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Applications of Integral Equation Calculations to High-Temperature Solvation Phenomena

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Abstract

The solvation of infinitely dilute solutes in supercritical solvents is illustrated by integral equation calculations, according to a recently proposed molecular-based formalism that characterizes the solvent environment around individual species and connects it to the resulting macroscopic solvation behavior. The formalism is applied to the analysis of the solubility enhancement of nonelectrolyte species, the solvent effect in kinetic rate constants, and the solvation of ionic species. Finally, some relevant theoretical implications are discussed regarding the modeling of high-temperature solutions.

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Authors and Affiliations

  1. Chemical and Analytical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 37831-6110

    A. A. Chialvo

  2. Department of Chemical Engineering, University of Tennessee, Knoxville, Tennessee, 37996-2200

    A. A. Chialvo, P. T. Cummings & P. T. Cummings

  3. Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, B3H 4J3, Canada

    P. G. Kusalik

  4. Institute for Condensed Matter Physics, 290011, Lviv, Ukraine

    Yu. V. Kalyuzhnyi

  5. Department of Computer Science, University of Tennessee, Knoxville, Tennessee, 37996-2000

    P. T. Cummings

  6. Chemical Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 37831-6268

    P. T. Cummings

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  1. A. A. Chialvo
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Chialvo, A.A., Kusalik, P.G., Kalyuzhnyi, Y.V. et al. Applications of Integral Equation Calculations to High-Temperature Solvation Phenomena. Journal of Statistical Physics 100, 167–199 (2000). https://doi.org/10.1023/A:1018639728431

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