Mg^(2+)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 Mg^(2+) on Calcite Crystal Growth

作　　者：王世燕 袁顺东 卢贵武[2] 

机构地区：[1]中国石油大学(华东)理学院,山东青岛266580 [2]中国石油大学(北京)数理系,北京102249

出　　处：《青岛大学学报（自然科学版）》2012年第3期41-45,共5页Journal of Qingdao University(Natural Science Edition)

基　　金：教育部科学技术研究重点资助项目(108023)

摘　　要：采用分子动力学(MD)方法模拟计算了方解石(11-0)、(104)晶面分别与Mg2+、Ca2+的相互作用。结果表明,在相同的外界条件下,方解石两个晶面与Mg2+的结合能均大于它们与Ca2+的结合能,说明这两个晶面易对Mg2+形成优先吸附。(11-0)晶面上的结合能远大于(104)面上的结合能,说明前者比后者更活跃。由于Mg2+的优先吸附占据了原本属于Ca2+的晶格点,因此引起方解石晶体发生形变进而达到了阻止方解石晶体生长的结果。通过对体系的对关联函数g(r)的分析,证明方解石晶面与Mg2+和Ca2+均形成了化学键,但前者更强一些,进一步说明了Mg2+的阻垢作用。The molecular dynamics （MD）method was used to simulate the mechanism of Mg^2＋ to effect the growth of the calcite crystal. Mg^2＋ and Ca^2＋ 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 Mg^2＋ 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 Mg^2＋-O^2- and Ca^2＋-O^2z-on calcite surface, which may be the intrinsic reason that Mg^2＋ 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 

分 类 号：O643.1[理学—物理化学]