A Molecular Dynamic Modelling of Cross-Linked Epoxy Resin Using Reactive Force Field： Thermo-Mechanical Properties  

作　　者：Olanrewaju Aluko S. Gotham G. M. Odegard 

机构地区：[1]Department of CSEP, College of Arts and Science, University of Michigan-Flint, Flint, M148502, USA [2]Department of Mechanical Engineering & Engineering Mechanics, Michigan Technological University, Houghton, MI 49931,USA

出　　处：《Journal of Mechanics Engineering and Automation》2015年第12期655-666,共12页机械工程与自动化（英文版）

摘　　要：The reactive force field was used to study the molecular dynamics of cross-linked EPON 862 （diglycidyl ether of bisphenol-F） and DETDA （diethylene toluene diamine） system in order to predict its thermo-mechanical behavior under different loading conditions. The approach for building the EPON 862/DETDA structures, cross-linking, and equilibration of the systems, and the evaluation of the models are presented. The mechanical properties such as Young＇s and shear moduli, Poisson ratio, and yields strength as well as thermal properties such as glass transition temperature and coefficient of thermal expansion are predicted. The results are in close agreement with both experimental data and simulated results in literature.

关 键 词：Reactive force field molecular dynamics THERMO-MECHANICAL equilibration. 

分 类 号：TQ323.5[化学工程—合成树脂塑料工业] TG111.4[金属学及工艺—物理冶金]