Thermochemical properties of anhydrous crystals and molten alkali metal halide salts from molecular simulations of phase-transferable polarizable force fields
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F25%3A43899244" target="_blank" >RIV/44555601:13440/25:43899244 - isvavai.cz</a>
Result on the web
<a href="https://pubs.aip.org/aip/jcp/article-abstract/163/5/054508/3357634/Thermochemical-properties-of-anhydrous-crystals?redirectedFrom=fulltext" target="_blank" >https://pubs.aip.org/aip/jcp/article-abstract/163/5/054508/3357634/Thermochemical-properties-of-anhydrous-crystals?redirectedFrom=fulltext</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0282149" target="_blank" >10.1063/5.0282149</a>
Alternative languages
Result language
angličtina
Original language name
Thermochemical properties of anhydrous crystals and molten alkali metal halide salts from molecular simulations of phase-transferable polarizable force fields
Original language description
Alkali halides find application not only under standard thermodynamic conditions but also at elevated temperatures, for example, in molten salt reactors or heat transfer and storage in solar applications. This study presents the temperature dependence of the thermochemical properties of their salts at normal pressure and temperatures ranging from 298.15 K up to the boiling points of the salts. The values were obtained using molecular simulations with polarizable DLM/2022-BK3 force fields. In most cases, our results show excellent agreement with experiments and often similar or better predictive capability compared to the most accurate polarizable models available in the literature developed for simulations of anhydrous alkali halides. Relatively worse predictions are observed for salts in which very small anions strongly polarize large cations. Our results for density, energy, chemical potential, and heat capacity of melts and crystals, and also melting temperatures, confirm the excellent phase transferability of the force fields used. They also serve as a substitute for missing experimental data for rubidium and cesium halides and highlight inaccuracies in some experimental data for the densities of LiBr, NaF, and NaBr crystals found in the literature.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
1089-7690
Volume of the periodical
163
Issue of the periodical within the volume
5
Country of publishing house
US - UNITED STATES
Number of pages
19
Pages from-to
"nestrankovano"
UT code for WoS article
001545034700001
EID of the result in the Scopus database
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