Water self-diffusion coefficients in aqueous solutions of alkali-halide salts measured as a function of salt concentration strongly depend on salt constituents. For example, consider two salts, NaCl and KCl; the experiments show that while the water self-diffusion in NaCl solution decreases as a function of salt concentration, the diffusion of water in KCl initially increases, as the concentration rises to 2M, and than slowly declines towards the value corresponding to diffusion in pure bulk water. I will discuss results from simulations that study water self-diffusion in these salts using different force-fields: two-body additive, many-body polarizable, and polarizable with explicit inclusion of charge transfer. The simulations that use force field with explicit charge-transfer provide results that are in a nice agreement with experiments.

Role of explicit charge transfer in force field used for simulations of aqueous salt solutions

ACS Spring 2022

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