青岛大学学报（自然科学版）2012，Vol.25Issue(3)：41-45,5.DOI:10.3969/j.issn.1006-1037.2012.08.010
Mg2+影响方解石晶体生长机制的分子动力学研究
Molecular Dynamics Study of Influence of Mg2+ on Calcite Crystal Growth
摘要
Abstract
The molecular dynamics (MD)method was used to simulate the mechanism of Mg2+ to effect the growth of the calcite crystal. Mg2+ and Ca2+ were located respectively on the same position of calcite (110) and (104) surfaces and the interactions between them were investigated. The results show that calcite crystal has a prior adsorption of Mg2+ on both surfaces by analyzing the binding energies of the interaction systems, which may cause a morphology change in calcite crystal. The Pair Correlation Function g(r) a-nalysis shows that the chemical bonds have formed between Mg2+-O2- and Ca2+-O2- on calcite surface, which may be the intrinsic reason that Mg2+ can influence the growth of calcite crystal.关键词
Mg2+/方解石/分子动力学/结合能/对关联函数Key words
Mg2+ / calcite/ molecular dynamics, binding energy/ Pair Correlation Function分类
化学化工引用本文复制引用
王世燕,袁顺东,卢贵武..Mg2+影响方解石晶体生长机制的分子动力学研究[J].青岛大学学报（自然科学版）,2012,25(3):41-45,5.基金项目
教育部科学技术研究重点资助项目(108023) （108023）
