Thermodynamic studies of molecular interactions in aqueous alpha-cyclodextrin solutions: Application of McMillan-Mayer and Kirkwood-Buff theories

Article Abstract:

Osmotic vapor pressure and density measurements were made for aqueous alpha-cyclodextrin (alpha-CD) solutions in the temperature range between 293.15 and 313.15 K, with a view to examining the effects due to size, interacting sites, and hydrophobicity. Further analysis was made by applying two exact theories of solutions, namely McMillan-Mayer and Kirkwood-Buff, to obtain the solute virial coefficient.

Cyclodextrins, Chemical properties, Hydrophobic effect

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Determination of critical indices by 'slow' spectroscopy: NMR shifts by statistical thermodynamics and density functional theory calculations

Article Abstract:

The temperature dependencies of NMR shifts in the critical region of two coexisting phases are simulated by using statistical thermodynamics and graph-theory consideration of equilibrium processes of molecular association. The results of simulation are compared and supported by experimental NMR data for water/2,6-lutidine, acetic anhydride/n-heptane and acetic anhydride/cyclohexane systems.

Industrial Organic Chemicals, Acetic Anhydride, Nuclear magnetic resonance spectroscopy, Thermal properties, Density functionals, Density functional theory, Mechanical properties, Structure

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Vapor pressure and solid phases of methanol below its triple point temperature

Article Abstract:

The combination of mass spectrometry (MS) and Fourier transform infrared spectroscopy (FTIR) is used to investigate thermodynamical properties of solid bulk methanol below its triple point temperature. This shows that combining of FTIR and MS is a way of getting thermodynamical data with good accuracy if compared with adiabatic calorimetry measurements.

Methanol, Fourier transform infrared spectroscopy

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