Lithium Behavior in Salt-water System Explored by Molecular Dynamics Simulation  

作　　者：MA Yanfang LIU Jianchuan LI Kanshe ZHANG Zhihong MA Yanfang;刘建川;李侃社;ZHANG Zhihong(Chemistry and Chemical Engineering College,Xi’an University of Science and Technology,Xi’an 710054,China;Key Laboratory of Comprehensive and Highly Efficient Utilization of Salt Lake Resources,Qinghai Institute of Salt Lakes,Chinese Academy of Sciences,Xining 810008,China;Key Laboratory of Salt Lake Resources Chemistry of Qinghai Province,Xining 810008,China;Beijing National Laboratory for Molecular Sciences and State Key Laboratory of Molecular Reaction Dynamics,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China;Innovation Academy for Green Manufacture,Chinese Academy of Sciences,Beijing 100190,China)

机构地区：[1]Chemistry and Chemical Engineering College,Xi’an University of Science and Technology,Xi’an 710054,China [2]Key Laboratory of Comprehensive and Highly Efficient Utilization of Salt Lake Resources,Qinghai Institute of Salt Lakes,Chinese Academy of Sciences,Xining 810008,China [3]Key Laboratory of Salt Lake Resources Chemistry of Qinghai Province,Xining 810008,China [4]Beijing National Laboratory for Molecular Sciences and State Key Laboratory of Molecular Reaction Dynamics,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China [5]Innovation Academy for Green Manufacture,Chinese Academy of Sciences,Beijing 100190,China

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2020年第6期1016-1020,共5页武汉理工大学学报（材料科学英文版）

基　　金：Funded by the Innovation Academy for Green Manufacture,CAS“IAGM2020C01”;the Key R&D and the Transformation Projects in Qinghai Province(2019-GX-167);CAS“Light of West China”。

摘　　要：The molecular dynamics simulation method was adopted to study the transient characteristics of Li^+,CO3^2-,and SO4^2- in Na^+,K^+,Li^+,Cl^-,and SO4^2-/H2O system.The composition of Na^+,K^+,Li^+,Cl^-,SO4^2- and CO3^2- was selected to optimize the initial structural model and conduct dynamic simulation.The mean azimuth shift and diffusion coefficient of Li^+,CO3^2-,and SO4^2- in the system,the radial distribution function and potential energy between Li^+ and -OW,SO4^2- and -OW as well as CO3^2- and -OW,and the dielectric constant of hydrogen bond were expounded and analyzed.At the same time,the Li enrichment behavior in the evaporation process of salt lake brine was analyzed based on the simulated data.The results show that the simulation results are in good agreement with the experimental values,which verifies that,compared with other ions,the crystallization of Li^+ and SO4^2- occurs earlier after reaching saturation.

关 键 词：salt lakes Li^+ CO3^2- SO4^2- MD salt water system 

分 类 号：TS396.5[轻工技术与工程]