Characterization of the intrinsic strength between epoxy and silica using a multiscale approach
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Buehler_Characterization of the intrinsic.pdf
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Author(s)
Lau, Denvid
Buyukozturk, Oral
Buehler, Markus J.
Date Issued
April 2012
Journal
Journal of Materials Research
Publisher
Cambridge University Press (Materials Research Society)
Citation
Lau, Denvid, Oral Buyukozturk, and Markus J. Buehler. “Characterization of the Intrinsic Strength Between Epoxy and Silica Using a Multiscale Approach.” Journal of Materials Research 27.14 (2012): 1787–1796. © Materials Research Society 2012
Version
Final published version
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.
MIT Department
Massachusetts Institute of Technology. Department of Civil and Environmental Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1557/jmr.2012.96
