Many-body polarization, a cause of asymmetric solvation of ions and quadrupoles
(2007) In Journal of Chemical Theory and Computation 3(6). p.1993-2001- Abstract
- Three models are used to study the effect of many-body polarization in the solvation of non-dipolar molecules and ions in water. Two of the models are very simplified and are used to show a number of basic principles of correlation of solvent degrees of freedom and asymmetric solvent structures. These principles are used to interpret results from the third model: an accurate simulation of para-benzoquinone (PBQ) in aqueous solution with a combined quantum chemical statistical mechanical solvent model with an explicit solvent. It is found that nonzero polarizability of PBQ introduces correlation in the solvent degrees of freedom through the many-body nature of the polarization. The fluctuating electric field from the solvent on the solute... (More)
- Three models are used to study the effect of many-body polarization in the solvation of non-dipolar molecules and ions in water. Two of the models are very simplified and are used to show a number of basic principles of correlation of solvent degrees of freedom and asymmetric solvent structures. These principles are used to interpret results from the third model: an accurate simulation of para-benzoquinone (PBQ) in aqueous solution with a combined quantum chemical statistical mechanical solvent model with an explicit solvent. It is found that nonzero polarizability of PBQ introduces correlation in the solvent degrees of freedom through the many-body nature of the polarization. The fluctuating electric field from the solvent on the solute increases in magnitude with the correlation. Solvent effects are hence modified. This correlation is not described within the mean-field approximation. In practice, the correlation will show up as an increased probability for asymmetric solvation of the molecule. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/969065
- author
- Öhrn, Anders LU and Karlström, Gunnar LU
- organization
- publishing date
- 2007
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Theory and Computation
- volume
- 3
- issue
- 6
- pages
- 1993 - 2001
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- wos:000251024200010
- scopus:36749099534
- pmid:26636196
- ISSN
- 1549-9618
- DOI
- 10.1021/ct700022b
- 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)
- id
- 547bd90e-ffb2-44fa-8346-5d993e40de2a (old id 969065)
- date added to LUP
- 2016-04-01 12:18:49
- date last changed
- 2023-04-05 07:23:43
@article{547bd90e-ffb2-44fa-8346-5d993e40de2a,
abstract = {{Three models are used to study the effect of many-body polarization in the solvation of non-dipolar molecules and ions in water. Two of the models are very simplified and are used to show a number of basic principles of correlation of solvent degrees of freedom and asymmetric solvent structures. These principles are used to interpret results from the third model: an accurate simulation of para-benzoquinone (PBQ) in aqueous solution with a combined quantum chemical statistical mechanical solvent model with an explicit solvent. It is found that nonzero polarizability of PBQ introduces correlation in the solvent degrees of freedom through the many-body nature of the polarization. The fluctuating electric field from the solvent on the solute increases in magnitude with the correlation. Solvent effects are hence modified. This correlation is not described within the mean-field approximation. In practice, the correlation will show up as an increased probability for asymmetric solvation of the molecule.}},
author = {{Öhrn, Anders and Karlström, Gunnar}},
issn = {{1549-9618}},
language = {{eng}},
number = {{6}},
pages = {{1993--2001}},
publisher = {{The American Chemical Society (ACS)}},
series = {{Journal of Chemical Theory and Computation}},
title = {{Many-body polarization, a cause of asymmetric solvation of ions and quadrupoles}},
url = {{http://dx.doi.org/10.1021/ct700022b}},
doi = {{10.1021/ct700022b}},
volume = {{3}},
year = {{2007}},
}