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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。
The configuration of hydrolyzed polymaleic anhydride was optimized by molecular simulation. The interactions between polymers and calcium carbonate crystals were simulated under different degree of hydrolysis, and the changes of their interaction energy and atomic bond distance were calculated. Calculated results show that all scale inhibitor molecules are gradually close to the calcite crystal, and the active carboxylic acid groups in the scale inhibitor chelate with Ca2 +. The bond distance between some groups and Ca2 + ions is getting closer and closer, occupying the crystal Lattice growth or embedded in the crystal lattice at the same time, there is a slight deformation of the molecular structure; that the scale inhibition mechanism of the polymer is to inhibit the nucleation of calcium carbonate growth that is inhibited, while the crystal lattice distortions so loose scale loose . After the action, kinetic energy, potential energy and total energy decreased to some extent and tended to be more stable. With the increase of degree of hydrolysis, the scale inhibition effect became more obvious.