Characterization of the Glass Transition of Water Predicted by Molecular Dynamics Simulations Using Nonpolarizable Intermolecular Potentials
Molecular dynamics simulations allow detailed study of the experimentally inaccessible liquid state of supercooled water below its homogeneous nucleation temperature and the characterization of the glass transition. Simple, nonpolarizable intermolecular potentials are commonly used in classical mole...
| Main Authors: | , |
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| Format: | Journal Article |
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American Chemical Society
2014
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| Online Access: | http://hdl.handle.net/20.500.11937/17789 |
| _version_ | 1848749558759161856 |
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| author | Kreck, Cara Mancera, Ricardo |
| author_facet | Kreck, Cara Mancera, Ricardo |
| author_sort | Kreck, Cara |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Molecular dynamics simulations allow detailed study of the experimentally inaccessible liquid state of supercooled water below its homogeneous nucleation temperature and the characterization of the glass transition. Simple, nonpolarizable intermolecular potentials are commonly used in classical molecular dynamics simulations of water and aqueous systems due to their lower computational cost and their ability to reproduce a wide range of properties. Because the quality of these predictions varies between the potentials, the predicted glass transition of water is likely to be influenced by the choice of potential. We have thus conducted an extensive comparative investigation of various three-, four-, five-, and six-point water potentials in both the NPT and NVT ensembles. The Tg predicted from NPT simulations is strongly correlated with the temperature of minimum density, whereas the maximum in the heat capacity plot corresponds to the minimum in the thermal expansion coefficient. In the NVT ensemble, these points are instead related to the maximum in the internal pressure and the minimum of its derivative, respectively. A detailed analysis of the hydrogen-bonding properties at the glass transition reveals that the extent of hydrogen-bonds lost upon the melting of the glassy state is related to the height of the heat capacity peak and varies between water potentials. |
| first_indexed | 2025-11-14T07:22:51Z |
| format | Journal Article |
| id | curtin-20.500.11937-17789 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:22:51Z |
| publishDate | 2014 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-177892017-09-13T15:56:51Z Characterization of the Glass Transition of Water Predicted by Molecular Dynamics Simulations Using Nonpolarizable Intermolecular Potentials Kreck, Cara Mancera, Ricardo Molecular dynamics simulations allow detailed study of the experimentally inaccessible liquid state of supercooled water below its homogeneous nucleation temperature and the characterization of the glass transition. Simple, nonpolarizable intermolecular potentials are commonly used in classical molecular dynamics simulations of water and aqueous systems due to their lower computational cost and their ability to reproduce a wide range of properties. Because the quality of these predictions varies between the potentials, the predicted glass transition of water is likely to be influenced by the choice of potential. We have thus conducted an extensive comparative investigation of various three-, four-, five-, and six-point water potentials in both the NPT and NVT ensembles. The Tg predicted from NPT simulations is strongly correlated with the temperature of minimum density, whereas the maximum in the heat capacity plot corresponds to the minimum in the thermal expansion coefficient. In the NVT ensemble, these points are instead related to the maximum in the internal pressure and the minimum of its derivative, respectively. A detailed analysis of the hydrogen-bonding properties at the glass transition reveals that the extent of hydrogen-bonds lost upon the melting of the glassy state is related to the height of the heat capacity peak and varies between water potentials. 2014 Journal Article http://hdl.handle.net/20.500.11937/17789 10.1021/jp411716y American Chemical Society restricted |
| spellingShingle | Kreck, Cara Mancera, Ricardo Characterization of the Glass Transition of Water Predicted by Molecular Dynamics Simulations Using Nonpolarizable Intermolecular Potentials |
| title | Characterization of the Glass Transition of Water Predicted by Molecular Dynamics Simulations Using Nonpolarizable Intermolecular Potentials |
| title_full | Characterization of the Glass Transition of Water Predicted by Molecular Dynamics Simulations Using Nonpolarizable Intermolecular Potentials |
| title_fullStr | Characterization of the Glass Transition of Water Predicted by Molecular Dynamics Simulations Using Nonpolarizable Intermolecular Potentials |
| title_full_unstemmed | Characterization of the Glass Transition of Water Predicted by Molecular Dynamics Simulations Using Nonpolarizable Intermolecular Potentials |
| title_short | Characterization of the Glass Transition of Water Predicted by Molecular Dynamics Simulations Using Nonpolarizable Intermolecular Potentials |
| title_sort | characterization of the glass transition of water predicted by molecular dynamics simulations using nonpolarizable intermolecular potentials |
| url | http://hdl.handle.net/20.500.11937/17789 |