2009
DOI: 10.1088/0953-8984/21/25/255901
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Numerical studies of nonlocal electrostatic effects on the sub-nanoscale

Abstract: We study nonlocal electrostatics in inhomogeneous dielectric environments on the sub-nanometer scale using a recently introduced polarization energy functional. This functional is able to generate a wavevector-dependent dielectric function ϵ(q) that reflects local correlations in the medium's polarization. Its longitudinal component either decays continuously from its macroscopic continuum value to one at large q, or additionally exhibits two poles with a negative band at intermediate wavevectors (overscreenin… Show more

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Cited by 16 publications
(15 citation statements)
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“…Here, the permittivity ε describes the electronic polarizability of the ions (for RTIL) as well as (in the case of electrolytes) the dielectric relaxation of the solvent. There is an extensive literature on nonlocal electrostatic models of the form, D(r) = dr ′ ε(r, r ′ )E(r ′ ), mainly focused on describing the nanoscale dielectric response of water [47][48][49][50]. In this work, we take a very different approach because our aim is to model the transient formation of correlated ion pairs of opposite sign (zwitterions), which act as dipoles and contribute to the nanoscale dielectric response of strongly correlated ionic liquids.…”
Section: B Nonlocal Electrostatics For Correlationsmentioning
confidence: 99%
“…Here, the permittivity ε describes the electronic polarizability of the ions (for RTIL) as well as (in the case of electrolytes) the dielectric relaxation of the solvent. There is an extensive literature on nonlocal electrostatic models of the form, D(r) = dr ′ ε(r, r ′ )E(r ′ ), mainly focused on describing the nanoscale dielectric response of water [47][48][49][50]. In this work, we take a very different approach because our aim is to model the transient formation of correlated ion pairs of opposite sign (zwitterions), which act as dipoles and contribute to the nanoscale dielectric response of strongly correlated ionic liquids.…”
Section: B Nonlocal Electrostatics For Correlationsmentioning
confidence: 99%
“…Early major demonstrations of the importance of nonlocality came from Warshel and collaborators, whose protein-dipoles-Langevin-dipoles (PDLD) model [2,24] did not use continuum dielectric theory, but did appropriately account for the fact that water molecules have finite size and exhibit nonlinear saturation at high field stengths. The physiological importance of ion-channel proteins has motivated nonlocal studies of selectivity [25,26], and nonlocal models of electrolyte solutions are significantly more accurate than local ones [27]. Because many biological processes involve the approach of cell membranes to one another, nonlocal electrostatics have been widely used [28].…”
Section: Introductionmentioning
confidence: 99%
“…(19) depends on the properties of operator A, Eq. (18). We demonstrate that A is diagonalizable and that its eigenvalues are real and bounded by the extremal dielectric constants contained in the system.…”
Section: Properties Of the Operator Amentioning
confidence: 87%