Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces
We introduce a nonbonded three-body harmonic potential energy term for Mg–O–H interactions for improved edge surface stability in molecular simulations. The new potential term is compatible with the Clayff force field and is applied here to brucite, a layered magnesium hydroxide mineral. Comparisons...
| Main Authors: | , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2014
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| Online Access: | http://hdl.handle.net/20.500.11937/41234 |
| _version_ | 1848756088332091392 |
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| author | Zeitler, T. Greathouse, J. Gale, Julian Cygan, R. |
| author_facet | Zeitler, T. Greathouse, J. Gale, Julian Cygan, R. |
| author_sort | Zeitler, T. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We introduce a nonbonded three-body harmonic potential energy term for Mg–O–H interactions for improved edge surface stability in molecular simulations. The new potential term is compatible with the Clayff force field and is applied here to brucite, a layered magnesium hydroxide mineral. Comparisons of normal mode frequencies from classical and density functional theory calculations are used to verify a suitable spring constant (k parameter) for the Mg–O–H bending motion. Vibrational analysis of hydroxyl librations at two brucite surfaces indicates that surface Mg–O–H modes are shifted to frequencies lower than the corresponding bulk modes. A comparison of DFT and classical normal modes validates this new potential term. The methodology for parameter development can be applied to other clay mineral components (e.g., Al, Si) to improve the modeling of edge surface stability, resulting in expanded applicability to clay mineral applications. |
| first_indexed | 2025-11-14T09:06:38Z |
| format | Journal Article |
| id | curtin-20.500.11937-41234 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:06:38Z |
| publishDate | 2014 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-412342017-09-13T14:13:45Z Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces Zeitler, T. Greathouse, J. Gale, Julian Cygan, R. We introduce a nonbonded three-body harmonic potential energy term for Mg–O–H interactions for improved edge surface stability in molecular simulations. The new potential term is compatible with the Clayff force field and is applied here to brucite, a layered magnesium hydroxide mineral. Comparisons of normal mode frequencies from classical and density functional theory calculations are used to verify a suitable spring constant (k parameter) for the Mg–O–H bending motion. Vibrational analysis of hydroxyl librations at two brucite surfaces indicates that surface Mg–O–H modes are shifted to frequencies lower than the corresponding bulk modes. A comparison of DFT and classical normal modes validates this new potential term. The methodology for parameter development can be applied to other clay mineral components (e.g., Al, Si) to improve the modeling of edge surface stability, resulting in expanded applicability to clay mineral applications. 2014 Journal Article http://hdl.handle.net/20.500.11937/41234 10.1021/jp411092b American Chemical Society unknown |
| spellingShingle | Zeitler, T. Greathouse, J. Gale, Julian Cygan, R. Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces |
| title | Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces |
| title_full | Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces |
| title_fullStr | Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces |
| title_full_unstemmed | Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces |
| title_short | Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces |
| title_sort | vibrational analysis of brucite surfaces and the development of an improved force field for molecular simulation of interfaces |
| url | http://hdl.handle.net/20.500.11937/41234 |