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Molecular Dynamics Simulation of Cross-Linked Epoxy Polymers: the Effect of Force Field on the Estimation of Properties

Author(s): B. Arab | A. Shokuhfar

Journal: Journal of Nano- and Electronic Physics
ISSN 2077-6772

Volume: 5;
Issue: 1;
Start page: 01013-1;
Date: 2012;
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Keywords: Cross linking | Epoxy polymers | Force field | Mechanical properties | Molecular dynamic

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.
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