MOLECULAR MODEL CREATION METHOD FOR ENHANCING REPRODUCIBILITY BETWEEN MODELS IN MOLECULAR MODEL OF CROSSLINKED RUBBER, AND DEVICE FOR EXECUTING THE METHOD
PROBLEM TO BE SOLVED: To suppress generation of variations of physical properties between a plurality of molecular models of crosslinked rubber generated with same procedure and thereby to reduce calculation amount of molecule kinetics calculation for creating the molecular model.SOLUTION: The metho...
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| Sprache: | eng ; jpn |
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| Zusammenfassung: | PROBLEM TO BE SOLVED: To suppress generation of variations of physical properties between a plurality of molecular models of crosslinked rubber generated with same procedure and thereby to reduce calculation amount of molecule kinetics calculation for creating the molecular model.SOLUTION: The method includes a step for generating crosslinking agent particles in a prescribed coordinate, a step for generating polymer particles between a prescribed pair of generated crosslinking agent particles, a step for generating a prescribed chemical bond between crosslinking agent particles and polymer particles, and polymer particles existing in a prescribed bond distance range from each of them, and a step for creating a molecular model by equilibration under prescribed pressure and temperature in a structure model obtained in the step for generating the chemical bond.SELECTED DRAWING: Figure 2
【課題】同一の手順で作成された複数の架橋ゴムの分子モデル間において力学特性のばらつきの発生を抑え、よって分子モデルを作成する分子動力学計算の計算量を減少させる。【解決手段】方法は、所定の座標にて、架橋剤粒子を発生させるステップと、発生させた架橋剤粒子の所定のペアの間に高分子粒子を発生するステップと、架橋剤粒子および高分子粒子と、それらの各々から所定の結合距離範囲にある高分子粒子との間に、所定の化学結合を生成するステップと、前記化学結合を生成するステップにて得られる構造モデルにおいて、所定の圧力及び温度下で平衡化して分子モデルを作成するステップとを含む。【選択図】図２ |
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