Origins of the solvent chain-length dependence of Gibbs free energies of transfer
- Univ. of Minnesota, Minneapolis, MN (United States)
Experimentally measured partition coefficients show that the solubilities of small solutes in normal alkanes depend on the solvent chain length (n{sub C}). The causes for this n{sub C} dependence have not yet been unambiguously determined, and there is considerable controversy as to whether different interactions with methyl and methylene groups or entropic Flory-Huggins-like effects might play the major role. The authors 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 n{sub C} is the main origin of the n{sub C} dependence for normal alkanes; that is, the solute molecule feels a different environment depending on the alkane chain length.
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- OSTI ID:
- 347533
- Journal Information:
- Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical, Vol. 103, Issue 15; Other Information: PBD: 15 Apr 1999
- Country of Publication:
- United States
- Language:
- English
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