Atomistic modeling of cross-linked epoxy polymer
Document Type
Conference Proceeding
Publication Date
12-1-2011
Abstract
Molecular Dynamics simulations are used to study crosslinking of an epoxy polymer. OPLS force field parameters are used for modeling a 2:1 stoichiometric mixture of epoxy resin and the crosslinking agent. The model has 17,928 united atoms and a static crosslinking method is utilized along with molecular minimization and molecular dynamics techniques to achieve three different crosslink densities. The crosslinked models can be used for understanding various phenomenon occurring in crosslinked epoxy resins at the atomic scale. Glass-transition temperature ranges and thermal expansion coefficients of three differently crosslinked samples are predicted using the models. These models will be used for studying aging behavior at the atomic level in epoxy materials and understanding the influence of aging on mechanical properties. Copyright © 2011 by Gregory M. Odegard.
Publication Title
Collection of Technical Papers - AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference
Recommended Citation
Bandyopadhyay, A.,
Valavala, P.,
Clancy, T.,
Wise, K.,
&
Odegard, G.
(2011).
Atomistic modeling of cross-linked epoxy polymer.
Collection of Technical Papers - AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference.
http://doi.org/10.2514/6.2011-1920
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/13967