The influence of tetramethylammonium cation on hydration of Na

MD simulations of aqueous solution containing two salts, NaCl and (CH 3) 4NCl, were performed at 298 K. Radial distribution functions for ion-oxygen and ion-hydrogen have shown that the presence of TMA + does not affect Na +–water and Cl −–water separations, but it affects a number of the nearest ne...

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Bibliographic Details
Published in:Journal of molecular liquids 2004-06, Vol.112 (1), p.91-97
Main Authors: Kuba, A, Hawlicka, E
Format: Article
Language:English
Subjects:
MD simulations
Na
Tetramethylammonium
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Summary:MD simulations of aqueous solution containing two salts, NaCl and (CH 3) 4NCl, were performed at 298 K. Radial distribution functions for ion-oxygen and ion-hydrogen have shown that the presence of TMA + does not affect Na +–water and Cl −–water separations, but it affects a number of the nearest neighbors of both ions. Angular distribution functions have indicated that the orientations of the neighbors of Na + and Cl − are more random. Residence time of the molecules in the Na + and Cl − shells is significantly shorter than in solutions of one salt.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2003.12.003