MOLECULAR-DYNAMICS STUDY OF AQUEOUS-SOLUTIONS .10. 1ST RESULTS FOR A NACL SOLUTION WITH A CENTRAL FORCE MODEL FOR WATER

被引：100

作者：

BOPP, P ^{[1
]}

DIETZ, W ^{[1
]}

HEINZINGER, K ^{[1
]}

机构：

[1] MAX PLANCK INST CHEM,OTTO HAHN INST,SAARSTR 23,POB 3060,D-6500 MAINZ,FED REP GER

来源：

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES | 1979年 / 34卷 / 12期

关键词：

D O I：

10.1515/zna-1979-1206

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The central force model for water has been employed in a molecular dynamics simulation of a 2.2 molal NaCl solution. The structural properties of the solution obtained are compared with results of previous simulations where the ST2 model of water was used. Preliminary results on the influence of the ions on the water molecule geometry in the hydration shells are reported. The spectral densities calculated from the hydrogen velocity autocorrelation functions by Fourier transformation indicate differences in the librational and vibrational frequencies between bulk water and hydration water of Na+ and Cl−. © 1979, Walter de Gruyter. All rights reserved.

引用

页码：1424 / 1435

页数：12

共 23 条

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