A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces: 2. Density Profiles

• Type: Article in International Scientific Journal
• Date: 2010

Authors

Miguel Jorge (Author) Other; György Hantal (Author) Other; Pál Jedlovszky (Author) Other; M. Natalia D. S. Cordeiro (Author) FCUP

Journal

Title: Journal of Physical Chemistry C

Vol. 114 No. 43

Pages: 18656-18663

ISSN: 1932-7447

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge

Scopus

Scientific classification

CORDIS: Physical sciences > Chemistry > Computational chemistry

FOS: Engineering and technology > Chemical engineering

Associated Projects

PTDC/EQU-FTT/104195/2008 - Equilíbrio, estrutura e dinâmica de interfaces líquido-líquido envolvendo líquidos iónicos

Other information

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific