PL EN


Preferencje help
Widoczny [Schowaj] Abstrakt
Liczba wyników
2017 | 5 | 1 | 40-57
Tytuł artykułu

Comparative Assessment of Nonlocal Continuum Solvent Models Exhibiting Overscreening

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
Nonlocal continua have been proposed to offer a more realistic model for the electrostatic response of solutions such as the electrolyte solvents prominent in biology and electrochemistry. In this work, we review three nonlocal models based on the Landau-Ginzburg framework which have been proposed but not directly compared previously, due to different expressions of the nonlocal constitutive relationship. To understand the relationships between these models and the underlying physical insights from which they are derive, we situate these models into a single, unified Landau-Ginzburg framework. One of the models offers the capacity to interpret how temperature changes affect dielectric response, and we note that the variations with temperature are qualitatively reasonable even though predictions at ambient temperatures are not quantitatively in agreement with experiment. Two of these models correctly reproduce overscreening (oscillations between positive and negative polarization charge densities), and we observe small differences between them when we simulate the potential between parallel plates held at constant potential. These computations require reformulating the two models as coupled systems of local partial differential equations (PDEs), and we use spectral methods to discretize both problems. We propose further assessments to discriminate between the models, particularly in regards to establishing boundary conditions and comparing to explicit-solvent molecular dynamics simulations.
Słowa kluczowe
Wydawca
Rocznik
Tom
5
Numer
1
Strony
40-57
Opis fizyczny
Daty
wydano
2017-01-01
otrzymano
2016-09-13
zaakceptowano
2017-04-03
online
2017-05-03
Twórcy
autor
  • Department of Mechanical and Industrial Engineering, Northeastern University, Boston, Massachusetts 02115,
  • Department of Mechanical and Industrial Engineering, Northeastern University, Boston, Massachusetts 02115,, j.bardhan@neu.edu
Bibliografia
Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.doi-10_1515_mlbmb-2017-0004
JavaScript jest wyłączony w Twojej przeglądarce internetowej. Włącz go, a następnie odśwież stronę, aby móc w pełni z niej korzystać.