A classical polarizable model for simulations of water and ice

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F11%3A43875705" target="_blank" >RIV/60461373:22340/11:43875705 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c1cp22198a" target="_blank" >http://dx.doi.org/10.1039/c1cp22198a</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c1cp22198a" target="_blank" >10.1039/c1cp22198a</a>

Result language
angličtina
Original language name
A classical polarizable model for simulations of water and ice
Original language description
We develop a classical rigid polarizable model of water for molecular simulations of water and ice. The model uses the Rowlinson five-site geometry: oxygen bearing the Lennard-Jones interaction and linearly polarizable point dipole, two positively charged hydrogens, and two massless negative charges placed symmetrically off oxygen so that the experimental dipole moment is reproduced. The target properties are the densities of water and ice Ih, diffusivity, enthalpies of fusion and vaporization, and theice Ih melting point. The surface tension at lower temperatures is by 7% underestimated whereas the dielectric constant by 6% overestimated. Diffusivity and viscosity worsen at higher temperatures, although the Stokes radius is overestimated only by 2?7%. The ice Ih melting temperature is 260 K and the temperature of maximum density is 269 K. Rescaling the charges by a factor of 1.01 and Lennard-Jones energy by 1.0201 improves the melting point and energy-related quantities but shifts th
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
<a href="/en/project/GAP208%2F10%2F1724" target="_blank" >GAP208/10/1724: Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

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

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