Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property.

ABSTRACT: In this work, we computed electrical conductivities under ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge q = ±1 e) do not reproduce the experimental values of electrical conductivities, viscosities, and diffusion coefficients. Recently, we proposed the idea of using different charges to describe the potential energy surface (PES) and the dipole moment surface (DMS). In this work, we implement this concept. The equilibrium trajectories required to evaluate electrical conductivities (within linear response theory) were obtained by using scaled charges (with the value q = ±0.75 e) to describe the PES. The potential parameters were those of the Madrid-Transport force field, which accurately de

SUBMITTER: Blazquez S 

PROVIDER: S-EPMC10448725 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature