Nanoscale crosslinking in thermoset polymers: a molecular dynamics study

被引：12

作者：

Kang, Jingtian ^{[1
]}

Wang, Changguo ^{[1
]}

Li, Defeng ^{[1
]}

He, Ge ^{[1
]}

Tan, Huifeng ^{[1
]}

机构：

[1] Harbin Inst Technol, Ctr Composite Mat, Harbin 150001, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2015年 / 17卷 / 25期

基金：

中国国家自然科学基金;

关键词：

MONTE-CARLO SIMULATIONS; MECHANICAL-PROPERTIES; NANOCOMPOSITES; COPOLYMERS;

D O I：

10.1039/c5cp01984b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper, the nanoscale crosslinking process of thermoset polymer is studied using all-atom molecular dynamics. Based on the crosslinking simulations, the elastic properties of typical E51/593 thermoset polymer are predicted and verified by tensile experiments within a 10% error. The proposed method reveals a reliable understanding of the nanoscale crosslinking reactions occurring in thermoset polymers. Changes in system energy and overall density distribution, as well as the quantification of bond formation, yield a better insight into thermoset crosslinking that would be difficult to obtain through experimentation. The results give us confidence in realizing the virtual design of thermosets leading to tunable properties.

引用

页码：16519 / 16524

页数：6

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