NDLI: Molecular dynamics simulations of LiCl association and NaCl association in water by means of ABEEM/MM

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Molecular dynamics simulations of LiCl association and NaCl association in water by means of ABEEM/MM

Content Provider	Springer Nature Link
Author	Li, Xin Gong, LiDong Yang, ZhongZhi
Copyright Year	2008
Abstract	Constrained molecular dynamics simulations have been used to investigate the LiCl and NaCl ionic association in water in terms of atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM). The simulations make use of the seven-site fluctuating charge and flexible ABEEM-7P water model, based on which an ion-water interaction potential has been constructed. The mean force and the potential of mean force for LiCl and NaCl in water, the charge distributions, as well as the structural and dynamical properties of contact ion pair dissociation have been investigated. The results are reasonable and informative. For LiCl ion pair in water, the solvent-separated ion pair configurations are more stable than contact ion pair configurations. The calculated PMF for NaCl in water indicates that contact ion pair and solvent-separated ion pair configurations are of comparable stability.
Starting Page	1221
Ending Page	1230
Page Count	10
File Format	PDF
ISSN	10069291
Journal	Science in China Series B: Chemistry
Volume Number	51
Issue Number	12
e-ISSN	18622771
Language	English
Publisher	SP Science in China Press
Publisher Date	2008-12-05
Publisher Place	Heidelberg
Access Restriction	Subscribed
Subject Keyword	atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM) molecular dynamics simulation ionic association Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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