碳酸钙水溶液的模拟研究  

Simulation on an aqueous solution of Calcium Carbonate

作　　者：游秀芬[1,2] 张雪峰[1] 游小嘉[3] 

机构地区：[1]内蒙古科技大学理学院,内蒙古包头014010 [2]太原大学教育学院物理系,太原030001 [3]北方自动控制技术研究所,太原030006

出　　处：《华中师范大学学报（自然科学版）》2012年第6期686-689,共4页Journal of Central China Normal University：Natural Sciences

基　　金：内蒙古自治区包头市重大科技攻关项目(2007Z1009)

摘　　要：选取方解石水溶液和文石水溶液为研究对象,采用分子动力学方法,对构建的碳酸钙水溶液进行分子动力学模拟计算.计算结果表明:水分子的活性及渗透性随温度上升呈增大趋势,只有333K温度下明显降低.方解石水溶液中Ca2+和CO23-的扩散系数随温度变化波动较大,文石水溶液中Ca2+和CO23-的扩散系数呈逐渐上升趋势.模拟得到的文石水溶液Ca2+-CO23-径向分布函数图和H2O径向分布函数图第一、二峰高度明显低于方解石水溶液.计算结果还显示离子与方解石晶面的相互作用能比文石晶面高0.02kcal/mol.In order to study the Calcium Carbonate crystallization,the aqueous solution of calcite and the aqueous solution of aragonite are treated as the research object by using the Molecular dynamics simulate the Calcium Carbonate system.The conclusions are drew that the diffusion coefficient of water molecules increases ceaselessly with the increasing of the temperature and it＇s relatively small only when the temperature is 333 K.And it＇s also concluded that the diffusion coefficients of Ca2＋and CO2-3 in the aqueous solution of calcite vary relatively with the increasing of the temperature and those in the aqueous solution of aragonite increases ceaselessly.The radial distribution function graphs of Ca2＋-CO2-3 and H2O the simulation has concluded display that the first and the second peak height is obviously lower than that of the aqueous solution of aragonite.Then it＇s calculated that the binding energy between the surface of calcite and 0.02 kcal/mol higher than the surface of aragonite.

关 键 词：碳酸钙 分子动力学 模拟 

分 类 号：O645[理学—物理化学]