Molecular Dynamics Simulations of Aqueous Systems
作者： K. Heinzinger
DOI: 10.1007/978-94-009-2484-0_14
关键词: Molecular dynamics 、 Electrolyte 、 Aqueous solution 、 Bulk water 、 Thermodynamics 、 Radial distribution function 、 Aqueous electrolyte 、 Chemistry 、 Solvation shell
摘要: Aqueous electrolyte solutions are especially suited for investigation by computer simulations. Huge amounts of experimental data on such system have been collected over the last hundred years because their importance in chemistry and biology, but they still too complicated treatment an analytical theory. Therefore, it is no surprise that shortly after first successful simulation pure water Rahman Stillinger [1] a paper MD solution was published [2].
springer.com
sci-hub.st 参考文章(52)
A P Copestake, G W Neilson, J E Enderby, The structure of a highly concentrated aqueous solution of lithium chloride Journal of Physics C: Solid State Physics. ,vol. 18, pp. 4211- 4216 ,(1985) , 10.1088/0022-3719/18/22/005
G. Pálinkás, K. Heinzinger, Hydration shell structure of the calcium ion Chemical Physics Letters. ,vol. 126, pp. 251- 254 ,(1986) , 10.1016/S0009-2614(86)80078-1
H. Ibach, S. Lehwald, The bonding of water molecules to platinum surfaces Surface Science. ,vol. 91, pp. 187- 197 ,(1980) , 10.1016/0039-6028(80)90079-5
Gy. I. Szasz, K. Heinzinger, W. O. Riede, Structural Properties of an Aqueous LiI Solution Derived from a Molecular Dynamics Simulation Zeitschrift für Naturforschung A. ,vol. 36, pp. 1067- 1075 ,(1981) , 10.1515/ZNA-1981-1008
F. H. Stillinger, A. Rahman, Revised central force potentials for water The Journal of Chemical Physics. ,vol. 68, pp. 666- 670 ,(1978) , 10.1063/1.435738
Frank H. Stillinger, Aneesur Rahman, Molecular dynamics study of liquid water under high compression Journal of Chemical Physics. ,vol. 61, pp. 4973- 4980 ,(1974) , 10.1063/1.1681836
N. A. Hewish, G. W. Neilson, J. E. Enderby, Environment of Ca 2+ ions in aqueous solvent Nature. ,vol. 297, pp. 138- 139 ,(1982) , 10.1038/297138A0
S. Holloway, K.H. Bennemann, Study of water adsorption on metal surfaces Surface Science Letters. ,vol. 101, pp. 327- 333 ,(1980) , 10.1016/0039-6028(80)90626-3
G. Pálinkás, P. Bopp, G. Jancsó, K. Heinzinger, The Effect of Pressure on the Hydrogen Bond Structure of Liquid Water Zeitschrift für Naturforschung. A, A journal of physical sciences. ,vol. 39, pp. 179- 185 ,(1984) , 10.1515/ZNA-1984-0211
K. Heinzinger, P. C. Vogel, A Molecular Dynamics Study of Aqueous Solutions I. First Results for LiCl in H2O Zeitschrift für Naturforschung A. ,vol. 29, pp. 1164- 1171 ,(1974) , 10.1515/ZNA-1974-0809