Molecular mechanisms of decomposition of hydrated Na+Cl– ion pairs under planar nanopore conditions
- Autores: Shevkunov S.1
-
Afiliações:
- Peter the Great Polytechnical University
- Edição: Volume 91, Nº 2 (2017)
- Páginas: 336-341
- Seção: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/169274
- DOI: https://doi.org/10.1134/S0036024417020297
- ID: 169274
Citar
Resumo
The decomposition of Na+Cl– ion pairs under the conditions of a nanoscopic planar pore with structureless walls in a material contact with water vapor at 298 K is simulated by Monte Carlo method. The transition from the state of a contact ion pair (CIP) to the state of solvent-separated ion pair (SSIP) is shown to occur as a result of an increase in the vapor pressure over a pore after exceeding the threshold number of molecules in a hydrate shell. It is found that the planar form of a molecular cluster under the conditions of a narrow pore does not level an abrupt structural transition and the formation of hydrogen bonds in the hydrate shell starts after three molecules are added. The hydrogen bond length under pore conditions is found to be resistant to variations in the hydrate shell size and coincides with that in water under normal conditions.
Palavras-chave
Sobre autores
S. Shevkunov
Peter the Great Polytechnical University
Autor responsável pela correspondência
Email: shevk54@mail.ru
Rússia, St. Petersburg, 195251