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dc.contributor.authorSantos, Alexandre Pereira dospt_BR
dc.contributor.authorGirotto, Matheuspt_BR
dc.contributor.authorLevin, Yanpt_BR
dc.date.accessioned2017-07-05T02:42:23Zpt_BR
dc.date.issued2016pt_BR
dc.identifier.issn0021-9606pt_BR
dc.identifier.urihttp://hdl.handle.net/10183/163717pt_BR
dc.description.abstractWe present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged walls from the electrostatic potential of electrolyte. The electric field produced by the 3d periodic images of the walls is constant inside the simulation cell, with the field produced by the transverse images of the charged plates canceling out. The non-neutral confined electrolyte in an external potential can be simulated using 3d Ewald summation with a suitable renormalization of the electrostatic energy, to remove a divergence, and a correction that accounts for the conditional convergence of the resulting lattice sum. The new algorithm is at least an order of magnitude more rapid than the usual simulation methods for the slab geometry and can be further sped up by adopting a particle–particle particle–mesh approach.en
dc.format.mimetypeapplication/pdfpt_BR
dc.language.isoengpt_BR
dc.relation.ispartofThe journal of chemical physics. New York. Vol. 144, no. 14 (Apr. 2016), 144103, 7 p.pt_BR
dc.rightsOpen Accessen
dc.subjectEletrólitospt_BR
dc.subjectEletrostáticapt_BR
dc.titleSimulations of Coulomb systems with slab geometry using an efficient 3D Ewald summation methodpt_BR
dc.typeArtigo de periódicopt_BR
dc.identifier.nrb001019542pt_BR
dc.type.originEstrangeiropt_BR


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