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作 者:张旭 胡艳宏[1,2,3] 李梅[1,2,3] 柳召刚 唐茂[1,2,3] 胡泽 ZHANG Xu;HU Yan-hong;LI Mei;LIU Zhao-gang;TANG Mao;HU Ze(School of Materials and Metallurgy,Inner Mongolia University of Science and Technology,Baotou 014010,China;Key Laboratory of Rare Earth Hydrometallurgy and Light Rare Earth Application,Inner Mongolia Autonomous Region,Baotou 014010,China;Key Laboratory of Green Extraction and Efficient Use of Light Rare Earth Resources,Ministry of Education,Baotou 014010,China)
机构地区:[1]内蒙古科技大学材料与冶金学院,内蒙古包头014010 [2]内蒙古自治区稀土湿法冶金与轻稀土应用重点实验室,内蒙古包头014010 [3]轻稀土资源绿色提取与高效利用教育部重点实验室,内蒙古包头014010
出 处:《稀土》2021年第5期68-74,共7页Chinese Rare Earths
基 金:教育部创新团队项目(IRT1065);国家自然科学基金项目(21666029);内蒙古自然科学基金项目(2016MS0223);草原英才个人培养项目。
摘 要: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.
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