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Statistical field theory for polar fluids

Zhuang, Bilin and Wang, Zhen-Gang (2018) Statistical field theory for polar fluids. Journal of Chemical Physics, 149 (12). Art. No. 124108. ISSN 0021-9606. doi:10.1063/1.5046511. https://resolver.caltech.edu/CaltechAUTHORS:20180926-103709613

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Abstract

Using a variational field-theoretic approach, we derive a theory for polar fluids. The theory naturally accounts for the reaction field without resorting to the cavity construct and leads to a simple formula for the dielectric constant in terms of the molecular dipole moment and density. We apply our formula to calculate the dielectric constants of nonpolarizable liquid models for more than a hundred small molecules without using any adjustable parameters. Our formula predicts dielectric constants of these nonpolarizable liquid models more accurately than the Onsager theory and previous field-theoretic dielectric theories, as demonstrated by the closer agreement to the simulation results. The general theory also yields the free energy, which can describe the response of polar fluids under applied electric fields.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1063/1.5046511DOIArticle
ORCID:
AuthorORCID
Zhuang, Bilin0000-0003-2934-4264
Wang, Zhen-Gang0000-0002-3361-6114
Additional Information:© 2018 Published by AIP Publishing. Received 28 June 2018; accepted 3 September 2018; published online 26 September 2018. We thank Issei Nakamura, Rui Wang, Kevin Shen, Jian Jiang, Nayef Alsaifi, and Pengfei Zhang for helpful discussions. B.Z. gratefully acknowledges the support by an A-STAR fellowship. Acknowledgement is also made to the donors of the American Chemical Society Petroleum Research Fund for partial support of this research.
Funders:
Funding AgencyGrant Number
Agency for Science, Technology and Research (A*STAR)UNSPECIFIED
American Chemical Society Petroleum Research FundUNSPECIFIED
Issue or Number:12
DOI:10.1063/1.5046511
Record Number:CaltechAUTHORS:20180926-103709613
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180926-103709613
Official Citation:Statistical field theory for polar fluids. Bilin Zhuang and Zhen-Gang Wang. The Journal of Chemical Physics 2018 149:12
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:89956
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:26 Sep 2018 17:48
Last Modified:16 Nov 2021 00:39

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