Molecular dynamics simulations of the dielectric constants of salt-free and salt-doped polar solvents

CJ Shock and MJ Stevens and AL Frischknecht and I Nakamura, JOURNAL OF CHEMICAL PHYSICS, 159, 134507 (2023).

DOI: 10.1063/5.0165481

We develop a Stockmayer fluid model that accounts for the dielectric responses of polar solvents (water, MeOH, EtOH, acetone, 1-propanol, DMSO, and DMF) and NaCl solutions. These solvent molecules are represented by Lennard-Jones (LJ) spheres with permanent dipole moments and the ions by charged LJ spheres. The simulated dielectric constants of these liquids are comparable to experimental values, including the substantial decrease in the dielectric constant of water upon the addition of NaCl. Moreover, the simulations predict an increase in the dielectric constant when considering the influence of ion translations in addition to the orientation of permanent dipoles.

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