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Nondielectric long-range solvation of polar liquids in cubic symmetry

Stenhammar, Joakim LU ; Linse, Per LU and Karlström, Gunnar LU (2009) In Journal of Chemical Physics 131(16).
Abstract
Long-range solvation properties of strongly coupled dipolar systems simulated using the Ewald and reaction field methods are assessed by using electric fluctuation formulas for a dielectric medium. Some components of the fluctuating electric multipole moments are suppressed, whereas other components are favored as the boundary of the simulation box is approached. An analysis of electrostatic interactions in a periodic cubic system suggests that these structural effects are due to the periodicity embedded in the Ewald method. Furthermore, the results obtained using the reaction field method are very similar to those obtained using the Ewald method, an effect which we attribute to the use of toroidal boundary conditions in the former case.... (More)
Long-range solvation properties of strongly coupled dipolar systems simulated using the Ewald and reaction field methods are assessed by using electric fluctuation formulas for a dielectric medium. Some components of the fluctuating electric multipole moments are suppressed, whereas other components are favored as the boundary of the simulation box is approached. An analysis of electrostatic interactions in a periodic cubic system suggests that these structural effects are due to the periodicity embedded in the Ewald method. Furthermore, the results obtained using the reaction field method are very similar to those obtained using the Ewald method, an effect which we attribute to the use of toroidal boundary conditions in the former case. Thus, the long-range solvation properties of polar liquids simulated using either of the two methods are nondielectric in their character. (C) 2009 American Institute of Physics. [doi:10.1063/1.3250941] (Less)
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publication status
published
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in
Journal of Chemical Physics
volume
131
issue
16
article number
164507
publisher
American Institute of Physics (AIP)
external identifiers
  • wos:000271358400044
  • scopus:72049109191
ISSN
0021-9606
DOI
10.1063/1.3250941
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039), Physical Chemistry 1 (S) (011001006)
id
f81e8380-0ac6-40d2-9e2b-29c2c70402c4 (old id 1505026)
alternative location
http://jcp.aip.org/resource/1/jcpsa6/v131/i16/p164507_s1
date added to LUP
2016-04-01 12:36:55
date last changed
2021-03-03 05:42:56
@article{f81e8380-0ac6-40d2-9e2b-29c2c70402c4,
  abstract     = {Long-range solvation properties of strongly coupled dipolar systems simulated using the Ewald and reaction field methods are assessed by using electric fluctuation formulas for a dielectric medium. Some components of the fluctuating electric multipole moments are suppressed, whereas other components are favored as the boundary of the simulation box is approached. An analysis of electrostatic interactions in a periodic cubic system suggests that these structural effects are due to the periodicity embedded in the Ewald method. Furthermore, the results obtained using the reaction field method are very similar to those obtained using the Ewald method, an effect which we attribute to the use of toroidal boundary conditions in the former case. Thus, the long-range solvation properties of polar liquids simulated using either of the two methods are nondielectric in their character. (C) 2009 American Institute of Physics. [doi:10.1063/1.3250941]},
  author       = {Stenhammar, Joakim and Linse, Per and Karlström, Gunnar},
  issn         = {0021-9606},
  language     = {eng},
  number       = {16},
  publisher    = {American Institute of Physics (AIP)},
  series       = {Journal of Chemical Physics},
  title        = {Nondielectric long-range solvation of polar liquids in cubic symmetry},
  url          = {https://lup.lub.lu.se/search/files/2995320/1977766.pdf},
  doi          = {10.1063/1.3250941},
  volume       = {131},
  year         = {2009},
}