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Author(s): Miguel Jorge
György Hantal
Pál Jedlovszky
M. Natalia D. S. Cordeiro
Title: A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces: 2. Density Profiles
Issue Date: 2010
Abstract: Substantial improvements in the molecular level understanding of fluid interfaces have recently been achieved by recognizing the importance of detecting the intrinsic surface of the coexisting condensed phases in computer simulations (i.e., after the removal of corrugations caused by capillary waves) and by developing several methods for identifying the molecules that are indeed located at the boundary of the two phases. In our previous paper [J. Phys. Chem. C 2010, 114, 11169], we critically compared those methods in terms of reliability, robustness, and computation speed. Once the intrinsic surface of a given phase is detected, various profiles, such as the density profiles of the components, can be calculated relative to this intrinsic surface rather than to the macroscopically planar Gibbs dividing surface. As a continuation of our previous study, here we present a detailed and critical comparison of various methods that can be used to calculate intrinsic density profiles once the full set of truly interfacial molecules has been identified. Two of the methods, the Fourier function and the Voronoi tessellation, are already described in the literature; two other methods, the covering surface and the triangular interpolation, are newly proposed algorithms; one method, the modified grid-based intrinsic profile (GIP) method, is an improvement over an existing procedure. The different methods are again compared in terms of accuracy and computational cost. On the basis of this comparison, we propose a fast and accurate protocol to be routinely used for intrinsic surface analyses in computer simulations.
Subject: Química computacional, Engenharia química
Computational chemestry, Chemical engineering
Scientific areas: Ciências da engenharia e tecnologias::Engenharia química
Engineering and technology::Chemical engineering
Related Information: info:eu-repo/grantAgreement/FCT - Fundação para a Ciência e Tecnologia/Projectos de I&DT em Todos os Domínios Científicos/PTDC/EQU-FTT/104195/2008/Equilíbrio, estrutura e dinâmica de interfaces líquido-líquido envolvendo líquidos iónicos/PTDC/EQU-FTT/104195/2008
Document Type: Artigo em Revista Científica Internacional
Rights: restrictedAccess
Appears in Collections:FCUP - Artigo em Revista Científica Internacional

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