Title page for etd-1121117-100922


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URN etd-1121117-100922
Author Yu-Ren Huang
Author's Email Address No Public.
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Department Chemistry
Year 2017
Semester 1
Degree Ph.D.
Type of Document
Language English
Title A Computational Study of Graphene Composites
Date of Defense 2017-12-14
Page Count 93
Keyword
  • Electron transport
  • Thermal dynamics
  • wrinkles
  • Molecular dynamics simulations
  • Graphene-oxide
  • Abstract In this dissertation, we studied thermal conduction and electron transfer of graphene-related compounds mixed with polymer systems by molecular dynamics simulations. This work can be divided into two parts.  .
    I. In current study of the paraffin/graphene-oxide system, our simulation results agree with the experimental observation and show that both graphene and graphene-oxide additives could enhance the thermal conductivity of paraffin, while graphene-oxide performed more efficiently than graphene. Research results showed that the origin for the heat conduction is due to the overlap of vibration modes of graphene (graphene-oxide) and paraffin. Some related physical properties, such as heat capacity, diffusion constant, also help to predict the trend of heat conduction of graphene/paraffin system. Present simulation enables us to investigate thermal dynamics which is difficult to be observed by other experimental methods.
    II. Atomistic MD simulations have been performed on a hybrid nanostructured system of dispersed graphene-oxide sheets in polydimethylsiloxane (PDMS) matrix. From the simulation the shapes of GO sheets were obtained and correlated to the electron transport properties of the system. The simulated dielectric constants are in the order PCG (404.983)> PNG (339.277) > PNSG (18.758) > PDMS (6.705).This indicates that the conductivity of the system is related to the wrinkles of GO sheets which due to the restriction of GO in the polymer matrix. In addition, these results highlight the coupling between morphology and electronic properties, which has important practical implications for the design of the large-scale high-speed graphene electronics.
    Advisory Committee
  • Hsiao-Ching Yang - chair
  • Min-Hsien Liu - co-chair
  • Ming-Der Ger - co-chair
  • Chao-Ming Chiang - co-chair
  • Chun-Hu Chen - co-chair
  • Cheng Lung Chen - advisor
  • Files
  • etd-1121117-100922.pdf
  • Indicate in-campus at 5 year and off-campus access at 5 year.
    Date of Submission 2017-12-21

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