Title:
原子間の結合解離ポテンシャルの計算方法及び高分子材料のシミュレーション方法
Document Type and Number:
Japanese Patent JP6911512
Kind Code:
B2
Abstract:
To define potential that can accurately represent bonds and dissociation between atoms.SOLUTION: Provided is a method for calculating bond dissociation potential between atoms constituting a molecule using a computer. The calculation method comprises: a step S1 of defining a molecular model in which atomic modeled particle models are mutually coupled; a calculation step S4 of calculating a wave function by quantum mechanical calculation using the molecular model; an evaluation step S5 of determining whether or not the wave function is stable; a step S6 of determining the bond dissociation potential between the particle models based on the wave function, which is performed if it is determined that the wave function is stable; and a recalculation step S 7 for recalculating the wave function such that the energy of the wave function is made low, which is performed if it is determined that the wave function is not stable.SELECTED DRAWING: Figure 2
Inventors:
Yoshimasa Bito
Yasuhisa Minagawa
Yasuhisa Minagawa
Application Number:
JP2017097052A
Publication Date:
July 28, 2021
Filing Date:
May 16, 2017
Export Citation:
Assignee:
Sumitomo Rubber Industries, Ltd.
International Classes:
G16C10/00; G06F30/10; G06F30/20
Domestic Patent References:
| JP2016081297A | ||||
| JP2016081183A |
Other References:
新田 晃平,高分子材料における破壊現象の理論的考察,高分子論文集,2016年 5月25日,Vol.73 No.3,pp.281-293
青柳 岳司,粗視化分子動力学シミュレータCOGNACの熱可塑性エラストマーへの適用 ―OCTAの適用事例(1)―,日本ゴム協会誌,2003年,Vol.76 No.3,pp.90-92
青柳 岳司,粗視化分子動力学シミュレータCOGNACの熱可塑性エラストマーへの適用 ―OCTAの適用事例(1)―,日本ゴム協会誌,2003年,Vol.76 No.3,pp.90-92
Attorney, Agent or Firm:
Sumitomo Shintaro
Ura Shigego
Jun Naemura
Yukinobu Ishihara
Ura Shigego
Jun Naemura
Yukinobu Ishihara