Widom insertion method in simulations with Ewald summation

dc.contributor.author	Bakhshandeh, Amin	pt_BR
dc.contributor.author	Levin, Yan	pt_BR
dc.date.accessioned	2024-02-27T04:58:04Z	pt_BR
dc.date.issued	2022	pt_BR
dc.identifier.issn	0021-9606	pt_BR
dc.identifier.uri	http://hdl.handle.net/10183/272216	pt_BR
dc.description.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.	en
dc.format.mimetype	application/pdf	pt_BR
dc.language.iso	eng	pt_BR
dc.relation.ispartof	The journal of chemical physics. New York. Vol. 156, no. 13 (Apr. 2022), 134110, 9 p.	pt_BR
dc.rights	Open Access	en
dc.subject	Somatório de Ewald	pt_BR
dc.subject	Potencial químico	pt_BR
dc.subject	Método de Monte Carlo	pt_BR
dc.title	Widom insertion method in simulations with Ewald summation	pt_BR
dc.type	Artigo de periódico	pt_BR
dc.identifier.nrb	001147812	pt_BR
dc.type.origin	Estrangeiro	pt_BR

Este item está licenciado na Creative Commons License