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

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.