以SmCl3为原料,硼氢化钠为还原剂,低代(2.0G3.0G,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Virtual Materiale(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.