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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2008

Autores

Miguel Jorge (Autor) Outra; Natalia N D S Cordeiro (Autor) FCUP

Revista

Título: Journal of Physical Chemistry B

Vol. 112

Páginas: 2415-2429

ISSN: 1520-6106

Editora: American Chemical Society

Indexação

ISI Web of Knowledge - 45 Citações

ISI Web of Science

Scopus - 45 Citações

INSPEC

COMPENDEX

Classificação Científica

CORDIS: Ciências Físicas > Química > Química física

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 15