Thermal conductivity of functionalized graphene-polymer nanocomposite: A non-equilibrium molecular dynamics study

Hongyu Tang; Huaiyu Ye; Xianping Chen; Xuejun Fan; Guoqi Zhang

doi:10.1109/EuroSimE.2017.7926247

Thermal conductivity of functionalized graphene-polymer nanocomposite: A non-equilibrium molecular dynamics study

Hongyu Tang, Huaiyu Ye^*, Xianping Chen, Xuejun Fan, Guoqi Zhang

^*Corresponding author for this work

Electronic Components, Technology and Materials

Research output: Chapter in Book/Conference proceedings/Edited volume › Conference contribution › Scientific › peer-review

3 Citations (Scopus)

Abstract

Heat transfer across thermal interface material, such as graphene-polymer composite, is a critical issue for microelectronics thermal management. To improve its thermal performance, we use chemical functionalization on the graphene with hydrocarbon chains in this work. Molecular dynamics simulations are used to identify the thermal conductivity of monolayer graphene and graphene-polymer nanocomposites with and without grafted hydrocarbon chain. The influence of functionalization with hydrocarbon chains on the interfacial thermal conductance of graphene-polyethylene nanocomposites was investigated using a non-equilibrium molecular dynamics (NEMD) simulation. We also study the effects of the graft density (number of hydrocarbon chain) on the thermal conductivity of graphene and the nanocomposite.

Original language	English
Title of host publication	2017 18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2017
Publisher	Institute of Electrical and Electronics Engineers (IEEE)
ISBN (Electronic)	9781509043446
DOIs	https://doi.org/10.1109/EuroSimE.2017.7926247
Publication status	Published - 10 May 2017
Event	18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2017: 18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems - Dresden, Germany Duration: 3 Apr 2017 → 5 Apr 2017

Conference

Conference	18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2017
Country/Territory	Germany
City	Dresden
Period	3/04/17 → 5/04/17

Keywords

Functionalized graphene
Nanocomposite
Non-equilibrium molecular dynamics
Thermal conductivity

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10.1109/EuroSimE.2017.7926247

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Tang, H., Ye, H., Chen, X., Fan, X., & Zhang, G. (2017). Thermal conductivity of functionalized graphene-polymer nanocomposite: A non-equilibrium molecular dynamics study. In 2017 18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2017 Article 7926247 Institute of Electrical and Electronics Engineers (IEEE). https://doi.org/10.1109/EuroSimE.2017.7926247

Tang, Hongyu ; Ye, Huaiyu ; Chen, Xianping et al. / Thermal conductivity of functionalized graphene-polymer nanocomposite : A non-equilibrium molecular dynamics study. 2017 18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2017. Institute of Electrical and Electronics Engineers (IEEE), 2017.

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title = "Thermal conductivity of functionalized graphene-polymer nanocomposite: A non-equilibrium molecular dynamics study",

abstract = "Heat transfer across thermal interface material, such as graphene-polymer composite, is a critical issue for microelectronics thermal management. To improve its thermal performance, we use chemical functionalization on the graphene with hydrocarbon chains in this work. Molecular dynamics simulations are used to identify the thermal conductivity of monolayer graphene and graphene-polymer nanocomposites with and without grafted hydrocarbon chain. The influence of functionalization with hydrocarbon chains on the interfacial thermal conductance of graphene-polyethylene nanocomposites was investigated using a non-equilibrium molecular dynamics (NEMD) simulation. We also study the effects of the graft density (number of hydrocarbon chain) on the thermal conductivity of graphene and the nanocomposite.",

keywords = "Functionalized graphene, Nanocomposite, Non-equilibrium molecular dynamics, Thermal conductivity",

author = "Hongyu Tang and Huaiyu Ye and Xianping Chen and Xuejun Fan and Guoqi Zhang",

year = "2017",

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day = "10",

doi = "10.1109/EuroSimE.2017.7926247",

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booktitle = "2017 18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2017",

publisher = "Institute of Electrical and Electronics Engineers (IEEE)",

address = "United States",

note = "18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2017 : 18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems ; Conference date: 03-04-2017 Through 05-04-2017",

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Tang, H, Ye, H, Chen, X, Fan, X & Zhang, G 2017, Thermal conductivity of functionalized graphene-polymer nanocomposite: A non-equilibrium molecular dynamics study. in 2017 18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2017., 7926247, Institute of Electrical and Electronics Engineers (IEEE), 18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2017, Dresden, Germany, 3/04/17. https://doi.org/10.1109/EuroSimE.2017.7926247

Thermal conductivity of functionalized graphene-polymer nanocomposite: A non-equilibrium molecular dynamics study. / Tang, Hongyu; Ye, Huaiyu; Chen, Xianping et al.
2017 18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2017. Institute of Electrical and Electronics Engineers (IEEE), 2017. 7926247.

Research output: Chapter in Book/Conference proceedings/Edited volume › Conference contribution › Scientific › peer-review

TY - GEN

T1 - Thermal conductivity of functionalized graphene-polymer nanocomposite

T2 - 18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2017

AU - Tang, Hongyu

AU - Ye, Huaiyu

AU - Chen, Xianping

AU - Fan, Xuejun

AU - Zhang, Guoqi

PY - 2017/5/10

Y1 - 2017/5/10

N2 - Heat transfer across thermal interface material, such as graphene-polymer composite, is a critical issue for microelectronics thermal management. To improve its thermal performance, we use chemical functionalization on the graphene with hydrocarbon chains in this work. Molecular dynamics simulations are used to identify the thermal conductivity of monolayer graphene and graphene-polymer nanocomposites with and without grafted hydrocarbon chain. The influence of functionalization with hydrocarbon chains on the interfacial thermal conductance of graphene-polyethylene nanocomposites was investigated using a non-equilibrium molecular dynamics (NEMD) simulation. We also study the effects of the graft density (number of hydrocarbon chain) on the thermal conductivity of graphene and the nanocomposite.

AB - Heat transfer across thermal interface material, such as graphene-polymer composite, is a critical issue for microelectronics thermal management. To improve its thermal performance, we use chemical functionalization on the graphene with hydrocarbon chains in this work. Molecular dynamics simulations are used to identify the thermal conductivity of monolayer graphene and graphene-polymer nanocomposites with and without grafted hydrocarbon chain. The influence of functionalization with hydrocarbon chains on the interfacial thermal conductance of graphene-polyethylene nanocomposites was investigated using a non-equilibrium molecular dynamics (NEMD) simulation. We also study the effects of the graft density (number of hydrocarbon chain) on the thermal conductivity of graphene and the nanocomposite.

KW - Functionalized graphene

KW - Nanocomposite

KW - Non-equilibrium molecular dynamics

KW - Thermal conductivity

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U2 - 10.1109/EuroSimE.2017.7926247

DO - 10.1109/EuroSimE.2017.7926247

M3 - Conference contribution

AN - SCOPUS:85020203942

BT - 2017 18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2017

PB - Institute of Electrical and Electronics Engineers (IEEE)

Y2 - 3 April 2017 through 5 April 2017

ER -

Tang H, Ye H, Chen X, Fan X, Zhang G. Thermal conductivity of functionalized graphene-polymer nanocomposite: A non-equilibrium molecular dynamics study. In 2017 18th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems, EuroSimE 2017. Institute of Electrical and Electronics Engineers (IEEE). 2017. 7926247 doi: 10.1109/EuroSimE.2017.7926247

Thermal conductivity of functionalized graphene-polymer nanocomposite: A non-equilibrium molecular dynamics study

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