Preparation and molecular dynamics simulation of Sm/PAMAM nano-composite

Zunli Mo; Yanzhi Liu; Hong Chen; Hejun Li; Yaling Sun

Preparation and molecular dynamics simulation of Sm/PAMAM nano-composite

Zunli Mo, Yanzhi Liu, Hong Chen, Hejun Li, Yaling Sun

School of Materials Sience and Engineering

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	32-36
Number of pages	5
Journal	Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering
Volume	36
Issue number	1
State	Published - Jan 2007

Keywords

Molecular dynamics (MD) simulation
Nanocomposite
PAMAM
Template synthesis

Cite this

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title = "Preparation and molecular dynamics simulation of Sm/PAMAM nano-composite",

abstract = "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.",

keywords = "Molecular dynamics (MD) simulation, Nanocomposite, PAMAM, Template synthesis",

author = "Zunli Mo and Yanzhi Liu and Hong Chen and Hejun Li and Yaling Sun",

year = "2007",

month = jan,

language = "英语",

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journal = "Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering",

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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 - https://www.scopus.com/pages/publications/34147138530

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 -

Preparation and molecular dynamics simulation of Sm/PAMAM nano-composite

Abstract

Keywords

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