Abstract:
The influence of heating from 260 to 400 K on the structure and mechanism of the formation of a molecular water film adsorbed on the walls of a plane fracture with the width of 2.5 nm in a silver iodide crystal has been studied by the computer simulation method on the molecular level. The adsorption on the wall with negative ions in the surface layer strongly drops behind from the adsorption on the opposite wall with the positive ions on the surface. At the initial submonomolecular stage, the adsorbed material at temperatures close to the freezing point is a strongly clusterized two-dimensional gas containing a large amount of five-link cycles. The increase in the temperature is accompanied by a strong decrease in the degree of clusterization. Whereas the spots of the monomolecular film with clearly outlined edges are formed on the wall surface at a low temperature, under conditions of raised temperature the growth centers are absent, and the wall coating is uniform. The increase in the temperature leads to the destruction of the hexagonal structure of the film, and the strongly pronounced expressed asymmetry in the adsorption ability of opposite walls is conserved. Possible consequences of the transformations in the structure for the thermodynamic behavior of the system is discussed.
Citation:
S. V. Shevkunov, “Structure and stability of hydrogen bonds under conditions of heating in nanopores”, TVT, 53:2 (2015), 270–283; High Temperature, 53:2 (2015), 259–271
\Bibitem{She15}
\by S.~V.~Shevkunov
\paper Structure and stability of hydrogen bonds under conditions of heating in nanopores
\jour TVT
\yr 2015
\vol 53
\issue 2
\pages 270--283
\mathnet{http://mi.mathnet.ru/tvt7551}
\crossref{https://doi.org/10.7868/S0040364414060131}
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\transl
\jour High Temperature
\yr 2015
\vol 53
\issue 2
\pages 259--271
\crossref{https://doi.org/10.1134/S0018151X14060133}
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Linking options:
https://www.mathnet.ru/eng/tvt7551
https://www.mathnet.ru/eng/tvt/v53/i2/p270
This publication is cited in the following 7 articles:
S. V. Shevkunov, “Water vapor nucleation on a surface with nanoscopic grooves. 2. Features of thermodynamic behavior”, Colloid J., 81:3 (2019), 311–328
A. V. Klinov, I. P. Anashkin, R. R. Akberov, “Molecular dynamics simulation of pervaporation of an ethanol–water mixture on a hybrid silicon oxide membrane”, High Temperature, 56:1 (2018), 70–76
S. V. Shevkunov, “The effect of temperature on nucleation of condensed water phase on the surface of a beta-agi crystal. 1. Structure”, Colloid J., 80:2 (2018), 214–228
S. V. Shevkunov, “High temperature stability of hydrated ion pairs Na+Cl−(H2O)N under conditions of a flat nanopore”, Russ. J. Electrochem., 54:2 (2018), 153–169
S. V. Shevkunov, “Structure of a Na+ cation hydration shell on heating in a planar nanopore”, J. Struct. Chem., 58:7 (2017), 1368–1376
S. V. Shevkunov, “Water vapor clustering in the field of Na+ cation inside a nanopore with hydrophilic walls. 2. Thermodynamic properties”, Colloid J., 78:2 (2016), 257–268
S. V. Shevkunov, “Hydration of Cl− ion in a planar nanopore with hydrophilic walls. 1. Molecular structure”, Colloid J., 78:1 (2016), 121–136
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