Modelling the dynamic physical properties of vulcanised polymer models by molecular dynamics simulations and machine learning

被引：10

作者：

Yoshida, Kohei ^{[1
]}

Kanematsu, Yusuke ^{[1
]}

Rocabado, David S. Rivera ^{[1
]}

Ishimoto, Takayoshi ^{[1
]}

机构：

[1] Hiroshima Univ, Grad Sch Adv Sci & Engn, 1-3-2 Kagamiyama, Higashihiroshima, Hiroshima 7398511, Japan

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2023年 / 221卷

关键词：

Polymer; Natural rubber; Molecular dynamics; Machine learning; THERMAL-CONDUCTIVITY DECOMPOSITION; STYRENE-BUTADIENE RUBBER;

D O I：

10.1016/j.commatsci.2023.112081

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The performance trade-off of rubber materials is a major barrier to their development. Thus, to overcome such limitations, there is a strong need to understand the mechanisms related to the influence of the polymer structure on the physical properties of rubber materials. Although a number of studies have analysed the relationship between the structures of monomers and the properties of polymers, few studies have focused on the contribution of polymer dynamics to property analysis. Thus, we performed molecular dynamics simulations on vulcanised natural rubber to calculate the dynamic structural features and physical properties. Machine learning was used to analyse the effect of changes in the polymer structure (i.e., sulfur crosslinking) on the physical properties. Furthermore, the structural parameters involved in the physical properties were extracted. These findings pro-vide clues to understanding the mechanism of simultaneous control of multiple properties in a trade-off rela-tionship, which has previously been considered difficult.

引用

页数：10

共 53 条

[11] Mechanical and Damping Properties Analyses of Small Molecular Modifiers/Nitrile-Butadiene Rubber Composite: Molecular Dynamics Simulation [J].