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

• Type: Article in International Scientific Journal
• Date: 1999

Authors

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

Journal

Title: Journal of Molecular Structure: THEOCHEM

Vol. 463

Pages: 151-156

ISSN: 0166-1280

Publisher: Elsevier B.V.

Indexing

ISI Web of Knowledge - 14 Citations

Scopus - 14 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6