High-temperature stability of the hydrate shell of a Na+ cation in a flat nanopore with hydrophobic walls
- Authors: Shevkunov S.V.1
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Affiliations:
- St. Petersburg Polytechnic University
- Issue: Vol 91, No 11 (2017)
- Pages: 2195-2200
- Section: Physical Chemistry of Nanoclusters and Nanomaterials
- URL: https://journals.rcsi.science/0036-0244/article/view/169771
- DOI: https://doi.org/10.1134/S0036024417150018
- ID: 169771
Cite item
Abstract
The effect of elevated temperature has on the hydrate shell of a singly charged sodium cation inside a flat nanopore with smooth walls is studied using the Monte Carlo method. The free energy and the entropy of vapor molecule attachment are calculated by means of a bicanonical statistical ensemble using a detailed model of interactions. The nanopore has a stabilizing effect on the hydrate shell with respect to fluctuations and a destabilizing effect with respect to complete evaporation. At the boiling point of water, behavior is observed that is qualitatively similar to behavior at room temperature, but with a substantial shift in the vapor pressure and shell size.
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About the authors
S. V. Shevkunov
St. Petersburg Polytechnic University
Author for correspondence.
Email: shevk54@mail.ru
Russian Federation, St. Petersburg, 195251