Nondielectric long-range solvation of polar liquids in cubic symmetry
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1505026
- author
- Stenhammar, Joakim LU ; Linse, Per LU and Karlström, Gunnar LU
- organization
- publishing date
- 2009
- type
- Contribution to journal
- publication status
- published
- subject
- 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
- 2023-01-03 19:09:32
@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}},
}