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Effects of Stoichiometry on Properties of DGEBF/DETDA Epoxy Using Molecular Dynamics

SAGAR PATIL, MICHAEL OLAYA, PRATHAMESH DESHPANDE, MARIANNA MAIARÙ, GREGORY ODEGARD

Abstract


This article details the molecular modeling of full and off-stoichiometry models of the DGEBF/DETDA epoxy system using Molecular Dynamics to predict the mechanical properties as a function of the crosslinking density. The Reactive Interface Force Field (IFF-R) is implemented in this work to simulate mechanical deformation. The “fix bond/react” command in LAMMPS is used to simulate crosslinking between epoxy monomers. The results show that the predicted mass density, volumetric shrinkage, and bulk modulus have a strong dependence on the stoichiometry of the epoxy.


DOI
10.12783/asc36/35845

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References


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