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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2010

Autores

Miguel Jorge (Autor) FEUP; Pal Jedlovszky (Autor) Outra; M. Natália D. S. Cordeiro (Autor) FEUP

Revista

Título: Journal of Physical Chemistry C

Vol. 114 Nº 25

Páginas: 11169-11179

ISSN: 1932-7447

Editora: American Chemical Society

Indexação

ISI Web of Knowledge - 86 Citações

ISI Web of Science

Scopus - 84 Citações

COMPENDEX

Classificação Científica

FOS: Ciências da engenharia e tecnologias > Engenharia química

CORDIS: Ciências Tecnológicas > Engenharia > Engenharia química

Outras Informações

ID Authenticus: P-003-5BW

DOI: 10.1021/jp101035r

Abstract (EN): 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 11