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.
作者
MA Yanfang
刘建川
李侃社
ZHANG Zhihong
MA Yanfang;LIU Jianchuan;LI Kanshe;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)
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”。
