壬基酚聚氧乙烯醚调控碳酸铈晶体生长机理的分子动力学模拟

Mesoscopic Simulation and Molecular Dynamics Simulation of the Growth Mechanism of Ce(CO) Regulated by NPEO

采用分子动力学模拟的方法构建了真空层—聚合物层—晶面层模型,通过对碳酸铈不同晶面体系中势能、相互作用能、形变能进行比较,得到了优势作用晶面(202)晶面,发现在三个晶面中,壬基酚聚氧乙烯醚在(242)晶面体系内相互作用能和形变能均为最小,解释了碳酸铈晶体厚度沿(242)晶面生长的原因。红外光谱显示NPEO中官能团和Ce^(3+)没有形成新键,结合动力学前后模型变化情况及径向分布函数和NPEO键长—概率密度曲线,得出晶面与NPEO间的相互作用机理为静电作用。

A vacuum layer-polymer layer-crystal surface layer model was constructed by using molecular dynamics simulation methods. By comparing potential energy, interaction energy and deformation energy in different crystal surface systems of cerium carbonate, the dominant crystal surface was obtained(202). It is found that among the three crystal planes, the nonylphenol polyoxyethylene ether has the smallest interaction energy and deformation energy in the(242) crystal plane system, which explains the reason for growth of cerium carbonate crystal along the(242) crystal plane in the previous experiments. Infrared spectroscopy showed that the functional group and Ce^(3+) did not form a new bond in NPEO. Combined with the dynamics of the model, the radial distribution function and the NPEO bond length-probability density curve, the interaction mechanism between the crystal plane and NPEO was electrostatic.