Transfer of the K+ Cation Across a Water/Dichloromethane Interface: A Steered Molecular Dynamics Study with Implications in Cation Extraction

• Type: Article in International Scientific Journal
• Date: 2012

Authors

Mario Valente (Author) Other; Sergio Filipe Sousa (Author) FCUP; Magalhaes, AL (Author) FCUP; Cristina Freire (Author) FCUP

Journal

Title: Journal of Physical Chemistry B

Vol. 116

Pages: 1843-1849

ISSN: 1520-6106

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 8 Citations

Scopus - 9 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-002-D01

DOI: 10.1021/jp210786j

Abstract (EN): In this paper we report the characterization of the dichloromethane (DCM)/water interface in terms of. density profile, width, and surface structure. The use of steered molecular dynamics (SMD) to study the transfer of the K+ cation from the organic layer to the water layer is also described. The corresponding free energy is in semi-quantitative agreement with published experimental and theoretical results. The transference of the K+ cation from the water layer toward the DCM layer occurs with concomitant water transport as a water microdroplet that detaches itself from the water layer after ca. 16 angstrom of penetration into the organic layer by brealcing the thin water thread that unites both. Complexation of the water microdroplet by a polyethylene-glycol type podand induces the loss of water molecules from the water microdroplet to bulk DCM and, eventually, to the Water layer.

Language: English

Type (Professor's evaluation): Scientific