Molecular dynamics study of the interface between water and 2-nitrophenyl octyl ether

• Type: Article in International Scientific Journal
• Date: 2008

Authors

Miguel Jorge (Author) Other; Natalia N D S Cordeiro (Author) FCUP

Journal

Title: Journal of Physical Chemistry B

Vol. 112

Pages: 2415-2429

ISSN: 1520-6106

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 45 Citations

ISI Web of Science

Scopus - 45 Citations

INSPEC

COMPENDEX

Scientific classification

CORDIS: Physical sciences > Chemistry > Physical chemistry

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-004-1ES

DOI: 10.1021/jp710018q

Abstract (EN): We present results of molecular dynamics simulations of the interface between water and 2-nitrophenyl octyl ether (NPOE). This system is analyzed in detail using a procedure to calculate intrinsic profiles of several important properties (density, radial distribution functions, hydrogen bonds, molecular orientation, self-diffusion). The interface was found to be molecularly sharp but corrugated by thermal fluctuations. Using a method based on capillary wave theory, we have estimated the interfacial tension and obtained good agreement with values calculated from the virial route. The results were compared to simulations of the water/nitrobenzene interface. The presence of an alkyl chain in NPOE introduces an added degree of hydrophobicity, which causes an increase in the interfacial tension. Furthermore, interfacial NPOE molecules are less organized than nitrobenzene and show a distinct dynamic response. These results shed light on the observed differences between these two organic liquids in electrochemical studies.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 15