Mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets
Face-to-face and edge-to-edge free energy interactions of Wyoming Na-montmorillonite platelets were studied by calculating potential of mean force along their center to center reaction coordinate using explicit solvent (i.e., water) molecular dynamics and free energy perturbation methods. Using a se...
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| Format: | Article |
| Language: | en_US |
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American Institute of Physics (AIP)
2015
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| Online Access: | http://hdl.handle.net/1721.1/92760 https://orcid.org/0000-0001-5358-4140 https://orcid.org/0000-0001-5559-4190 https://orcid.org/0000-0001-9898-7023 |
| _version_ | 1811080324092788736 |
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| author | Ebrahimi, Davoud Whittle, Andrew Pellenq, Roland Jm |
| author2 | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Ebrahimi, Davoud Whittle, Andrew Pellenq, Roland Jm |
| author_sort | Ebrahimi, Davoud |
| collection | MIT |
| description | Face-to-face and edge-to-edge free energy interactions of Wyoming Na-montmorillonite platelets were studied by calculating potential of mean force along their center to center reaction coordinate using explicit solvent (i.e., water) molecular dynamics and free energy perturbation methods. Using a series of configurations, the Gay-Berne potential was parametrized and used to examine the meso-scale aggregation and properties of platelets that are initially random oriented under isothermal-isobaric conditions. Aggregates of clay were defined by geometrical analysis of face-to-face proximity of platelets with size distribution described by a log-normal function. The isotropy of the microstructure was assessed by computing a scalar order parameter. The number of platelets per aggregate and anisotropy of the microstructure both increases with platelet plan area. The system becomes more ordered and aggregate size increases with increasing pressure until maximum ordered state at confining pressure of 50 atm. Further increase of pressure slides platelets relative to each other leading to smaller aggregate size. The results show aggregate size of (3–8) platelets for sodium-smectite in agreement with experiments (3–10). The geometrical arrangement of aggregates affects mechanical properties of the system. The elastic properties of the meso-scale aggregate assembly are reported and compared with nanoindentation experiments. It is found that the elastic properties at this scale are close to the cubic systems. The elastic stiffness and anisotropy of the assembly increases with the size of the platelets and the level of external pressure. |
| first_indexed | 2024-09-23T11:28:58Z |
| format | Article |
| id | mit-1721.1/92760 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T11:28:58Z |
| publishDate | 2015 |
| publisher | American Institute of Physics (AIP) |
| record_format | dspace |
| spelling | mit-1721.1/927602022-10-01T03:57:39Z Mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets Ebrahimi, Davoud Whittle, Andrew Pellenq, Roland Jm Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Whittle, Andrew Ebrahimi, Davoud Whittle, Andrew Pellenq, Roland Jm Face-to-face and edge-to-edge free energy interactions of Wyoming Na-montmorillonite platelets were studied by calculating potential of mean force along their center to center reaction coordinate using explicit solvent (i.e., water) molecular dynamics and free energy perturbation methods. Using a series of configurations, the Gay-Berne potential was parametrized and used to examine the meso-scale aggregation and properties of platelets that are initially random oriented under isothermal-isobaric conditions. Aggregates of clay were defined by geometrical analysis of face-to-face proximity of platelets with size distribution described by a log-normal function. The isotropy of the microstructure was assessed by computing a scalar order parameter. The number of platelets per aggregate and anisotropy of the microstructure both increases with platelet plan area. The system becomes more ordered and aggregate size increases with increasing pressure until maximum ordered state at confining pressure of 50 atm. Further increase of pressure slides platelets relative to each other leading to smaller aggregate size. The results show aggregate size of (3–8) platelets for sodium-smectite in agreement with experiments (3–10). The geometrical arrangement of aggregates affects mechanical properties of the system. The elastic properties of the meso-scale aggregate assembly are reported and compared with nanoindentation experiments. It is found that the elastic properties at this scale are close to the cubic systems. The elastic stiffness and anisotropy of the assembly increases with the size of the platelets and the level of external pressure. National Science Foundation (U.S.) (Extreme Science and Engineering Discovery Environment (XSEDE) and Texas Advanced Computing Center Grant TG-DMR100028) X-Shale Hub at MIT Singapore-MIT Alliance for Research and Technology 2015-01-09T15:42:00Z 2015-01-09T15:42:00Z 2014-04 2014-01 Article http://purl.org/eprint/type/JournalArticle 0021-9606 1089-7690 http://hdl.handle.net/1721.1/92760 Ebrahimi, Davoud, Andrew J. Whittle, and Roland J.-M. Pellenq. “Mesoscale Properties of Clay Aggregates from Potential of Mean Force Representation of Interactions Between Nanoplatelets.” The Journal of Chemical Physics 140, no. 15 (April 21, 2014): 154309. https://orcid.org/0000-0001-5358-4140 https://orcid.org/0000-0001-5559-4190 https://orcid.org/0000-0001-9898-7023 en_US http://dx.doi.org/10.1063/1.4870932 The Journal of Chemical Physics Creative Commons Attribution-Noncommercial-Share Alike http://creativecommons.org/licenses/by-nc-sa/4.0/ application/pdf American Institute of Physics (AIP) Anne Graham |
| spellingShingle | Ebrahimi, Davoud Whittle, Andrew Pellenq, Roland Jm Mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets |
| title | Mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets |
| title_full | Mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets |
| title_fullStr | Mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets |
| title_full_unstemmed | Mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets |
| title_short | Mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets |
| title_sort | mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets |
| url | http://hdl.handle.net/1721.1/92760 https://orcid.org/0000-0001-5358-4140 https://orcid.org/0000-0001-5559-4190 https://orcid.org/0000-0001-9898-7023 |
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