摘要
用分子模拟方法构建了碳酸钙六方体晶胞结构,优化了丙烯酸与丙烯酸甲酯共聚物的构型,模拟了单体不同配比时各共聚物与碳酸钙晶体之间的相互作用,并计算了其作用能量的变化。计算结果显示:所有阻垢剂分子都逐渐接近方解石晶体,活性基团占据晶体的晶格生长点或嵌入晶体内部,同时伴随小幅度的分子结构变形,抑制晶体成核而有效阻止垢的形成,或使晶体内部形成空洞,导致晶格畸变而使垢松软。同时随着丙烯酸单体的比例增大,阻垢作用更明显。
In this paper,the structures of hexagonal unit cell of calcite and copolymers of acrylic acid and methyl acrylate were optimized in terms of molecular dynamics method.The interactions between calcite and polymers of different ratios of monomers were simulated,and the continuous changes of interaction energy were also calculated.The computational results indicate that all molecules of scaling inhibitors are approaching the calcite crystal during the simulation period,then active groups will take up the growth sites of crystal or embed in the crystal cell accompanied by slight transformation of the molecules.It will prevent scale formation by inhibiting crystal nucleation,or induce crystal aberrance by producing inanition in crystal to puff the scale.With the augment of the proportion of acrylic acid monomer,the scale inhibition efficiency will be more prominent.
出处
《精细化工》
EI
CAS
CSCD
北大核心
2004年第z1期146-148,156,共4页
Fine Chemicals
关键词
阻垢剂
分子动力学
半经验分子轨道理论
scaling inhibitors
molecular dynamics
semi-empirical molecular orbital theory
作者简介
王成立(1974-),女,吉林长春人,1998年毕业于东北电力学院电厂化学专工业,学士,江苏苏源贾汪发电有限公司生技部化学专工,主要从事电厂化学以及电厂水处理技术的研究,电话:0516-2823223.联系人:夏明珠,电话:025-84315190,E-mail:Water@mail.njust.edu.cn.
