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The hydrate shell of a Cl− ion in a planar nanopore. Thermodynamic stability

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Abstract

The fundamental features of the effect the limited space in a planar nanopore exerts on the thermodynamics of hydration of an elementary ion are studied. The free energy, entropy, and work of hydration of a single-charged chloride anion are estimated on the molecular level by means of the Monte-Carlo method in the bicanonical statistical assembly. In the nanopore, no loss of hydrate-shell thermodynamic stability occurs; however, the bond of the shell with the ion substantially weakens and the thermal effect of hydration decreases. Comparing the states that correspond to the same size of the hydrate shell rather than to the same pressure shows that in a narrow pore the bond of between the shell and the ion is stronger than in the absence of pore. The acceleration of the hydrate shell growth in a nanopore when the size of 15–20 molecules is exceeded is of the threshold nature.

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  1. Saint Petersburg State Polytechnical University, Politekhnicheskaya 29, St. Petersburg, 195251, Russia

    S. V. Shevkunov

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Correspondence to S. V. Shevkunov.

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Original Russian Text © S.V. Shevkunov, 2014, published in Elektrokhimiya, 2014, Vol. 50, No. 12, pp. 1260–1270.

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Shevkunov, S.V. The hydrate shell of a Cl− ion in a planar nanopore. Thermodynamic stability. Russ J Electrochem 50, 1127–1136 (2014). https://doi.org/10.1134/S102319351412009X

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