The solvation of Na+ in water:: First-principles simulations

被引:239
作者
White, JA [1 ]
Schwegler, E [1 ]
Galli, G [1 ]
Gygi, F [1 ]
机构
[1] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA
关键词
D O I
10.1063/1.1288688
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
First-principles molecular dynamics simulations have been performed on the solvation of Na+ in water. Consistent with the available experimental data, we find that the first solvation shell of Na+ contains on average 5.2 water molecules. A significant number of water exchanges between the first and second solvation shells are observed. However, the simulations are not long enough to reliably measure the rate of water exchange. Contrary to several previous studies, we do not find any effect of Na+ on the orientation of water molecules outside of the first solvation shell. Furthermore, the complete set of structural properties determined by first-principles molecular dynamics is not predicted by any of the known classical simulations. (C) 2000 American Institute of Physics. [S0021-9606(00)50435-8].
引用
收藏
页码:4668 / 4673
页数:6
相关论文
共 41 条
[1]  
Bockris J. O. M., 1970, MODERN ELECTROCHEMIS
[2]   A MOLECULAR-DYNAMICS STUDY OF THE STRUCTURE OF WATER AROUND THE IONS LI+, NA+, K+, CA++, NI++ AND CL- [J].
BOUNDS, DG .
MOLECULAR PHYSICS, 1985, 54 (06) :1335-1355
[3]   INTERACTIONS AND STRUCTURE IN AQUEOUS NANO3 SOLUTIONS [J].
CAMINITI, R ;
LICHERI, G ;
PASCHINA, G ;
PICCALUGA, G ;
PINNA, G .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4522-4528
[4]   UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].
CAR, R ;
PARRINELLO, M .
PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474
[5]   ENERGY COMPONENT ANALYSIS FOR DILUTE AQUEOUS-SOLUTIONS OF LI+, NA+, F-, AND CL- IONS [J].
CHANDRASEKHAR, J ;
SPELLMEYER, DC ;
JORGENSEN, WL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (04) :903-910
[6]   THE NATURE OF DILUTE-SOLUTIONS OF SODIUM-ION IN WATER, METHANOL, AND TETRAHYDROFURAN [J].
CHANDRASEKHAR, J ;
JORGENSEN, WL .
JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (10) :5080-5089
[7]  
COLVIN M, IN PRESS J PHYS CHEM
[8]   Metal activation of enzymes in nucleic acid biochemistry [J].
Cowan, JA .
CHEMICAL REVIEWS, 1998, 98 (03) :1067-1087
[9]   Structure of concentrated aqueous NaCl solution:: A Monte Carlo study [J].
Degrève, L ;
da Silva, FLB .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (06) :3070-3078
[10]  
DIETZ W, 1982, Z NATURFORSCH A, V37, P1038