Polarizable force fields for accurate molecular simulations of aqueoussolutions of electrolytes, crystalline salts, and solubility: Li+, Na+, K+, Rb+,F¯, ¯Cl, Br¯, I¯

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F22%3A00558698" target="_blank" >RIV/67985858:_____/22:00558698 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/22:43897042

Výsledek na webu

<a href="http://hdl.handle.net/11104/0332262" target="_blank" >http://hdl.handle.net/11104/0332262</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2022.119659" target="_blank" >10.1016/j.molliq.2022.119659</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Polarizable force fields for accurate molecular simulations of aqueoussolutions of electrolytes, crystalline salts, and solubility: Li+, Na+, K+, Rb+,F¯, ¯Cl, Br¯, I¯

Popis výsledku v původním jazyce

We develop and study polarizable microscopic models, force fields, for molecular simulations of alkalihalide electrolyte aqueous solutions, their crystals, and phase equilibria. We start from the AH/BK3 force fields of Kiss and Baranyai (P. T. Kiss and A. A. Baranyai, J. Chem. Phys. 2014, 141, 114501), which we refine using an approach for determining ion-ion interaction parameters, directly targeting experimental values of the lattice energy, pressure at a given density, and bulk and shear moduli of anhydrous electrolyte crystals. We apply the approach to 16 alkali-halide salts crystallizing in the face-centered cubic rock salt structure. As a result, we obtain force fields which predict rather accurately properties of crystals including their chemical potentials, properties of aqueous solutions including their static permittivity, and aqueous solubility. The force fields can thus find applications in molecular simulations of alkalihalide aqueous electrolytes, their interfaces, phase equilibria, metastable states, and other cases where less accurate models may exhibit various undesirable features such as excessive ion pairing, spurious precipitation, or incorrect low mobility.

Název v anglickém jazyce

Polarizable force fields for accurate molecular simulations of aqueoussolutions of electrolytes, crystalline salts, and solubility: Li+, Na+, K+, Rb+,F¯, ¯Cl, Br¯, I¯

Popis výsledku anglicky

We develop and study polarizable microscopic models, force fields, for molecular simulations of alkalihalide electrolyte aqueous solutions, their crystals, and phase equilibria. We start from the AH/BK3 force fields of Kiss and Baranyai (P. T. Kiss and A. A. Baranyai, J. Chem. Phys. 2014, 141, 114501), which we refine using an approach for determining ion-ion interaction parameters, directly targeting experimental values of the lattice energy, pressure at a given density, and bulk and shear moduli of anhydrous electrolyte crystals. We apply the approach to 16 alkali-halide salts crystallizing in the face-centered cubic rock salt structure. As a result, we obtain force fields which predict rather accurately properties of crystals including their chemical potentials, properties of aqueous solutions including their static permittivity, and aqueous solubility. The force fields can thus find applications in molecular simulations of alkalihalide aqueous electrolytes, their interfaces, phase equilibria, metastable states, and other cases where less accurate models may exhibit various undesirable features such as excessive ion pairing, spurious precipitation, or incorrect low mobility.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA19-05696S" target="_blank" >GA19-05696S: Vlastnosti teplosměnných tekutin na bázi vody při extrémních podmínkách</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

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

363

Číslo periodika v rámci svazku

Sep 15

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

14

Strana od-do

119659

Kód UT WoS článku

000821780500005

EID výsledku v databázi Scopus

2-s2.0-85132855853