Basic Search / Detailed Display

Back to Search Result
Author: 劉亮廷
Liu, Liang-Ting
Thesis Title: 利用電腦模擬芳香烴類分子之螢光吸收及放射光譜
Using computer to simulate aromatic hydrocarbons' Fluorescence spectroscopy
Advisor: 蔡明剛
Tsai, Ming-Kang
Committee: 蔡明剛
Tsai, Ming-Kang
張鈞智
Chang, Chun-Chih
陳元璋
Chen, Yuan-Jang
Approval Date: 2023/03/31
Degree: 碩士
Master
Department: 化學系
Department of Chemistry
Thesis Publication Year: 2023
Academic Year: 111
Language: 中文
Number of pages: 47
Keywords (in Chinese): 吸收光譜 、螢光光譜 、芳香烴 、含時密度泛函理論
Keywords (in English): Fluorescence spectroscopy, Aromatic hydrocarbons, Time-dependent density functional theory
DOI URL: http://doi.org/10.6345/NTNU202300428
Thesis Type: Academic thesis/ dissertation
Reference times: Clicks: 390  Downloads: 0 
Share:
School Collection Retrieve National Library Collection Retrieve Error Report

    • 中文摘要 i Abstract ii 目錄 iii 圖目錄 v 表目錄 vi 第一章 緒論 1 1-1 前言 1 1-2 螢光光譜法 2 1-2-1 螢光化合物、放光原理 2 1-3 研究目標 4 第二章 實驗概述 5 2-1 密度泛函理論 (density functional theory) 5 2-1-1 實際理論 6 2-2 含時密度泛函理論(time-dependent density functional theory) 9 2-3基底函數 12 2-4 計算方法 17 2-4-1 能量狀態 17 2-4-2 初始優化結構 18 2-4-3 振動頻率 18 2-4-4 溶劑效應 18 2-4-5 激發態計算 20 2-5 本篇計算方法 22 2-5-1 範例 22 第三章 實驗結果與討論 24 3-1 螢光分子條件 24 3-2 NTO分析 24 3-3 螢光分子分類 25 3-3-1 Aromatic Hydrocarbons with methyl 25 3-3-2 Aromatic Hydrocarbons with other functional group 30 3-3-3 Polycyclic Aromatic Hydrocarbons 34 3-3-4 Oligophenylenes 39 第四章 結論與未來展望 44 參考文獻 45 附錄 47 本篇計算實驗數據、吸收光譜圖以及NTO圖 47

    1. R. Crisafully et al. / Bioresource Technology 99 (2008) 4515–4519
    2. D. González et al. / Desalination and Water Treatment 42 (2012) 94–99
    3. Kuppusamy, S., Maddela, N.R., Megharaj, M., Venkateswarlu, K., 2020a. Impact of Total Petroleum Hydrocarbons on Human Health, Total Petroleum Hydrocarbons. Springer, pp. 139-165.
    4. Manariotis, I.D., Karapanagioti, H.K., Chrysikopoulos, C.V., 2011. Degradation of PAHs by high frequency ultrasound. Water Res. 45, 2587-2594
    5. Marris, C., Kompella, S.N., Miller, M., Incardona, J.P., Brette, F., Hancox, J.C., Sørhus, E.,Shiels, H.A., 2020. Polyaromatic hydrocarbons in pollution: a heart-breaking matter. J. Physiol. 598, 227-247
    6. Rubio-Clemente, A., Torres-Palma, R.A., Penuela, G.A., 2014. Removal of polycyclic aromatic hydrocarbons in aqueous environment by chemical treatments: a review. Sci. Total Environ. 478, 201-225
    7. Wang, G., Wang, Y., Yin, W., Xu, T., Hu, C., Cheng, J., Hou, J., He, Z., Yuan, J., 2020.Seasonal exposure to PM2. 5-bound polycyclic aromatic hydrocarbons and estimated lifetime risk of cancer: a πlot study. Sci. Total Environ. 702, 135056
    8. Ball, A., Truskewycz, A., 2013. Polyaromatic hydrocarbon exposure: an ecologicalimpact ambiguity. Environ. Sci. Pollut. Res. 20, 4311-4326.
    9. Jin, R., Zheng, M., Lammel, G., Bandowe, B.A.M., Liu, G., 2020. Chlorinated and brominated polycyclic aromatic hydrocarbons: sources, formation mechanisms and occurrence in the environment. Prog. Energy Combust. Sci. 76, 100803.
    10. Abdel-Shafy, H.I., Mansour, M.S., 2016. A review on polycyclic aromatic hydrocarbons:source, environmental impact, effect on human health and remediation. Egypt. J. Pet. 25, 107-123
    11. Akinpelu, A.A., Ali, M.E., Johan, M.R., Saidur, R., Qurban, M.A., Saleh, T.A., 2019.Polycyclic aromatic hydrocarbons extraction and removal from wastewater by carbon nanotubes: a review of the current technologies, challenges and prospects. Process Saf. Environ. Protect. 122, 68-82
    12. Gaur, N., Narasimhulu, K., PydiSetty, Y., 2018. Recent advances in the bioremediation of persistent organic pollutants and its effect on environment.
    13. J. Clean. Prod. 198, 1602-1631
    14. Delgado-Saborit, J.M., Stark, C., Harrison, R.M., 2011. Carcinogenic potential, levels and sources of polycyclic aromatic hydrocarbon mixtures in indoor and outdoor environments and their implications for air quality standards. Environ. Int. 37,383-392
    15. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry. Mineola, New York: Dover Publishing. 1996. ISBN 0-486-69186-1.
    16. Hohenberg, Πerre; Walter, Kohn. Inhomogeneous electron gas. Physical Review. 1964, 136 (3B): B864–B871
    17. Kohn, Walter; Sham, Lu Jeu. Self-Consistent Equations Including Exchange and Correlation Effects. Physical Review. 1965, 140 (4A): A1133–A1138
    18. Parr, Robert G.; Yang, Weitao. Density-Functional Theory of Atoms and Molecules. Oxford University Press. 1994. ISBN 978-0-19-509276-9.
    19. Wen-Hao Liu, Zhi Wang, Zhang-Hui Chen, Jun-Wei Luo, Shu-Shen Li, Lin-Wang Wang Algorithm advances and applications of time-dependent first-principles simulations for ultrafast dynamics Wiley Volume12, Issue3 May/June 2022 e 1577
    20. M.A.L. Marques and E.K.U. Gross TIME-DEPENDENT DENSITY FUNCTIONAL
    THEORY Annu. Rev. Phys. Chem. 2004. 55:427–55
    21. A. D. Becke, J. Chem. Phys. 98 (1993) 5648
    22. https://www.photochemcad.com/
    23. 曾昭瓊.有機化學.ISBN 978-7-04-013845-0.168頁

    無法下載圖示 This full text is not authorized to be published.
    QR CODE