Dielectric constant of water in the interface

Mohammadhasan Dinpajooh, Dmitry Matyushov

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

We define the dielectric constant (susceptibility) that should enter the Maxwell boundary value problem when applied to microscopic dielectric interfaces polarized by external fields. The dielectric constant (susceptibility) of the interface is defined by exact linear-response equations involving correlations of statistically fluctuating interface polarization and the Coulomb interaction energy of external charges with the dielectric. The theory is applied to the interface between water and spherical solutes of altering size studied by molecular dynamics (MD) simulations. The effective dielectric constant of interfacial water is found to be significantly lower than its bulk value, and it also depends on the solute size. For TIP3P water used in MD simulations, the interface dielectric constant changes from 9 to 4 when the solute radius is increased from ∼5 to 18 Å.

Original languageEnglish (US)
Article number014504
JournalJournal of Chemical Physics
Volume145
Issue number1
DOIs
StatePublished - Jul 7 2016

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Permittivity
permittivity
Water
solutes
water
Molecular dynamics
molecular dynamics
Computer simulation
magnetic permeability
Coulomb interactions
Boundary value problems
Interfaces (computer)
boundary value problems
Polarization
simulation
radii
polarization
interactions
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Dielectric constant of water in the interface. / Dinpajooh, Mohammadhasan; Matyushov, Dmitry.

In: Journal of Chemical Physics, Vol. 145, No. 1, 014504, 07.07.2016.

Research output: Contribution to journalArticle

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