Title page for etd-0027115-161310


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URN etd-0027115-161310
Author Po-Hsiang Chuang
Author's Email Address No Public.
Statistics This thesis had been viewed 5606 times. Download 14 times.
Department Chemistry
Year 2014
Semester 1
Degree Ph.D.
Type of Document
Language English
Title A Computational Study of Gel Behavior and Electron Transfer Properties of Conductive Gelator in Solution
Date of Defense 2015-01-23
Page Count 98
Keyword
  • quantum mechanics
  • molecular dynamics
  • conductive gel
  • gel behavior
  • electron transfer
  • Abstract Molecular dynamics (MD) simulations were carried out to investigate the conformations of ferrocenyl-dicholesteryl N-formamidoformamide (Fc-LS2) and ferrocenyl cholesteryl N-formanidoformamide (Fc-LS) gelator in solvent of methanol 1-propanol, and 1-pentanol. Fc-LS2 and Fc-LS comprises ferrocene and cholesteryl units linked by a biocompatible N-formamidoformamide peptide unit. Our results showed that Fc-LS2 and Fc-LS formed a gel with 1-propanol and 1-pentanol respectively but not with methanol. Calculation of diffusion coefficients showed that the Fc-LS2/1-propanol and Fc-LS/1-pentanol system behave like a gel over a wide range of temperatures, while the Fc-LS2/methanol and Fc-LS/methanol system behaves more like a liquid.
    Electron transfer properties of the Fc-LS2/methanol, Fc-LS2/1-propanol, Fc-LS/methanol and Fc-LS/1-pentanol systems were also investigated by quantum mechanical (QM) calculations. The results indicated that the electron transfer integrals of the Fc-LS2/1-propanol and Fc-LS/1-pentanol system are larger than those of the Fc-LS2/methanol and Fc-LS/methanol system. The amino acid linkages contribute to improved charge-transport properties. This suggests that the former is a favorable system for electron transport. Finally, our study demonstrated that the combination of MD and QM represents an effective approach to investigate conductive-gel systems.
    Advisory Committee
  • Hsueh-Wen Chang - chair
  • Hsiao-Ching Yang - co-chair
  • Shiue-Shien Weng - co-chair
  • Chao-Ming Chiang - co-chair
  • Cheng-Lung Chen - advisor
  • Files
  • etd-0027115-161310.pdf
  • Indicate in-campus at 5 year and off-campus access at 5 year.
    Date of Submission 2015-01-27

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