METHOD OF GENERATING DYNAMICALLY CROSSLINKED THERMOPLASTIC ELASTOMER MODEL, SYSTEM, AND PROGRAM

To provide a method of generating a molecular model of a dynamically crosslinked thermoplastic elastomer.SOLUTION: The method includes: a step ST1 of setting an interaction to a mixed model M1 having first polymers 2 composed of continuing first polymer particles 20, second polymers 3 composed of continuing second polymer particles 30, and crosslinking agent particles 4; and a step ST4 of executing at a second temperature T2 simultaneously a deformation treatment of shear-deforming the mixed model, and a crosslinking treatment of bonding the first polymer particles 20 to the crosslinking agent particles 4. There is set a nonbonding interaction where a first temperature lower than the second temperature becomes higher than a glass transition point to the first polymer particles 20. There is set a nonbonding interaction where the first temperature T1 becomes equal to or lower than the glass transition point, and the second temperature T2 becomes higher than the glass transition point to the second polymer particles 30. The nonbonding interaction of the first polymer particles 20 and the second polymer particles 30 has a larger repulsive force than the nonbonding interaction acting to respective first polymer particles 20 and the respective second polymer particles 30.SELECTED DRAWING: Figure 2 【課題】動的架橋熱可塑性エラストマーの分子モデルを生成する方法を提供する。【解決手段】第１ポリマー粒子２０が連なる第１ポリマー２と、第２ポリマー粒子３０が連なる第２ポリマー３と、架橋剤粒子４と、を有する混合モデルＭ１に相互作用を設定するステップＳＴ１と、混合モデルをせん断変形させる変形処理と、第１ポリマー粒子２０と架橋剤粒子４とを結合させる架橋処理と、を第２温度Ｔ２にて同時に実行するステップＳＴ４と、を含む。第２温度よりも低い第１温度がガラス転移点より大きくなる非結合相互作用を第１ポリマー粒子２０に設定し、第１温度Ｔ１がガラス転移点以下となり、第２温度Ｔ２がガラス転移点より大きくなる非結合相互作用を第２ポリマー粒子３０に設定し、第１ポリマー粒子２０と第２ポリマー粒子３０との非結合相互作用が、第１ポリマー粒子２０同士及び第２ポリマー粒子３０同士に作用する非結合相互作用よりも大きな斥力を有する。【選択図】図２