Water vapor clustering in the field of Na+ cation inside a nanopore with hydrophilic walls. 2. Thermodynamic properties
- Authors: Shevkunov S.V.1
-
Affiliations:
- Peter the Great St.Petersburg Polytechnical University
- Issue: Vol 78, No 2 (2016)
- Pages: 257-268
- Section: Article
- URL: https://journals.rcsi.science/1061-933X/article/view/200342
- DOI: https://doi.org/10.1134/S1061933X16020137
- ID: 200342
Cite item
Abstract
The bicanonical statistical ensemble method has been used to calculate at the molecular level the free energy, entropy, and work of hydration of single-charged sodium cation in a model planar nanopore with structureless hydrophilic walls. The calculations have been performed in terms of a detailed many-particle model of intermolecular interactions calibrated with respect to experimental data on the free energy and enthalpy of the initial reactions of attachment in water vapor. In contrast to chlorine anion, at initial stages of formation, the hydration shell of sodium cation has a loose chain structure, which is reflected in the character of the interaction with pore walls and the behavior of entropy. Under the conditions of weakly hydrophilic walls, the system loses its stability; however, the stability remains preserved in a pore with strongly hydrophilic walls. Hydrophilic walls stabilize the system and shift the onset of hydration toward lower vapor pressures by several orders of magnitude.
About the authors
S. V. Shevkunov
Peter the Great St.Petersburg Polytechnical University
Author for correspondence.
Email: shevk54@mail.ru
Russian Federation, ul. Politekhnicheskaya 29, St. Petersburg, 195251
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