TY - JOUR
T1 - Preparation and molecular dynamics simulation of Sm/PAMAM nano-composite
AU - Mo, Zunli
AU - Liu, Yanzhi
AU - Chen, Hong
AU - Li, Hejun
AU - Sun, Yaling
PY - 2007/1
Y1 - 2007/1
N2 - 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.
AB - 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.
KW - Molecular dynamics (MD) simulation
KW - Nanocomposite
KW - PAMAM
KW - Template synthesis
UR - http://www.scopus.com/inward/record.url?scp=34147138530&partnerID=8YFLogxK
M3 - 文章
AN - SCOPUS:34147138530
SN - 1002-185X
VL - 36
SP - 32
EP - 36
JO - Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering
JF - Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering
IS - 1
ER -