Molecular dynamics simulation of temperature effect on dendrimer/NanoGs/PPy interface material

Yaling Sun; Zunli Mo; Hong Chen; Ruibin Guo; Lijun Qiao; Hejun Li

doi:10.1016/j.commatsci.2009.02.017

Molecular dynamics simulation of temperature effect on dendrimer/NanoGs/PPy interface material

Yaling Sun, Zunli Mo, Hong Chen, Ruibin Guo, Lijun Qiao, Hejun Li

School of Materials Sience and Engineering

Northwest Normal University

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

6 Scopus citations

Abstract

Temperature effect of dendrimer/graphite nanosheets/polypyrrole (dendrimer/NanoGs /PPy) interface material has been investigated by molecular dynamics (MD) simulation to reveal its work mechanism as molecular thermoswitch (temperature sensitive switch). Interfacial energy, structure and thermoswitch mechanism were studied in temperature range of 300-440 K. Effective interaction, uniform distribution and appropriate coating of interfaces lead to the high compatibility at 360 K. Incompact and weak coating interfaces result in steady and low compatibility at 340 K and 400 K, respectively. The dendrimer/NanoGs/PPy interface material working as a thermoswitch is realized by geometry change of dendrimer driven by its interfacial interactions with PPy and NanoGs at various temperatures.

Original language	English
Pages (from-to)	162-166
Number of pages	5
Journal	Computational Materials Science
Volume	46
Issue number	1
DOIs	https://doi.org/10.1016/j.commatsci.2009.02.017
State	Published - Jul 2009

Keywords

Dendrimer
Interface structure
Temperature effect
Thermoswitch

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10.1016/j.commatsci.2009.02.017

Cite this

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title = "Molecular dynamics simulation of temperature effect on dendrimer/NanoGs/PPy interface material",

abstract = "Temperature effect of dendrimer/graphite nanosheets/polypyrrole (dendrimer/NanoGs /PPy) interface material has been investigated by molecular dynamics (MD) simulation to reveal its work mechanism as molecular thermoswitch (temperature sensitive switch). Interfacial energy, structure and thermoswitch mechanism were studied in temperature range of 300-440 K. Effective interaction, uniform distribution and appropriate coating of interfaces lead to the high compatibility at 360 K. Incompact and weak coating interfaces result in steady and low compatibility at 340 K and 400 K, respectively. The dendrimer/NanoGs/PPy interface material working as a thermoswitch is realized by geometry change of dendrimer driven by its interfacial interactions with PPy and NanoGs at various temperatures.",

keywords = "Dendrimer, Interface structure, Temperature effect, Thermoswitch",

author = "Yaling Sun and Zunli Mo and Hong Chen and Ruibin Guo and Lijun Qiao and Hejun Li",

year = "2009",

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T1 - Molecular dynamics simulation of temperature effect on dendrimer/NanoGs/PPy interface material

AU - Sun, Yaling

AU - Mo, Zunli

AU - Chen, Hong

AU - Guo, Ruibin

AU - Qiao, Lijun

AU - Li, Hejun

PY - 2009/7

Y1 - 2009/7

N2 - Temperature effect of dendrimer/graphite nanosheets/polypyrrole (dendrimer/NanoGs /PPy) interface material has been investigated by molecular dynamics (MD) simulation to reveal its work mechanism as molecular thermoswitch (temperature sensitive switch). Interfacial energy, structure and thermoswitch mechanism were studied in temperature range of 300-440 K. Effective interaction, uniform distribution and appropriate coating of interfaces lead to the high compatibility at 360 K. Incompact and weak coating interfaces result in steady and low compatibility at 340 K and 400 K, respectively. The dendrimer/NanoGs/PPy interface material working as a thermoswitch is realized by geometry change of dendrimer driven by its interfacial interactions with PPy and NanoGs at various temperatures.

AB - Temperature effect of dendrimer/graphite nanosheets/polypyrrole (dendrimer/NanoGs /PPy) interface material has been investigated by molecular dynamics (MD) simulation to reveal its work mechanism as molecular thermoswitch (temperature sensitive switch). Interfacial energy, structure and thermoswitch mechanism were studied in temperature range of 300-440 K. Effective interaction, uniform distribution and appropriate coating of interfaces lead to the high compatibility at 360 K. Incompact and weak coating interfaces result in steady and low compatibility at 340 K and 400 K, respectively. The dendrimer/NanoGs/PPy interface material working as a thermoswitch is realized by geometry change of dendrimer driven by its interfacial interactions with PPy and NanoGs at various temperatures.

KW - Dendrimer

KW - Interface structure

KW - Temperature effect

KW - Thermoswitch

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DO - 10.1016/j.commatsci.2009.02.017

M3 - 文章

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SN - 0927-0256

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JO - Computational Materials Science

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Molecular dynamics simulation of temperature effect on dendrimer/NanoGs/PPy interface material

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Keywords

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