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Bulk simulation of polar liquids in spherical symmetry.

Stenhammar, Joakim LU ; Linse, Per LU and Karlström, Gunnar LU (2010) In Journal of Chemical Physics 132(10).
Abstract
Molecular simulations of strongly coupled dipolar systems of varying size have been carried out, using particles confined inside a dielectric cavity and an image charge approach to treat the dielectric response from the surroundings. A simple method using penalty functions was employed to create an isotropic and homogeneous distribution of particles inside the cavity. The dielectric response of the molecular system was found to increase as the number of particles N was increased. Nevertheless, a significant surface effect remained even for the largest systems (N=10,000), manifesting itself through a decrease in the dielectric constant of the system as the confining surface was approached. The surface effect was significantly reduced by... (More)
Molecular simulations of strongly coupled dipolar systems of varying size have been carried out, using particles confined inside a dielectric cavity and an image charge approach to treat the dielectric response from the surroundings. A simple method using penalty functions was employed to create an isotropic and homogeneous distribution of particles inside the cavity. The dielectric response of the molecular system was found to increase as the number of particles N was increased. Nevertheless, a significant surface effect remained even for the largest systems (N=10,000), manifesting itself through a decrease in the dielectric constant of the system as the confining surface was approached. The surface effect was significantly reduced by using a negative dielectric constant of the surrounding dielectric medium, although accomplishing a full dielectric solvation of the molecular system was not possible. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
132
issue
10
publisher
American Institute of Physics
external identifiers
  • wos:000275589700032
  • pmid:20232971
  • scopus:77949639421
ISSN
0021-9606
DOI
10.1063/1.3352423
language
English
LU publication?
yes
id
69a754ac-93e1-412c-9747-d9539818556c (old id 1582062)
alternative location
http://jcp.aip.org/resource/1/jcpsa6/v132/i10/p104507_s1
date added to LUP
2010-04-21 11:54:47
date last changed
2018-05-29 09:41:33
@article{69a754ac-93e1-412c-9747-d9539818556c,
  abstract     = {Molecular simulations of strongly coupled dipolar systems of varying size have been carried out, using particles confined inside a dielectric cavity and an image charge approach to treat the dielectric response from the surroundings. A simple method using penalty functions was employed to create an isotropic and homogeneous distribution of particles inside the cavity. The dielectric response of the molecular system was found to increase as the number of particles N was increased. Nevertheless, a significant surface effect remained even for the largest systems (N=10,000), manifesting itself through a decrease in the dielectric constant of the system as the confining surface was approached. The surface effect was significantly reduced by using a negative dielectric constant of the surrounding dielectric medium, although accomplishing a full dielectric solvation of the molecular system was not possible.},
  articleno    = {104507},
  author       = {Stenhammar, Joakim and Linse, Per and Karlström, Gunnar},
  issn         = {0021-9606},
  language     = {eng},
  number       = {10},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Bulk simulation of polar liquids in spherical symmetry.},
  url          = {http://dx.doi.org/10.1063/1.3352423},
  volume       = {132},
  year         = {2010},
}