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

Jorge, Miguel and Jedlovszky, Pal and Cordeiro, M. Natalia D. S. (2010) A critical assessment of methods for the intrinsic analysis of liquid interfaces. 1. surface site distributions. Journal of Physical Chemistry C, 114 (25). pp. 11169-11179. ISSN 1932-7447

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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.

Item type: Article
ID code: 42569
Notes: This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/jp101035r
Keywords: critical assessment , intrinsic analysis , liquid interfaces, surface site distributions, interfacial structure , fluid interfaces, Chemical engineering, Surfaces, Coatings and Films, Energy(all), Physical and Theoretical Chemistry, Electronic, Optical and Magnetic Materials
Subjects: Technology > Chemical engineering
Department: Faculty of Engineering > Chemical and Process Engineering
Depositing user: Pure Administrator
Date deposited: 15 Jan 2013 15:38
Last modified: 12 Apr 2019 09:29
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URI: https://strathprints.strath.ac.uk/id/eprint/42569
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