Activity coefficients of individual ions in LaCl3 from the II+IW theory

• Published in: Molecular physics Vol. 115; no. 9-12; pp. 1245 - 1252
• Main Authors: Valiskó, Mónika, Boda, Dezső
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis 18.06.2017; Taylor & Francis Ltd
• Subjects: activity coefficient; Activity coefficients; Computation; Computer simulation; Electrolytes; Hydration; Mathematical models; Monte Carlo; Monte Carlo simulation; Solvation

We investigate the individual activity coefficients of ions in LaCl 3 using our theory that is based on the competition of ion-ion (II) and ion-water (IW) interactions. The II term is computed from Grand Canonical Monte Carlo simulations on the basis of the implicit solvent model of electrolytes usi...