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The melting temperature (Tm) of ice Ih was determined from constant enthalphy (NPH) Born-Oppenheimer Molecular Dynamics (BOMD) simulations to be 417±3 K for the Perdew-Burke-Ernzerhof (PBE) and 411±4 K for the Becke-Lee-Yang-Parr (BLYP) density functionals using a coexisting ice (Ih)-liquid phase at constant pressures of P = 2,500 and 10,000 bar and a density ρ = 1 g/cm3, respectively. This suggests that ambient condition simulations at ρ = 1 g/cm3 will rather describe a supercooled state that is overstructured when compared to liquid water. This work was supported by the US Department of Energy Office of Basic Energy Sciences' Chemical Sciences program. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.
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| Authors: |
Yoo, Soohaeng;
Zeng, Xiao Cheng;
Xantheas, Sotiris S.
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| Publication Date: | 2009 Jun 11 |
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| OSTI Identifier: | 985015 |
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| Report Number(s): | PNNL-SA-65865 |
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| DOE Contract Number: | AC05-76RL01830 |
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| Resource Type: | Journal Article |
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| Resource Relation: | Journal Name: Journal of Chemical Physics, 130(22):Art. No. 211102; Journal Volume: 130; Journal Issue: 22 |
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| Research Org: | Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL) |
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| Sponsoring Org: | USDOE |
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| Country of Publication: | United States |
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| Language: | English |
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| Other Number(s): | Journal ID: ISSN 0021-9606; Other: 30794; KC0301020; TRN: US201016%%1652 |
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| Subject: | 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY FUNCTIONAL METHOD; MELTING; PHASE DIAGRAMS; WATER; ICE; MOLECULAR DYNAMICS METHOD |
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| Related Subject: | Environmental Molecular Sciences Laboratory |
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| Update Date: | 2011 Jan 13 |
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| Work Proposal No: | 30794 |
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