Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions
dc.contributor.author | Santos, Alexandre Pereira dos | pt_BR |
dc.contributor.author | Girotto, Matheus | pt_BR |
dc.contributor.author | Levin, Yan | pt_BR |
dc.date.accessioned | 2019-01-19T02:34:07Z | pt_BR |
dc.date.issued | 2017 | pt_BR |
dc.identifier.issn | 0021-9606 | pt_BR |
dc.identifier.uri | http://hdl.handle.net/10183/187946 | pt_BR |
dc.description.abstract | We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of the Poisson equation using periodic Green functions. It is shown that the electrostatic energy arising from the surface polarization can be decoupled from the energy due to the direct Coulomb interaction between the ions. This allows us to combine an efficient Ewald summation method, or any other fast method for summing over the replicas, with the polarization contribution calculated using Green function techniques.We apply the method to calculate density profiles of ions confined between the charged dielectric and metal surfaces. | 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. 147, no. 18 (Nov. 2017), 184105, 7 p. | pt_BR |
dc.rights | Open Access | en |
dc.subject | Funcoes de green | pt_BR |
dc.subject | Eletrostática | pt_BR |
dc.title | Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions | pt_BR |
dc.type | Artigo de periódico | pt_BR |
dc.identifier.nrb | 001055207 | pt_BR |
dc.type.origin | Estrangeiro | pt_BR |
Este item está licenciado na Creative Commons License
-
Artigos de Periódicos (39149)Ciências Exatas e da Terra (5955)