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.

Dimethyl Sulfoxide, Water

---

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.

Industrial organic chemicals, not elsewhere classified, Methylamines, Molecular dynamics, Gibbs' free energy

---

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.

Cyclic Crude and Intermediate Manufacturing, Hexane

Similar abstracts:

• Abstracts: Enthalpy-entropy contributions to the potential of mean force of nanoscopic hydrophobic solutes. Dynamics of water trapped between hydrophobic solutes
• Abstracts: Enzyme activity to augment the characterization of tethered bilayer membranes. Interaction of the neurotransmitter, neuropeptide Y, with phospholipid membranes: Film balance and fluorescence microscopy studies
• Abstracts: Length dependent helix-coil transition kinetics of nine alanine-based peptides. Conformational distribution of a 14-residue peptide in solution: A Fluorescence resonance energy transfer study
• Abstracts: Polarization of charge-transfer bands and rectification in hexadecylquinolinium 7,7,8-tricyanoquinodimethanide and its tetrafluoro analog
• Abstracts: Toward efficient chemical potential calculations by expanded ensemble simulations; to make the free energy pathway fairly level

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.