Year: 2022
Type: article
Abstract: We discuss the application of the 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 the 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.
Source: The Journal of Chemical Physics
DOI: 10.1063/5.0085527
Authors: Amin Bakhshandeh, Yan Levin
Institution: Universidade Federal do Rio Grande do Sul
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4220918511