A critical assessment of methods for the intrinsic analysis of liquid interfaces. 1. surface site distributions

Miguel Jorge, P. Jedlovszky, M. Natália D S Cordeiro

Research output: Contribution to journalArticle

68 Citations (Scopus)

Abstract

Substantial progress in our understanding of interfacial structure and dynamics has stemmed from the recent development of algorithms that allow for an intrinsic analysis of fluid interfaces. These work by identifying the instantaneous location of the interface, at the atomic level, for each molecular configuration and then computing properties relative to this location. Such a procedure eliminates the broadening of the interface caused by capillary waves and reveals the underlying features of the system. However, a precise definition of which molecules actually belong to the interfacial layer is difficult to achieve in practice. Furthermore, it is not known if the different intrinsic analysis methods are consistent with each other and yield similar results for the interfacial properties. In this paper, we carry out a systematic and detailed comparison of the available methods for intrinsic analysis of fluid interfaces, based on a molecular dynamics simulation of the interface between liquid water and carbon tetrachloride. We critically assess the advantages and shortcomings of each method, based on reliability, robustness, and speed of computation, and establish consistent criteria for determining which molecules belong to the surface layer. We believe this will significantly contribute to make intrinsic analysis methods widely and routinely applicable to interfacial systems.

Original languageEnglish
Pages (from-to)11169-11179
Number of pages11
JournalJournal of Physical Chemistry C
Volume114
Issue number25
DOIs
Publication statusPublished - Jul 1 2010

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Liquids
liquids
Carbon tetrachloride
Molecules
Fluids
Carbon Tetrachloride
Molecular dynamics
tetrachlorides
capillary waves
fluids
carbon tetrachloride
Water
Computer simulation
molecules
surface layers
molecular dynamics
configurations
water
simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

A critical assessment of methods for the intrinsic analysis of liquid interfaces. 1. surface site distributions. / Jorge, Miguel; Jedlovszky, P.; Cordeiro, M. Natália D S.

In: Journal of Physical Chemistry C, Vol. 114, No. 25, 01.07.2010, p. 11169-11179.

Research output: Contribution to journalArticle

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