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

Authors B. Arab , A. Shokuhfar

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)
PACS Number(s), 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.

List of References