A general forcefield for accurate phonon properties of metal-organic frameworks
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are calculated using the quasi-harmonic approximation to account fo...
| Main Authors: | , , , , |
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| Format: | Journal Article |
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R S C Publications
2016
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| Online Access: | http://hdl.handle.net/20.500.11937/32614 |
| _version_ | 1848753711459860480 |
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| author | Bristow, J. Skelton, J. Svane, K. Walsh, A. Gale, Julian |
| author_facet | Bristow, J. Skelton, J. Svane, K. Walsh, A. Gale, Julian |
| author_sort | Bristow, J. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are calculated using the quasi-harmonic approximation to account for anharmonic behaviour due to thermal expansion. Comparison to density functional theory calculations of properties such as Grüneisen parameters, bulk moduli and thermal expansion supports the accuracy of the derived forcefield model. Material properties are also reported in a full analysis of the lattice dynamics of an initial subset of structures including: MOF-5, IRMOF-10, UiO-66, UiO-67, NOTT-300, MIL-125, MOF-74 and MOF-650. |
| first_indexed | 2025-11-14T08:28:51Z |
| format | Journal Article |
| id | curtin-20.500.11937-32614 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:28:51Z |
| publishDate | 2016 |
| publisher | R S C Publications |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-326142017-09-13T15:25:11Z A general forcefield for accurate phonon properties of metal-organic frameworks Bristow, J. Skelton, J. Svane, K. Walsh, A. Gale, Julian We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are calculated using the quasi-harmonic approximation to account for anharmonic behaviour due to thermal expansion. Comparison to density functional theory calculations of properties such as Grüneisen parameters, bulk moduli and thermal expansion supports the accuracy of the derived forcefield model. Material properties are also reported in a full analysis of the lattice dynamics of an initial subset of structures including: MOF-5, IRMOF-10, UiO-66, UiO-67, NOTT-300, MIL-125, MOF-74 and MOF-650. 2016 Journal Article http://hdl.handle.net/20.500.11937/32614 10.1039/c6cp05106e http://creativecommons.org/licenses/by/3.0/ R S C Publications fulltext |
| spellingShingle | Bristow, J. Skelton, J. Svane, K. Walsh, A. Gale, Julian A general forcefield for accurate phonon properties of metal-organic frameworks |
| title | A general forcefield for accurate phonon properties of metal-organic frameworks |
| title_full | A general forcefield for accurate phonon properties of metal-organic frameworks |
| title_fullStr | A general forcefield for accurate phonon properties of metal-organic frameworks |
| title_full_unstemmed | A general forcefield for accurate phonon properties of metal-organic frameworks |
| title_short | A general forcefield for accurate phonon properties of metal-organic frameworks |
| title_sort | general forcefield for accurate phonon properties of metal-organic frameworks |
| url | http://hdl.handle.net/20.500.11937/32614 |