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Published September 28, 2018 | Supplemental Material + Published
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Statistical field theory for polar fluids


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.

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.

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Published - 1.5046511.pdf

Supplemental Material - DRGF_supplementary_v2.pdf


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August 19, 2023
October 18, 2023