分子动力学模拟高压静电场对碳酸钙结晶的影响  

MD simulation of influence of high voltage static electric field on crystallization of calcium carbonate

作　　者：王大放[1] 黄柳宾[1] 魏茂梅[1] 王甜甜[2] 田裕鑫[1] 

机构地区：[1]中国石油大学物理科学与技术学院,山东青岛266555 [2]青岛滨海学院,山东青岛266555

出　　处：《工业用水与废水》2010年第1期76-79,共4页Industrial Water & Wastewater

摘　　要：用分子动力学模拟的方法,研究了不同高压静电场对碳酸钙水溶液中水分子、Ca2+和CO32-的扩散系数及不同离子间径向分布函数的影响。结果表明,高压电场能显著增大水分子、Ca2+和CO32-的扩散系数,使三者增长最大的场强分别为1400、1100和1600 V/m。在高压静电场的影响下,晶面上的Ca2+与水分子中的氧原子间有离子键形成。高压电场使溶液中的Ca2+和CO32-间的距离有所增加,能减少两者生成碳酸钙微晶的几率。The influence of high voltage static electric field on diffusion coefficients of hydrones, Ca^2＋ and CO3^2- in calcium carbonate aqueous solution and ion radial distribution functions were studied using molecular dynamics simulation method. The results showed that, high voltage static electric field could significantly increase the diffusion coefficients of hydrones, Ca^2＋ and CO3^2-, and the electric fields which could furthest improve the said three diffusion coefficients were 1 400, 1 100 and 1 600 V/m respectively. Under the influence of high voltage static electric field, electrovalent bond between Ca^2＋ and oxygen atoms of hydrones was formed on the crystal surface. High voltage static electric field could prolong the distance between CaR＋ and CO3^2-, therefore, it could prevent them from reacting to form calcium carbonate crystal.

关 键 词：分子动力学模拟 高压静电场 扩散系数 径向分布函数 

分 类 号：X703.1[环境科学与工程—环境工程] O645[理学—物理化学]