Nonprimitive Model Electrolyte Solutions: Comprehensive Data from Monte Carlo Simulations

Abstract

We report molecular simulation data for the Helmholtz energy, the internal energy, and the constant-volume heat capacity of nonprimitive model electrolyte solutions, that is, mixtures of charged and nonpolarizable dipolar hard spheres. We consider model electrolyte solutions where positively and negatively charged particles and the dipolar solvent particles all have the same hard-sphere diameter. For a range of dimensionless density, 0.05 ≤ ρ* ≤ 1.0, we consider fluids with dimensionless dipole moments up to μ*2 ≤ 4. The dimensionless charge has a range of 25 ≤ q*2 ≤ 150, and the total mole fraction of ions covers a range of 0.002 ≤ x ≤ 0.12.