Solubility of NaCl in water and its melting point by molecular dynamics in the slab geometry and a new BK3-compatible force field

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F16%3A43902014" target="_blank" >RIV/60461373:22340/16:43902014 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4968045" target="_blank" >http://dx.doi.org/10.1063/1.4968045</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4968045" target="_blank" >10.1063/1.4968045</a>

Result language
angličtina
Original language name
Solubility of NaCl in water and its melting point by molecular dynamics in the slab geometry and a new BK3-compatible force field
Original language description
Saturated concentration of rock salt in water is determined by a simulation of brine in contact with a crystal in the slab geometry. The NaCl crystals are rotated to expose facets with higher Miller indices than [001] to brine. The rock salt melting point is obtained by both the standard and adiabatic simulations in the slab geometry with attention paid to finite size effects as well as to a possible influence of facets with higher Miller indices and applied stress. Two force fields are used, the Lennard-Jones-based model by Young and Cheatham with SPC/E water and the Kiss and Baranyai polarizable model with BK3 water. The latter model is refitted to thermomechanical prop- erties of crystal NaCl leading to better values of solubility and the melting point.
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/GA15-12386S" target="_blank" >GA15-12386S: Dynamics and (Photo)Chemistry of Pollutants at the Ice/Air and Water/Air Interfaces by Experiment and Theory</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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