TY - JOUR
T1 - Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations
AU - Darvas, Maria
AU - Jorge, Miguel
AU - D. S. Cordeiro, M. Natalia
AU - Jedlovszky, Pal
N1 - NOTICE: this is the author’s version of a work that was accepted for publication in Journal of Molecular Liquids. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Molecular Liquids, [VOL 189, (01/01/14)] DOI: 10.1016/j.molliq.2013.05.029
PY - 2014/1
Y1 - 2014/1
N2 - 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.
AB - 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.
KW - potential of mean force
KW - liquid–liquid interface
KW - intrinsic surface
KW - intrinsic PMF
U2 - 10.1016/j.molliq.2013.05.029
DO - 10.1016/j.molliq.2013.05.029
M3 - Article
SN - 0167-7322
VL - 189
SP - 39
EP - 43
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
ER -