Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations

• Tipo: Artigo em Revista Científica Internacional
• Data: 2014

Autores

Maria Darvas (Autor) Outra; Miguel Jorge (Autor) Outra; Natalia N D S Cordeiro (Autor) FCUP; Pal Jedlovszky (Autor) Outra

Revista

Título: Journal of Molecular Liquids

Vol. 189

Páginas: 39-43

ISSN: 0167-7322

Editora: Elsevier

Indexação

ISI Web of Knowledge - 12 Citações

Scopus - 13 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-008-JX1

DOI: 10.1016/j.molliq.2013.05.029

Abstract (EN): The transfer of ions and neutral particles through water/organic interfaces has been widely studied in the last few decades by both experimental and theoretical methods. The reason for the never ceasing interest in this field is the importance of transport phenomena in electrochemistry, biochemistry and separation science. In the current paper the solvation Helmholtz free energy profile of a methane molecule is presented, with respect to the intrinsic (i.e., real, capillary wave corrugated) interface of water and 1,2-dichloroethane, as obtained from constrained molecular dynamics simulations. The results of the current calculation are analysed in comparison with the solvation free energy profile of the chloride ion across the same interface.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 5