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

Authors B. Arab , A. Shokuhfar
Affiliations

Advanced Materials and Nanotechnology Research Lab, Faculty of Mechanical Engineering, Khajeh Nasir Toosi University of Technology, P.O. Box: 19395-1999 Tehran, Iran

Е-mail [email protected], [email protected]
Issue Volume 5, Year 2013, Number 1
Dates Received 27 January 2013; published online 28 March 2013
Citation B. Arab, A. Shokuhfar, J. Nano- Electron. Phys. 5 No 1, 01013 (2013)
DOI
PACS Number(s) 31.15.at, 61.25.hp, 82.35.Lr
Keywords Cross linking, Epoxy polymers, Force field, Mechanical properties (6) , Molecular dynamics.
Annotation 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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