Product Details of 7791-11-9《Polarizable force fields for accurate molecular simulations of aqueous solutions of electrolytes, crystalline salts, and solubility: Li+, Na+, K+, Rb+, F–, Cl–, Br–, I–》 was published in 2022. The authors were Dockal, Jan;Lisal, Martin;Moucka, Filip, and the article was included in《Journal of Molecular Liquids》. The author mentioned the following in the article:
We develop and study polarizable microscopic models, force fields, for mol. simulations of alkali-halide electrolyte aqueous solutions, their crystals, and phase equilibrium 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 exptl. values of the lattice energy, pressure at a given d., 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 chem. potentials, properties of aqueous solutions including their static permittivity, and aqueous solubility The force fields can thus find applications in mol. simulations of alkali-halide aqueous electrolytes, their interfaces, phase equilibrium, 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.Rubidiumchloride (cas: 7791-11-9) were involved in the experimental procedure.
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Reference:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics