| URN |
etd-0027115-161310 |
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| Author |
Po-Hsiang Chuang |
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| Author's Email Address |
No Public. |
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| Statistics |
This thesis had been viewed 5606 times. Download 14 times. |
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| Department |
Chemistry |
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| Year |
2014 |
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| Semester |
1 |
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| Degree |
Ph.D. |
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| Type of Document |
|
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| Language |
English |
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| Title |
A Computational Study of Gel Behavior and Electron Transfer Properties of Conductive Gelator in Solution |
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| Date of Defense |
2015-01-23 |
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| Page Count |
98 |
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| Keyword |
quantum mechanics
molecular dynamics
conductive gel
gel behavior
electron transfer
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| 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. |
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| 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
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| Files |
Indicate in-campus at 5 year and off-campus access at 5 year. |
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| Date of Submission |
2015-01-27 |
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