Molecular dynamics simulation of the water/1,2-dichloroethane interface

• Tipo: Artigo em Revista Científica Internacional
• Data: 1999

Autores

Fernandes, PA (Autor) FCUP; Cordeiro, MNDS (Autor) FCUP; Gomes, JANF (Autor) FCUP

Revista

Título: Journal of Molecular Structure: THEOCHEM

Vol. 463

Páginas: 151-156

ISSN: 0166-1280

Editora: Elsevier B.V.

Indexação

ISI Web of Knowledge - 14 Citações

Scopus - 14 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-001-4JX

DOI: 10.1016/s0166-1280(98)00405-9

Abstract (EN): The interface between two immiscible liquids is a region with unique discontinuous properties. Knowledge of the structure and dynamics of this region plays a fundamental role in understanding, from a molecular point of view, many interfacial processes like, for example, charge transfer between the two phases. This paper reports the results of a molecular dynamics simulation of the interface between water and 1,2-dichloroethane (DCE). It is shown that this interface is very sharp at the molecular level, without a mixed region, but broadened by interpenetrating waves of one liquid into the other. In addition, an estimate of the frequency of these interpenetrating waves and a study of the dynamics of the global interface are presented. It is concluded that this dynamics is somewhat regular and has a long correlation time.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 6