水解聚马来酸酐的微观阻垢机理研究

The antiscaling micromechanism study of hydrolytic maleic anhydride polymers

利用分子模拟方法优化了水解聚马来酸酐的构型,模拟了水解程度不同时各聚合物与碳酸钙晶体之间的相互作用,并计算了其作用能量和原子键距的变化。计算结果显示:所有阻垢剂分子均逐渐接近方解石晶体,阻垢剂分子链中的活性羧酸基团与Ca2+螯合,某些基团与Ca2+离子的键距越来越趋近,占据晶体的晶格生长点或嵌入晶体内部,同时分子结构存在小幅度的变形;说明该聚合物的阻垢机理是抑制晶体成核即抑制碳酸钙的长大,同时使晶体晶格扭曲畸变使垢松软。作用后动能、势能和总能量均有不同程度的降低,趋于更稳定的构型,并随着水解度的增大,阻垢作用更加明显。

In this paper, the structures of hydrolytic maleic anhydride polymers were optimized in terms of molecular dynamics method. The interactions between calcite and polymers of different ratios of hydrolysis were simulated, the continuous changes of interaction energy and distance were also calculated. The computational results indicate that all molecules of scaling inhibitors are approaching the calcite crystal during the simulation period, then active carboxy groups of scaling inhibitors chelate with Ca^2＋ , the distances between some groups and calcium ion are more and more near, then take up the growth sites of crystal or embed in the crystal cell accompanied by light transformation of the molecules strcture. It will prevents that scale formation was inhibited by inhibiting crystal nucleation and ＂inducing crystal twisting and aberrance to soften the scale. The structures of scale inhibitors tend to more stabilization along with the de scent of kinetic energy, potential energy and total energy. With the rising of ratios of hydrolysis, the scale inhibition efficiency will be more prominent.