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

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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.

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Acknowledgments

This research was supported by the National Science Foundation through the Division of Civil and Mechanical Systems (CMS) Grant No. 0856325.

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Authors and Affiliations

  1. Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, 02139, USA

    Denvid Lau, Oral Büyüköztürk & Markus J. Buehler

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  1. Denvid Lau
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  2. Oral Büyüköztürk
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  3. Markus J. Buehler
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Correspondence to Markus J. Buehler.

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Supplementary material can be viewed in this issue of the Journal of Materials Research by visiting http://journals.cambridge.org/jmr.

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Lau, D., Büyüköztürk, O. & Buehler, M.J. Characterization of the intrinsic strength between epoxy and silica using a multiscale approach. Journal of Materials Research 27, 1787–1796 (2012). https://doi.org/10.1557/jmr.2012.96

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