Bulk simulation of polar liquids in spherical symmetry.
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1582062
- author
- Stenhammar, Joakim LU ; Linse, Per LU and Karlström, Gunnar LU
- organization
- publishing date
- 2010
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 132
- issue
- 10
- article number
- 104507
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- wos:000275589700032
- pmid:20232971
- scopus:77949639421
- pmid:20232971
- ISSN
- 0021-9606
- DOI
- 10.1063/1.3352423
- 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
- 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
- 2016-04-01 10:21:54
- date last changed
- 2023-03-17 04:29:14
@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.}},
author = {{Stenhammar, Joakim and Linse, Per and Karlström, Gunnar}},
issn = {{0021-9606}},
language = {{eng}},
number = {{10}},
publisher = {{American Institute of Physics (AIP)}},
series = {{Journal of Chemical Physics}},
title = {{Bulk simulation of polar liquids in spherical symmetry.}},
url = {{https://lup.lub.lu.se/search/files/1782757/1977760.pdf}},
doi = {{10.1063/1.3352423}},
volume = {{132}},
year = {{2010}},
}