Widom insertion method in simulations with Ewald summation
arXiv:2203.09625 · doi:10.1063/5.0085527
Abstract
We discuss the application of Widom insertion method for calculation of the chemical potential of individual ions in computer simulations with Ewald summation. Two approaches are considered. In the first approach, an individual ion is inserted into a periodically replicated overall charge neutral system representing an electrolyte solution. In the second approach an inserted ion is also periodically replicated, leading to the violation of the overall charge neutrality. This requires an introduction of an additional neutralizing background. We find that the second approach leads to a much better agreement with the results of grand canonical Monte Carlo simulation for the total chemical potential of a neutral ionic cluster.
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Cited by in corpus (5)
- Theory of Charge Regulation of Colloidal Particles in Electrolyte Solutions
- Systematic incorporation of the ionic hard-core size into the Debye-Huckel theory via the cumulant expansion of the Schwinger-Dyson equations
- Interaction between two overall neutral charged microscopically patterned surfaces
- Self-consistent electrostatic formalism of bulk electrolytes based on the asymmetric treatment of the short- and long-range ion interactions
- Unified microscopic theory of equilibrium thermodynamics and ion association in aqueous and non-aqueous electrolytes with explicit hard-core size