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

• Type: Article in International Scientific Journal
• Date: 2014

Authors

Maria Darvas (Author) Other; Miguel Jorge (Author) Other; Natalia N D S Cordeiro (Author) FCUP; Pal Jedlovszky (Author) Other

Journal

Title: Journal of Molecular Liquids

Vol. 189

Pages: 39-43

ISSN: 0167-7322

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 12 Citations

Scopus - 13 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 5