Please use this identifier to cite or link to this item: https://hdl.handle.net/1959.11/15467
Title: Dynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of water
Contributor(s): Gay, Shawn C (author); Smith, Erica  (author)orcid ; Haymet, Anthony D J (author)
Publication Date: 2002
DOI: 10.1063/1.1471556
Handle Link: https://hdl.handle.net/1959.11/15467
Abstract: Ice 1h is studied by molecular-dynamics simulations using the SPC/E model of water. The simulations were carried out in the constant stress, constant temperature ensemble, over a range of temperature and external pressure. By heating the system at 10 K intervals every 100 ps, we establish an upper bound for the stability of the ice 1h structure at 1 atmosphere to be below 260 K for the SPC/E model. The shape of the crystal lattice does not change significantly from the ideal hexagonal structure of ice 1h, even close to the melting transition. This is significant for future investigations of the ice-water interface using molecular simulations.
Publication Type: Journal Article
Source of Publication: Journal of Chemical Physics, 116(20), p. 8876-8880
Publisher: American Institute of Physics
Place of Publication: United States of America
ISSN: 0021-9606
520-9032
1089-7690
Field of Research (FOR): 030799 Theoretical and Computational Chemistry not elsewhere classified
030704 Statistical Mechanics in Chemistry
020499 Condensed Matter Physics not elsewhere classified
Socio-Economic Outcome Codes: 970102 Expanding Knowledge in the Physical Sciences
970103 Expanding Knowledge in the Chemical Sciences
Peer Reviewed: Yes
HERDC Category Description: C1 Refereed Article in a Scholarly Journal
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