Combinatorial molecular optimization of cement hydrates
Despite its ubiquitous presence in the built environment, concrete’s molecular-level properties are only recently being explored using experimental and simulation studies. Increasing societal concerns about concrete’s environmental footprint have provided strong motivation to develop new concrete wi...
| Main Authors: | , , , , , , , , , , , , |
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| Format: | Article |
| Language: | en_US |
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Nature Publishing Group
2014
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| Online Access: | http://hdl.handle.net/1721.1/92348 https://orcid.org/0000-0003-4590-7629 https://orcid.org/0000-0002-7089-8069 https://orcid.org/0000-0001-5735-0560 https://orcid.org/0000-0002-2727-0137 https://orcid.org/0000-0001-5559-4190 https://orcid.org/0000-0003-4395-523X https://orcid.org/0000-0002-4173-9659 |
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| author | Abdolhosseini Qomi, Mohammad Krakowiak, Konrad J. Bauchy, Mathieu Stewart, K. L. Shahsavari, Setareh Jagannathan, D. Brommer, Dieter Bresnan Baronnet, A. Buehler, Markus J. Ulm, Franz-Josef Van Vliet, Krystyn J. Pellenq, Roland Jm Yip, Sidney |
| author2 | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Abdolhosseini Qomi, Mohammad Krakowiak, Konrad J. Bauchy, Mathieu Stewart, K. L. Shahsavari, Setareh Jagannathan, D. Brommer, Dieter Bresnan Baronnet, A. Buehler, Markus J. Ulm, Franz-Josef Van Vliet, Krystyn J. Pellenq, Roland Jm Yip, Sidney |
| author_sort | Abdolhosseini Qomi, Mohammad |
| collection | MIT |
| description | Despite its ubiquitous presence in the built environment, concrete’s molecular-level properties are only recently being explored using experimental and simulation studies. Increasing societal concerns about concrete’s environmental footprint have provided strong motivation to develop new concrete with greater specific stiffness or strength (for structures with less material). Herein, a combinatorial approach is described to optimize properties of cement hydrates. The method entails screening a computationally generated database of atomic structures of calcium-silicate-hydrate, the binding phase of concrete, against a set of three defect attributes: calcium-to-silicon ratio as compositional index and two correlation distances describing medium-range silicon-oxygen and calcium-oxygen environments. Although structural and mechanical properties correlate well with calcium-to-silicon ratio, the cross-correlation between all three defect attributes reveals an indentation modulus-to-hardness ratio extremum, analogous to identifying optimum network connectivity in glass rheology. We also comment on implications of the present findings for a novel route to optimize the nanoscale mechanical properties of cement hydrate. |
| first_indexed | 2024-09-23T11:01:12Z |
| format | Article |
| id | mit-1721.1/92348 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T11:01:12Z |
| publishDate | 2014 |
| publisher | Nature Publishing Group |
| record_format | dspace |
| spelling | mit-1721.1/923482022-09-27T16:30:33Z Combinatorial molecular optimization of cement hydrates Abdolhosseini Qomi, Mohammad Krakowiak, Konrad J. Bauchy, Mathieu Stewart, K. L. Shahsavari, Setareh Jagannathan, D. Brommer, Dieter Bresnan Baronnet, A. Buehler, Markus J. Ulm, Franz-Josef Van Vliet, Krystyn J. Pellenq, Roland Jm Yip, Sidney Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Massachusetts Institute of Technology. Department of Materials Science and Engineering Massachusetts Institute of Technology. Department of Mechanical Engineering Massachusetts Institute of Technology. Department of Nuclear Science and Engineering Abdolhosseini Qomi, Mohammad Krakowiak, Konrad J. Bauchy, Mathieu Stewart, K. L. Shahsavari, Setareh Brommer, Dieter Bresnan Buehler, Markus J. Pellenq, Roland Jm Ulm, Franz-Josef Van Vliet, Krystyn J. Yip, Sidney Despite its ubiquitous presence in the built environment, concrete’s molecular-level properties are only recently being explored using experimental and simulation studies. Increasing societal concerns about concrete’s environmental footprint have provided strong motivation to develop new concrete with greater specific stiffness or strength (for structures with less material). Herein, a combinatorial approach is described to optimize properties of cement hydrates. The method entails screening a computationally generated database of atomic structures of calcium-silicate-hydrate, the binding phase of concrete, against a set of three defect attributes: calcium-to-silicon ratio as compositional index and two correlation distances describing medium-range silicon-oxygen and calcium-oxygen environments. Although structural and mechanical properties correlate well with calcium-to-silicon ratio, the cross-correlation between all three defect attributes reveals an indentation modulus-to-hardness ratio extremum, analogous to identifying optimum network connectivity in glass rheology. We also comment on implications of the present findings for a novel route to optimize the nanoscale mechanical properties of cement hydrate. National Ready Mixed Concrete Association (Research sponsorship) Education Foundation (N.J.) (Research sponsorship) Portland Cement Association (Research sponsorship) 2014-12-16T20:52:17Z 2014-12-16T20:52:17Z 2014-09 2014-01 Article http://purl.org/eprint/type/JournalArticle 2041-1723 http://hdl.handle.net/1721.1/92348 Abdolhosseini Qomi, M.J., K.J. Krakowiak, M. Bauchy, K.L. Stewart, R. Shahsavari, D. Jagannathan, D.B. Brommer, et al. “Combinatorial Molecular Optimization of Cement Hydrates.” Nature Communications 5 (September 24, 2014): 4960. https://orcid.org/0000-0003-4590-7629 https://orcid.org/0000-0002-7089-8069 https://orcid.org/0000-0001-5735-0560 https://orcid.org/0000-0002-2727-0137 https://orcid.org/0000-0001-5559-4190 https://orcid.org/0000-0003-4395-523X https://orcid.org/0000-0002-4173-9659 en_US http://dx.doi.org/10.1038/ncomms5960 Nature Communications Creative Commons Attribution-Noncommercial-Share Alike http://creativecommons.org/licenses/by-nc-sa/4.0/ application/pdf Nature Publishing Group |
| spellingShingle | Abdolhosseini Qomi, Mohammad Krakowiak, Konrad J. Bauchy, Mathieu Stewart, K. L. Shahsavari, Setareh Jagannathan, D. Brommer, Dieter Bresnan Baronnet, A. Buehler, Markus J. Ulm, Franz-Josef Van Vliet, Krystyn J. Pellenq, Roland Jm Yip, Sidney Combinatorial molecular optimization of cement hydrates |
| title | Combinatorial molecular optimization of cement hydrates |
| title_full | Combinatorial molecular optimization of cement hydrates |
| title_fullStr | Combinatorial molecular optimization of cement hydrates |
| title_full_unstemmed | Combinatorial molecular optimization of cement hydrates |
| title_short | Combinatorial molecular optimization of cement hydrates |
| title_sort | combinatorial molecular optimization of cement hydrates |
| url | http://hdl.handle.net/1721.1/92348 https://orcid.org/0000-0003-4590-7629 https://orcid.org/0000-0002-7089-8069 https://orcid.org/0000-0001-5735-0560 https://orcid.org/0000-0002-2727-0137 https://orcid.org/0000-0001-5559-4190 https://orcid.org/0000-0003-4395-523X https://orcid.org/0000-0002-4173-9659 |
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