The Ice - Vapor Interface and the Melting Point of Ice Ih for the Polarizable POL3 Water Model

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00360488" target="_blank" >RIV/61388963:_____/11:00360488 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp110391q" target="_blank" >http://dx.doi.org/10.1021/jp110391q</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp110391q" target="_blank" >10.1021/jp110391q</a>

Result language
angličtina
Original language name
The Ice - Vapor Interface and the Melting Point of Ice Ih for the Polarizable POL3 Water Model
Original language description
We use molecular dynamics simulations to determine the melting point of ice Ih for the polarizable POL3 water force field (Caldwell and Kollman, J. Phys. Chem. 1995, 99, 6208). Simulations are performed on a slab of ice Ih with two free surfaces at several different temperatures. The analysis of the time evolution of the total energy in the course of the simulations at the set of temperatures yield the melting point of the POL3 model to be Tm = 180 10 K. Moreover, the results of the simulations show that the degree of hydrogen-bond disorder occurring in the bulk of POL3 ice is larger (at the corresponding degree of undercooling) than in ice modeled by non-polarizable water models.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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