Journal ArticleDOI
Structure of Dielectric Fluids. I. The Two‐Particle Distribution Function of Polar Fluids
Gerard Nienhuis,John M. Deutch +1 more
TLDR
In this article, it is shown that when an arbitrary external field is applied, the constitutive relation P=(e−1)/4 πE between the local polarization and the local macroscopic electric field is valid under some completely acceptable restrictions.Abstract:
A molecular fluid of identical molecules with a rigid dipole moment in an arbitrarily shaped volume is considered. The volume may or may not be embedded in a dielectric continuum. It is shown that when an arbitrary external field is applied, the constitutive relation P=(e−1)/4 πE between the local polarization and the local macroscopic electric field is valid under some completely acceptable restrictions. In the establishment of this relation a crucial role is played by a long‐range part of the two‐particle correlation function, for which an explicit expression is obtained. One term in this long‐range part is explicitly dependent on the shape of the sample volume and on the surroundings. The resulting dielectric constant of the molecular fluid can be formally expressed in only the local interactions of the molecules and is thus independent of the surroundings and the shape of the sample.read more
Citations
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Journal ArticleDOI
Theoretical and computational models of biological ion channels
TL;DR: The goal of this review is to establish a broad and rigorous theoretical framework to describe ion permeation through biological channels on the basis of the statistical mechanical projection-operator formalism of Mori and Zwanzig.
Book ChapterDOI
A Consistent Molecular Treatment of Dielectric Phenomena
Paul A. Madden,Daniel Kivelson +1 more
TL;DR: In this article, the constant dielectrique and permittivite des molecules a l'etat liquide are discussed, as well as the permittivity of the molecules.
Journal ArticleDOI
Dielectric permittivity profiles of confined polar fluids.
TL;DR: An unexpected finding of the present analysis is the formation of "electrostatic double layers" signaled by a dramatic overscreening of an externally applied field inside the polar fluid close to an interface.
Journal ArticleDOI
Solvation of complex molecules in a polar liquid: An integral equation theory
Dmitrii Beglov,Benoît Roux +1 more
TL;DR: In this paper, a statistical mechanical integral equation theory is developed to describe the average structure of a polar liquid around a complex molecular solute of irregular shape, which is formulated in threedimensional Cartesian coordinates from the hypernetted chain (HNC) equation for a solute at infinite dilution.
Journal ArticleDOI
An integral equation theory for the dense dipolar hard-sphere fluid
TL;DR: In this article, an integral equation theory based upon a simple linearization of the hypernetted-chain closure approximation is solved numerically for dipolar hard spheres, and the pair-correlation function and thermodynamic properties are found to be in excellent agreement with Monte Carlo results.
References
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Journal ArticleDOI
The Dielectric Polarization of Polar Liquids
TL;DR: In this paper, an extension of the Onsager theory of dielectric polarization is presented, which is applied to liquid water under the assumption of tetrahedral coordination and directed bonds between neighboring molecules.