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

Result code in 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>
Alternative codes found
RIV/44555601:13440/22:43897042
Result on the web
<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>

Result language
angličtina
Original language name
Polarizable force fields for accurate molecular simulations of aqueoussolutions of electrolytes, crystalline salts, and solubility: Li+, Na+, K+, Rb+,F¯, ¯Cl, Br¯, I¯
Original language description
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.
Czech name
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Czech description
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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
10403 - Physical chemistry

Project
<a href="/en/project/GA19-05696S" target="_blank" >GA19-05696S: Properties of water-based heat transfer fluids under extreme conditions</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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