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

Maria Darvas, Miguel Jorge, M. Natalia D. S. Cordeiro, Pal Jedlovszky

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

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.
LanguageEnglish
Pages39–43
Number of pages5
JournalJournal of Molecular Liquids
Volume189
Early online date21 Jun 2013
DOIs
Publication statusPublished - Jan 2014

Fingerprint

liquid-liquid interfaces
Methane
Solvation
Free energy
solvation
methane
computerized simulation
free energy
Ions
Biochemistry
Water
Computer simulation
Liquids
Electrochemistry
profiles
Molecular dynamics
Chlorides
biochemistry
capillary waves
neutral particles

Keywords

  • potential of mean force
  • liquid–liquid interface
  • intrinsic surface
  • intrinsic PMF

Cite this

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abstract = "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.",
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Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations. / Darvas, Maria; Jorge, Miguel; D. S. Cordeiro, M. Natalia; Jedlovszky, Pal.

In: Journal of Molecular Liquids, Vol. 189, 01.2014, p. 39–43.

Research output: Contribution to journalArticle

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