%0 Journal Article
%T Molecular Dynamics Simulation of Cross-Linked Epoxy Polymers: the Effect of Force Field on the Estimation of Properties
%A B.£¿Arab
%A A.£¿Shokuhfar
%J Journal of Nano- and Electronic Physics
%D 2013
%I Sumy State University
%X In this paper, the molecular dynamics method was used to calculate the physical and mechanical properties of the cross-linked epoxy polymer composed of diglycidyl ether of bisphenol-A (DGEBA) as resin and diethylenetriamine (DETA) as curing agent. Calculation of the properties was performed using the constant-strain (static) approach. A series of independent simulations were carried out based on four widely used force fields; COMPASS, PCFF, UFF and Dreiding. Proper comparisons between the results and also with experimental observations were made to find the most suitable force field for molecular dynamics simulation of polymer materials.
%K Cross linking
%K Epoxy polymers
%K Force field
%K Mechanical properties
%K Molecular dynamic
%U http://jnep.sumdu.edu.ua/download/numbers/2013/1/articles/jnep_2013_V5_01013.pdf