Origins of the Solvent Chain-Length Dependence of Gibbs Free Energies of Transfer

Marcus G. Martin, Nikolaj D. Zhuravlev, Bin Chen, Peter W. Carr, J. Ilja Siepmann

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

Experimentally measured partition coefficients show that the solubilities of small solutes in normal alkanes depend on the solvent chain length (nC). The causes for this nC dependence have not yet been unambiguously determined, and there is considerable controversy as to whether different interactions with methyl and methylene groups or entropie Flory-Huggins-like effects might play the major role. We have performed Gibbs-ensemble Monte Carlo simulations to study the vapor-liquid partitioning of methane in normal alkanes (with 6-12 carbon atoms) and related model solvents. The simulations show that the increase in solvent density with increasing nC is the main origin of the nC dependence for normal alkanes; that is, the solute molecule feels a different environment depending on the alkane chain length.

Original languageEnglish (US)
Pages (from-to)2977-2980
Number of pages4
JournalJournal of Physical Chemistry B
Volume103
Issue number15
DOIs
StatePublished - Apr 15 1999

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