Solvation Free Energy Profile of the SCN- Ion across the Water-1,2-Dichloroethane Liquid/Liquid Interface. A Computer Simulation Study

• Type: Article in International Scientific Journal
• Date: 2011

Authors

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

Journal

Title: Journal of Physical Chemistry C

Vol. 115

Pages: 11140-11146

ISSN: 1932-7447

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 15 Citations

Scopus - 14 Citations

Scientific classification

FOS: Engineering and technology > Materials engineering

Other information

Authenticus ID: P-002-QH5

DOI: 10.1021/jp2018605

Abstract (EN): The solvation free energy profile of a single SCN- ion is calculated across the water-1,2-dichloroethane liquid/liquid interface at 298 K by the constraint force method. The obtained results show that the free energy cost of transferring the ion from the aqueous to the organic phase is about 70 kJ/mol, The free energy profile shows a small but clear well at the aqueous side of the interface, in the subsurface region of the water phase, indicating the ability of the SCN- ion to be adsorbed in the close vicinity of the interface. Upon entrance of the SCN- ion to the organic phase a coextraction of the water molecules of its first hydration shell occurs. Accordingly, when it is located at the boundary of the two phases the SCN- ion prefers orientations in which its bulky S atom is located at the aqueous side, and the small N atom, together with its first hydration shell, at the organic side of the interface.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 7