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

作　　者：LI Xin GONG LiDong YANG ZhongZhi 

机构地区：[1]School of Chemistry and Chemical Engeering,Liaoning Normal University,Dalian 116029,China

出　　处：《Science China Chemistry》2008年第12期1221-1230,共10页中国科学（化学英文版）

基　　金：Supported by the National Natural Science Foundation of China (Grant Nos. 20633050 and 20703022)

摘　　要：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.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.

关 键 词：atom-bond ELECTRONEGATIVITY equalization method FUSED into MOLECULAR mechanics (ABEEM/MM) MOLECULAR dynamics simulation ionic ASSOCIATION 

分 类 号：O611.3[理学—无机化学]