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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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