Molecular simulations of cesium halide aqueous solutions and crystalline salts using phase-transferable polarizable force fields

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F25%3A00616968" target="_blank" >RIV/67985858:_____/25:00616968 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0167732225002879?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732225002879?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2025.127121" target="_blank" >10.1016/j.molliq.2025.127121</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Molecular simulations of cesium halide aqueous solutions and crystalline salts using phase-transferable polarizable force fields

Popis výsledku v původním jazyce

Cesium, an important alkali metal halide, exhibits distinct behavior necessitating accurate modeling of its interactions. We present a rfinednpolarizable force field for Cs+ ions, extending the set of DLM/2022-BK3 FFs, to improve predictions of cesium halide properties. The rfined model accurately captures structural properties, phase transitions, and concentration-dependent properties of aqueous solutions of CsF, CsCl, CsBr, and CsI, including high concentrations. Structural insights reveal variations in hydration numbers and the formation of contact ion pairs, especially pronounced with larger counterions. Notably, the force fields accurately predict aqueous solubilities, highlighting their accuracy in both ion-water and ion-ion interactions. While primarily designed for single salt solutions, these models offer broad applicability, extending to complex mixtures. Our findings underscore the reliability and versatility of the developed Cs+ model and the DLM/2022-BK3 force fields, which provides a valuable tool for studying alkali metal halide systems.

Název v anglickém jazyce

Molecular simulations of cesium halide aqueous solutions and crystalline salts using phase-transferable polarizable force fields

Popis výsledku anglicky

Cesium, an important alkali metal halide, exhibits distinct behavior necessitating accurate modeling of its interactions. We present a rfinednpolarizable force field for Cs+ ions, extending the set of DLM/2022-BK3 FFs, to improve predictions of cesium halide properties. The rfined model accurately captures structural properties, phase transitions, and concentration-dependent properties of aqueous solutions of CsF, CsCl, CsBr, and CsI, including high concentrations. Structural insights reveal variations in hydration numbers and the formation of contact ion pairs, especially pronounced with larger counterions. Notably, the force fields accurately predict aqueous solubilities, highlighting their accuracy in both ion-water and ion-ion interactions. While primarily designed for single salt solutions, these models offer broad applicability, extending to complex mixtures. Our findings underscore the reliability and versatility of the developed Cs+ model and the DLM/2022-BK3 force fields, which provides a valuable tool for studying alkali metal halide systems.

Druh

J_SC - Článek v periodiku v databázi SCOPUS

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

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 Molecular Liquids

ISSN

0167-7322

e-ISSN

1873-3166

Svazek periodika

424

Číslo periodika v rámci svazku

15 April

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

13

Strana od-do

127121

Kód UT WoS článku

—

EID výsledku v databázi Scopus

2-s2.0-85217881179