Molecular theory on dielectric constant at interfaces: A molecular dynamics study of the water/vapor interface

Kazuya Shiratori, Akihiro Morita

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Though the local dielectric constant at interfaces is an important phenomenological parameter in the analysis of surface spectroscopy, its microscopic definition has been uncertain. Here, we present a full molecular theory on the local field at interfaces with the help of molecular dynamics simulation, and thereby provide microscopic basis for the local dielectric constant so as to be consistent to the phenomenological three-layer model of interface systems. To demonstrate its performance, we applied the theory to the water/vapor interface, and obtained the local field properties near the interface where the simple dielectric model breaks down. Some computational issues pertinent to Ewald calculations of the dielectric properties are also discussed.

Original languageEnglish
Article number234705
JournalJournal of Chemical Physics
Volume134
Issue number23
DOIs
Publication statusPublished - 2011 Jun 21

ASJC Scopus subject areas

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

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