Structure and electric properties of sodium ion hydrate shell in nanopore with hydrophilic walls

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• 作者：S. V. Shevkunov
• 关键词：hydration ; ions ; nanopores ; computer simulation ; electric polarizability
• 刊名：Russian Journal of Electrochemistry
• 出版年：2016
• 出版时间：September 2016
• 年：2016
• 卷：52
• 期：9
• 页码：910-919
• 全文大小：1,187 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Electrochemistry
  Physical Chemistry
  Russian Library of Science
  
• 出版者：MAIK Nauka/Interperiodica distributed exclusively by Springer Science+Business Media LLC.
• ISSN：1608-3342
• 卷排序：52

文摘

The method of molecular–level computer simulation at the temperature of 298 K was used to study the fundamental regularities of formation of electric properties of the hydrate shell of the Na+ cation in a planar model nanopore with hydrophilic structureless walls in contact with water vapors. Electric polarizability changes nonmonotonously: as consistent with the changes in the molecular structure of the system. Hydration within the pore occurs in several stages, from formation of chain structures, microdrop compaction and ejection of the ion from its own hydrate shell to encapsulation and absorption of the ion by the solvent preceding formation of nanoelectrolyte. Despite the significant differences in the energy of retaining hydrate shells for Na+ and Cl─ ions, polarizabilities of the two systems are close and behave similarly under variation of conditions. Strong spatial anisotropy of the polarizability tensor of the ion–hydrate complex is due to the effect of the nanopore walls on multiparticle spatial correlations in the system.