The glass transition and thermoelastic behavior of epoxy-based nanocomposites: A molecular dynamics study

被引：121

作者：

Choi, Joonmyung ^{[1
]}

Yu, Suyoung ^{[1
]}

Yang, Seunghwa ^{[1
]}

Cho, Maenghyo ^{[1
]}

机构：

[1] Seoul Natl Univ, Sch Mech & Aerosp Engn, Div WCU Multiscale Mech Design, Seoul 151744, South Korea

来源：

POLYMER | 2011年 / 52卷 / 22期

基金：

新加坡国家研究基金会;

关键词：

Thermoelastic properties; Glass transition; Molecular dynamics simulation; MECHANICAL-PROPERTIES; SIMULATION; PREDICTION; NETWORKS; POLYMERS;

D O I：

10.1016/j.polymer.2011.09.019

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

In this study, the glass transition and thermoelastic properties of cross-linked epoxy-based nanocomposites and their filler-size dependency are investigated through molecular dynamics simulations. In order to verify the size effect of nanoparticles, five different unit cells with different-sized silicon carbide (SiC) nanoparticles are considered under the same volume fraction. By considering a wide range of temperatures in isobaric ensemble simulations, the glass transition temperature is obtained from the specific volume temperature relationship from the cooling-down simulation. In addition, the coefficient of thermal expansion (CTE) and the elastic stiffness of the nanocomposites at each temperature are predicted and compared with one another. As a result, the glass transition and thermoelastic properties of pure epoxy are found to be improved by embedding the SiC nanoparticles. Especially regarding the CTE and elastic moduli of nanocomposites, the particle-size dependency is clearly observed below and above the glass transition temperature. (C) 2011 Published by Elsevier Ltd.

引用

页码：5197 / 5203

页数：7

共 25 条

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