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

0558698 - ÚCHP 2023 RIV NL eng J - Článek v odborném periodiku
Dočkal, J. - Lísal, Martin - Moučka, F.
Polarizable force fields for accurate molecular simulations of aqueoussolutions of electrolytes, crystalline salts, and solubility: Li+, Na+, K+, Rb+,F¯, ¯Cl, Br¯, I¯.
Journal of Molecular Liquids. Roč. 363, Sep 15 (2022), č. článku 119659. ISSN 0167-7322. E-ISSN 1873-3166
Institucionální podpora: RVO:67985858
Klíčová slova: molecular simulation * alkali halide * polarizable
Obor OECD: Physical chemistry
Impakt faktor: 6, rok: 2022
Způsob publikování: Open access s časovým embargem

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.
Trvalý link: http://hdl.handle.net/11104/0332262