Classical van der Waals interactions between spherical bodies of dipolar fluid
Stenhammar, Joakim LU and Trulsson, Martin LU
(2011)
In Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)
84(1).
- Abstract
- The van der Waals interaction free energy Aint between two spherical bodies of Stockmayer fluid across a
vacuum is calculated using molecular simulations and classical perturbation theory. The results are decomposed
into their electrostatic and Lennard-Jones parts, and the former is shown to agree excellently with predictions from
dielectric continuum theory. Aint is decomposed into its energetic and entropic contributions and the results are
compared with analytical predictions. Finally, we expand the electrostatic part of Aint in a multipole expansion,
and show that the surprisingly good agreement between the molecular and continuum descriptions is likely due to
a cancellation of... (More) - The van der Waals interaction free energy Aint between two spherical bodies of Stockmayer fluid across a
vacuum is calculated using molecular simulations and classical perturbation theory. The results are decomposed
into their electrostatic and Lennard-Jones parts, and the former is shown to agree excellently with predictions from
dielectric continuum theory. Aint is decomposed into its energetic and entropic contributions and the results are
compared with analytical predictions. Finally, we expand the electrostatic part of Aint in a multipole expansion,
and show that the surprisingly good agreement between the molecular and continuum descriptions is likely due to
a cancellation of errors coming from the neglect of the discrete nature of the fluid within the dielectric description. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/2059943
- author
- Stenhammar, Joakim
LU
and Trulsson, Martin
LU
- organization
- publishing date
- 2011
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)
- volume
- 84
- issue
- 1
- article number
- 011117
- publisher
- American Physical Society
- external identifiers
-
- wos:000293413000002
- scopus:79961145524
- pmid:21867123
- ISSN
- 1539-3755
- DOI
- 10.1103/PhysRevE.84.011117
- 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: Physical Chemistry 1 (S) (011001006), Theoretical Chemistry (S) (011001039)
- id
- e7fbe39e-9a46-49a4-b33d-57ac08b41354 (old id 2059943)
- alternative location
- http://link.aps.org/doi/10.1103/PhysRevE.84.011117
- date added to LUP
- 2016-04-01 10:17:04
- date last changed
- 2023-01-02 03:03:51
@article{e7fbe39e-9a46-49a4-b33d-57ac08b41354,
abstract = {{The van der Waals interaction free energy Aint between two spherical bodies of Stockmayer fluid across a<br/><br>
vacuum is calculated using molecular simulations and classical perturbation theory. The results are decomposed<br/><br>
into their electrostatic and Lennard-Jones parts, and the former is shown to agree excellently with predictions from<br/><br>
dielectric continuum theory. Aint is decomposed into its energetic and entropic contributions and the results are<br/><br>
compared with analytical predictions. Finally, we expand the electrostatic part of Aint in a multipole expansion,<br/><br>
and show that the surprisingly good agreement between the molecular and continuum descriptions is likely due to<br/><br>
a cancellation of errors coming from the neglect of the discrete nature of the fluid within the dielectric description.}},
author = {{Stenhammar, Joakim and Trulsson, Martin}},
issn = {{1539-3755}},
language = {{eng}},
number = {{1}},
publisher = {{American Physical Society}},
series = {{Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)}},
title = {{Classical van der Waals interactions between spherical bodies of dipolar fluid}},
url = {{https://lup.lub.lu.se/search/files/1712199/2059944.pdf}},
doi = {{10.1103/PhysRevE.84.011117}},
volume = {{84}},
year = {{2011}},
}