Characterization of the intrinsic strength between epoxy and silica using a multiscale approach
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 molecu...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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Cambridge University Press (Materials Research Society)
2013
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| Online Access: | http://hdl.handle.net/1721.1/77559 https://orcid.org/0000-0002-4173-9659 https://orcid.org/0000-0002-7712-7478 |
| _version_ | 1811081463478616064 |
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| author | Lau, Denvid Buyukozturk, Oral Buehler, Markus J. |
| author2 | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Lau, Denvid Buyukozturk, Oral Buehler, Markus J. |
| author_sort | Lau, Denvid |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T11:47:05Z |
| format | Article |
| id | mit-1721.1/77559 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T11:47:05Z |
| publishDate | 2013 |
| publisher | Cambridge University Press (Materials Research Society) |
| record_format | dspace |
| spelling | mit-1721.1/775592022-10-01T06:00:09Z Characterization of the intrinsic strength between epoxy and silica using a multiscale approach Lau, Denvid Buyukozturk, Oral Buehler, Markus J. Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Lau, Denvid Buyukozturk, Oral Buehler, Markus J. 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. National Science Foundation (U.S.). Division of Civil and Mechanical Systems (Grant 0856325) 2013-03-05T20:32:27Z 2013-03-05T20:32:27Z 2012-04 2011-10 Article http://purl.org/eprint/type/JournalArticle 0884-2914 2044-5326 http://hdl.handle.net/1721.1/77559 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 https://orcid.org/0000-0002-4173-9659 https://orcid.org/0000-0002-7712-7478 en_US http://dx.doi.org/10.1557/jmr.2012.96 Journal of Materials Research 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. application/pdf Cambridge University Press (Materials Research Society) MIT web domain |
| spellingShingle | Lau, Denvid Buyukozturk, Oral Buehler, Markus J. Characterization of the intrinsic strength between epoxy and silica using a multiscale approach |
| title | Characterization of the intrinsic strength between epoxy and silica using a multiscale approach |
| title_full | Characterization of the intrinsic strength between epoxy and silica using a multiscale approach |
| title_fullStr | Characterization of the intrinsic strength between epoxy and silica using a multiscale approach |
| title_full_unstemmed | Characterization of the intrinsic strength between epoxy and silica using a multiscale approach |
| title_short | Characterization of the intrinsic strength between epoxy and silica using a multiscale approach |
| title_sort | characterization of the intrinsic strength between epoxy and silica using a multiscale approach |
| url | http://hdl.handle.net/1721.1/77559 https://orcid.org/0000-0002-4173-9659 https://orcid.org/0000-0002-7712-7478 |
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