Molecular dynamics study of nitrobenzene and 2-nitrophenyloctyl ether saturated with water

• Tipo: Artigo em Revista Científica Internacional
• Data: 2006

Autores

Jorge, M (Autor) Outra; Gulaboski, R (Autor) Outra; Pereira, CM (Autor) FCUP; Cordeiro, MNDS (Autor) FCUP

Revista

Título: Molecular Physics

Vol. 104 Nº 22-24

Páginas: 3627-3634

ISSN: 0026-8976

Editora: Taylor & Francis

Indexação

ISI Web of Knowledge - 8 Citações

Scopus - 7 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Física

Outras Informações

ID Authenticus: P-004-GE6

DOI: 10.1080/00268970601076509

Abstract (EN): In this paper, results obtained from molecular dynamics (MD) simulations on the water-saturated organic liquids nitrobenzene (NB) and 2-nitrophenyloctyl ether (NPOE) are presented. Both solvents are extremely important in many areas of chemistry, and they are seen as the most promising successors of n-octanol for ion transfer studies at the liquid-liquid interface. Thermodynamic (mass density, enthalpy of vaporization), structural (radial distribution functions) and dynamic (diffusion coefficients) properties of both liquids have been calculated and compared with those obtained from MD simulations of the corresponding pure (water-free) organic liquids. The relatively polar nature of NB allows for an efficient incorporation of water into the organic liquid, minimizing the impact on the solvent structure and dynamics. NPOE exhibits added hydrophobicity due to the presence of along aliphatic chain, and this has an effect on its water solvation properties. Steric effects caused by these chains, together with the much slower dynamic response of the solvent, substantially hinder the motion of water and prevent interactions with other water molecules. The different behaviour of these solvents towards water provides a good means for studying the properties of these liquids at the interface with water.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 8