Molecular dynamics study of screening in ionic fluids

作者: P. Keblinski , J. Eggebrecht , D. Wolf , S. R. Phillpot

DOI: 10.1063/1.481819

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摘要: Molecular-dynamics simulations of molten and gaseous NaCl are used to probe the entire range screening behaviors including weakly strongly-coupled regimes as well transition between them. Our confirm that, in accordance with Debye–Huckel theory, weakly-coupled regime (corresponding ionic gas) spatial correlations ions decay monotonically, a length, λQ, given by Debye λD, which decreases increasing coupling strength. By contrast, melt) an oscillatory manner, λQ then being envelope damped oscillations. In theoretical predictions, increases Also agreement existing theories our show that from monotonic occurs at shortest possible whic...

参考文章(29)
Ian K. Snook, Douglas Henderson, Monte Carlo study of a hard‐sphere fluid near a hard wall The Journal of Chemical Physics. ,vol. 68, pp. 2134- 2139 ,(1978) , 10.1063/1.436036
George Stell, Criticality and phase transitions in ionic fluids Journal of Statistical Physics. ,vol. 78, pp. 197- 238 ,(1995) , 10.1007/BF02183346
Frank H. Stillinger, John G. Kirkwood, Peter J. Wojtowicz, Theory of Fused Salts The Journal of Chemical Physics. ,vol. 32, pp. 1837- 1845 ,(1960) , 10.1063/1.1731031
Frank H. Stillinger, Ronald Lovett, Ion‐Pair Theory of Concentrated Electrolytes. I. Basic Concepts Journal of Chemical Physics. ,vol. 48, pp. 3858- 3868 ,(1968) , 10.1063/1.1669709
Yves Guissani, Bertrand Guillot, Coexisting phases and criticality in NaCl by computer simulation Journal of Chemical Physics. ,vol. 101, pp. 490- 509 ,(1994) , 10.1063/1.468160
R.J.F. Leote de Carvalho, R. Evans, The decay of correlations in ionic fluids Molecular Physics. ,vol. 83, pp. 619- 654 ,(1994) , 10.1080/00268979400101491
P. P. Ewald, Die Berechnung optischer und elektrostatischer Gitterpotentiale Annalen der Physik. ,vol. 369, pp. 253- 287 ,(1921) , 10.1002/ANDP.19213690304