Thermochemical properties of anhydrous crystals and molten alkali metal halide salts from molecular simulations of phase-transferable polarizable force fields

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Thermochemical properties of anhydrous crystals and molten alkali metal halide salts from molecular simulations of phase-transferable polarizable force fields

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Thermochemical properties of anhydrous crystals and molten alkali metal halide salts from molecular simulations of phase-transferable polarizable force fields

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Svazek periodika

163

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

19

Strana od-do

"nestrankovano"

Kód UT WoS článku

001545034700001

EID výsledku v databázi Scopus

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