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The effect of cross linking density on the mechanical properties and structure of the epoxy polymers: molecular dynamics simulation

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Abstract

Recently, great attention has been focused on using epoxy polymers in different fields such as aerospace, automotive, biotechnology, and electronics, owing to their superior properties. In this study, the classical molecular dynamics (MD) was used to simulate the cross linking of diglycidyl ether of bisphenol-A (DGEBA) with diethylenetriamine (DETA) curing agent, and to study the behavior of resulted epoxy polymer with different conversion rates. The constant-strain (static) approach was then applied to calculate the mechanical properties (Bulk, shear and Young’s moduli, elastic stiffness constants, and Poisson’s ratio) of the uncured and cross-linked systems. Estimated material properties were found to be in good agreement with experimental observations. Moreover, the dependency of mechanical properties on the cross linking density was investigated and revealed improvements in the mechanical properties with increasing the cross linking density. The radial distribution function (RDF) was also used to study the evolution of local structures of the simulated systems as a function of cross linking density.

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Authors and Affiliations

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

    Ali Shokuhfar & Behrouz Arab

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  1. Ali Shokuhfar
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  2. Behrouz Arab
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Correspondence to Behrouz Arab.

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Shokuhfar, A., Arab, B. The effect of cross linking density on the mechanical properties and structure of the epoxy polymers: molecular dynamics simulation. J Mol Model 19, 3719–3731 (2013). https://doi.org/10.1007/s00894-013-1906-9

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