Temperature, Pressure, and Concentration Derivatives of Nonpolar Gas Hydration: Impact on the Heat Capacity, Temperature of Maximum Density, and Speed of Sound of Aqueous Mixtures.

The Journal of Physical Chemistry. B
Henry S Ashbaugh, Hussain Bukannan

Abstract

The hydrophobic effect is an umbrella term encompassing a number of solvation phenomena associated with solutions of nonpolar species in water, including the following: a meager solubility opposed by entropy at room temperature; large positive hydration heat capacities; positive shifts in the temperature of maximum density of aqueous mixtures; increases in the speed of sound of dilute aqueous mixtures; and negative volumes of association between interacting solutes. Here we present a molecular simulation study of nonpolar gas hydration over the temperature range 273.15-373.15 K and a pressure range -500 to 1000 bar to investigate the interrelationships between distinct hydrophobic phenomena. We develop a new free energy correlation for the solute chemical potentials founded on the Tait equation description of the equation-of-state of liquid water. This analytical correlation is shown to provide a quantitatively accurate description of nonpolar gas hydration over the entire range of thermodynamic state points simulated, with an error of ∼0.02 kBT or lower in the fitted chemical potentials. Our simulations and the correlation accurately reproduce many of the available experimental results for the hydration of the solutes examined...Continue Reading

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Citations

Dec 30, 2020·The Journal of Physical Chemistry. B·Claudio A Cerdeiriña, Diego González-Salgado
Aug 27, 2021·The Journal of Physical Chemistry Letters·Henry S Ashbaugh

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