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Characterization of the intrinsic strength between epoxy and silica using a multiscale approach

Published online by Cambridge University Press:  24 April 2012

Denvid Lau ,
Oral Büyüköztürk  and
Markus J. Buehler
Denvid Lau
Affiliation:
Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139
Oral Büyüköztürk
Affiliation:
Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139
Markus J. Buehler*
Affiliation:
Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139
*
a)Address all correspondence to this author. e-mail: mbuehler@mit.edu
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Abstract

Organic–inorganic interfaces exist in many natural or synthetic materials, such as mineral–protein interfaces found in bone and epoxy–silica interfaces found in concrete construction. Here, we report a model to predict the intrinsic strength between organic and inorganic materials, based on a molecular dynamics simulation approach combined with the metadynamics method, used to reconstruct the free energy surface between attached and detached states of the bonded system and scaled up to incorporate it into a continuum model. We apply this technique to model an epoxy–silica system that primarily features nonbonded and nondirectional van der Waals and Coulombic chemical interactions. The intrinsic strength between epoxy and silica derived from the molecular level is used to predict the structural behavior of epoxy–silica interface at the macroscopic length scale by invoking a finite element approach using a cohesive zone model which shows a good agreement with existing experimental results.

Keywords

Epoxyfree energy surfacemetadynamicsmolecular dynamicssilicainterface
Type
Articles
Information
Journal of Materials Research , Volume 27 , Issue 14 , 28 July 2012 , pp. 1787 - 1796
Copyright
Copyright © Materials Research Society 2012

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