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A molecular dynamics study of the structure of water around the ions Li+, Na+, K+, Ca++...
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A molecular dynamics study of the structure of water around the ions Li+, Na+, K+, Ca++, Ni++and Cl-
作者:
D.G. Bounds,
期刊:
Molecular Physics
(Taylor Available online 1985)
卷期:
Volume 54,
issue 6
页码: 1335-1355
ISSN:0026-8976
年代: 1985
DOI:10.1080/00268978500101041
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
This paper reports a molecular dynamics study of the structure of water around Li+, Na+, K+, Ca++, Ni++and Cl-ions. Jorgensen's TIP4P potential is used for the water-water interaction, and newab initioSCF potentials have been obtained for Ca++/H2O and Ni++/H2O using the recently developed gradient method. In most cases where experimental results are available the positions of the peaks associated with the coordination shells, the ion-water geometries, and the coordination numbers are in satisfactory agreement. However, we believe that more precise neutron measurements of the coordination number of Ni++in dilute solution are needed. The main effects of high pressure on the structure of water around Cl-occur in the second coordination shell. High temperature and high pressure are found to have little effect on the structure around Ca++.
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