Sm/PAMAM纳米复合材料的制备与分子动力学模拟  

Preparation and Molecular Dynamics Simulation of Sm/PAMAM Nano-Composite

作　　者：莫尊理[1] 刘艳芝[1] 陈红[1] 李贺军[2] 孙亚玲[1] 

机构地区：[1]西北师范大学,甘肃兰州730070 [2]西北工业大学,陕西西安710072

出　　处：《稀有金属材料与工程》2007年第1期32-36,共5页Rare Metal Materials and Engineering

基　　金：国家自然科学基金(29875018);甘肃省自然科学基金(3ZS051-A25-050);国家杰出青年基金资助项目(50225210);高分子材料重点实验室重点项目

摘　　要：以SmCl3为原料,硼氢化钠为还原剂,低代(2.0G,3.0G,4.0G)PAMAM树形分子为模板兼稳定剂、制备出纳米颗粒。实验发现,其他条件相同时,树形分子代数越高,所起的模板作用越显著,即Sm/4.0GPAMAM的复合纳米颗粒粒度均匀,分散度好。应用VirtualMateriale(VM)软件对Sm/PAMAM纳米颗粒进行分子动力学模拟,从分子结构和能量变化角度研究了正则(恒定的NVT)系中复合体系的稳定性及其机理。分子动力学模拟结果显示:4.0GPAMAM更适合于作为模板剂和稳定剂,表明动力学模拟结论与实验结果一致。Sm/PAMAM（2.0G, 3.0G, 4.0G） nanocomposite was prepared using SmCl3 as starting material, NaBH4 as reduced agent, PAMAM dendrimer as template. When the other conditions were identical, the higher the generation of dendrimer was the more remarkable the role of template was. That is, the particle sizes of the Sm/4.0G PAMAM nanocomposite were homogeneous with fine dispersion. The Sm/PAMAM nanocomposite was studied by Virtual Molecule（VM） software. The molecular dynamics （MD） simulation of the nanocomposite system were performed from the view-points of molecular structure and energy＇s fluctuation in NVT system, By the motivation of this work, the stability and mechanism of the nanocomposite can be understood. The simulation results reveal that 4.0G PAMAM is suitable to be used as template and stabilizer. This result is consistent with the experiment.

关 键 词：PAMAM 模板合成 纳米复合材料 分子动力学模拟 

分 类 号：O641.3[理学—物理化学]