Comparative Studies for the PAMAM/RE and HPAE/RE (RE=La, Nd, and Eu) Based on Molecular Dynamics Simulations

Abstract:

Dendrimer used as template which can better control the size, shape and dispersion of the rare metal nanoparticles. In this paper, we comparatively studied the nanocomposites of the polyamidoamine dendrimer PAMAM/RE and hyperbranched poly (amine-ester) HPAE/RE (RE=La, Nd, and Eu) based on the molecular dynamics simulation method. It was theoretically discussed the feasibilities of the PAMAM and HPAE as templates, the results show that the system energies decreases and tends to be stable after the compositions of the template molecules PAMAM and HPAE with the rare metal atoms (La, Nd, and Eu). Among them, changes of bond stretching, bond angle bending energy and van der Waals play a key role to the potential changes. The radiuses of gyrations of the composite systems are all smaller than the corresponding template molecules. The molecular dynamic information obtained by using of molecular simulation can not only make a reasonable explanation for the macroscopic experimental phenomena, but also greatly promote the development and application of the dendrimers.

• Periodical: Advanced Materials Research (Volume 1088)
• Pages: 28-32
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1088.28
• Online since: February 2015
• Authors: Sui Qin Li, Yan Zhi Liu*, Ling Ling Lv, Yuan Cheng Zhu
• Keywords: Dendrimer, Molecular Dynamics Simulation, Rare Metal Nano-Composites, Template Synthesis

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