Confusing cause and effect: Energy-entropy compensation in the preferential solvation of a nonpolar solute in dimethyl sulfoxide/water mixtures
Article Abstract:
Molecular simulations were performed to analyze the thermodynamics of methane solvation in dimethyl sulfoxide (DMSO)/water mixtures. It was shown that a loss of solvent-solvent cohesive interactions fully determines the methane solvation enthalpy and entropy and DMSO molecules in the methane solvation shell release hydration water molecules increasing the enthalpy and the entropy, thus a process that does not affect the free energy dominates the enthalpy and entropy changes.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Improving the performance of the coupled reference interaction site model-hyper-netted chain (RISM-HNC)/simulation method for free energy of solvation
Article Abstract:
The hard-sphere free energy is used as the reference and a linear response approximation to improve the performance of the coupled reference interaction of site model-hyper-netted chain (RISM-HNC)/ simulation method. The solvation free energies of N-methylacetamide and methylamine are computed by using the new RISM-HNC-based expressions in addition to a linear response expression in order to validate the proposed formalism.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
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Characterization and preferential solvation of the hexane/hexane-1-o1/methylbenzoate ternary solvent
Article Abstract:
A study of the thermophysical properties of the hexane/hexan-1-o1/methylbenzoate ternary system and its binary constituents is presented at 298.15 K over the whole composition range. Analysis of the structural and intermolecular interactions of the mixtures on the basis of the measured and derived properties is conducted.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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