Phenomenon of the ousting of a monatomic ion from its hydration shell in flat nanopores

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• 作者：S. V. Shevkunov
• 关键词：hydration of ions ; hydrate shell structure ; nanosized structures ; supramolecular structures ; thermodynamic stability of a molecular structure ; computer simulation at the molecular level ; Monte Carlo method
• 刊名：Journal of Structural Chemistry
• 出版年：2016
• 出版时间：January 2016
• 年：2016
• 卷：57
• 期：1
• 页码：104-111
• 全文大小：814 KB
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• 作者单位：S. V. Shevkunov (1)
  
  1. Peter the Great St. Petersburg Polytechnic University, St. Petersburg, Russia
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Inorganic Chemistry
  Physical Chemistry
  Atoms, Molecules, Clusters and Plasmas
  Atomic and Molecular Structure and Spectra
  Solid State Physics and Spectroscopy
  Russian Library of Science
  
• 出版者：Springer New York
• ISSN：1573-8779

文摘

The structure and stability of hydrate shells of singly charged sodium and chlorine ions are studied by computer simulations under the conditions of nanoscopic flat pores with the use of the previously proposed detailed force field model containing polarization interactions, transferring charge effects as well as manybody interactions of covalent type. It is found that the effect of ousting a monatomic ion from its hydration shell, which has previously been observed by independent authors in bulk vapor, is also reproduced persistently in nanoscopic pores. Whereas the ousting of the ion from its hydration shell in bulk vapor is accompanied by the loss of thermodynamic stability of the system and at sufficiently high vapor pressure causes avalanche-like condensation, under the conditions of a nanoscopic pore the thermodynamic stability is retained. The obtained data show that the ousting of the ion from its hydration shell is a universal phenomenon covering the majority, if not all, of monatomic and, possibly, some of molecular ions.