitting parameter Forcec of the Morse-type function is specified such that the Morse-type function approximates the potential curve in a region thereof between the first distance and the second distance.

Assignees

• Sumitomo Rubber Ind

Inventors

• BITO Yasumasa
• Minagawa Yasuhisa

Classifications

• G16C60/00

  Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation · 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

• G06F2111/10

  Numerical modelling · CPC title

• G16C20/30

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

• G06F2217/16

  Physics · mapped topic