计算机模拟阴离子对碳酸镍结晶过程的影响  

A Computer Simulation Study of the Effects of Anions on Nickel Carbonate Crystallization Process

作　　者：刘昉[1] Nora H. de Leeuw 张昭[1] 

机构地区：[1]四川大学化学工程学院,成都610065 [2]Department of Chemistry, University College of London, London WC1H 0AJ, UK

出　　处：《无机化学学报》2009年第10期1823-1828,共6页Chinese Journal of Inorganic Chemistry

基　　金：国家留学基金委“国家建设高水平大学公派研究生项目”资助

摘　　要：本文采用原子模拟技术,研究了不同溶液中碳酸镍的结晶行为。结果表明,水化作用使碳酸镍晶体更稳定,形貌更规整。杂质阴离子SO42-与碳酸镍晶体表面的作用力较强,但对其形貌影响不大。Cl-对表面的作用力较弱,但使晶体形貌更不规则。在模拟的几种情况中,碳酸镍的(104)晶面均是最主要的显露面。模拟结果能与实验现象很好吻合。Crystallization behaviors of nickel carbonate in different solutions are investigated via atomistic simulation technique. Simulation results show that the effect of hydration on the surface enables surface more stable and morphology more regular. The interaction between SO4^2- and crystal surface is strong but SO4^2- has little effect on the crystal morphology. Cl^- has relatively weaker interaction with the surface but makes the crystal morphology irregular. Only dominant （104） face is expressed in each mentioned cases. The simulation results are in good agreement with experiments.

关 键 词：计算机模拟 碳酸镍 结晶过程 阴离子影响 

分 类 号：O614.813[理学—无机化学]