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 written by Dockal, Jan;Lisal, Martin;Moucka, Filip. And the article was included in Journal of Molecular Liquids in 2022.Application In Synthesis of Lithium chloride The following contents are mentioned 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. This study involved multiple reactions and reactants, such as Lithium chloride (cas: 7447-41-8Application In Synthesis of Lithium chloride).
Lithium chloride (cas: 7447-41-8) belongs to organic chlorides. Organochlorines stimulate the central nervous system and cause convulsions, tremor, nausea, and mental confusion. Examples are dichlorodiphenyltrichloroethane (DDT), chlordane, lindane, endosulfan, and dieldrin. Alkyl chlorides readily react with amines to give substituted amines. Alkyl chlorides are substituted by softer halides such as the iodide in the Finkelstein reaction.Application In Synthesis of Lithium chloride
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics