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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Ab initio studies on the diffusion mechanism of vinyl bromide through p-tert-butylcalix[4]arene. / 乙烯溴在異丁基杯(四)芳烴晶體中擴散機理的從頭算研究 / Ab initio studies on the diffusion mechanism of vinyl bromide through p-tert-butylcalix[4]arene. / Yi xi xiu zai yi ding ji bei (si) fang jing jing ti zhong kuo san ji li de cong tou suan yan jiu

January 2005 (has links)
Zhang Liang = 乙烯溴在異丁基杯(四)芳烴晶體中擴散機理的從頭算研究 / 章良. / Thesis submitted in: August 2004. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2005. / Includes bibliographical references. / Text in English; abstracts in English and Chinese. / Zhang Liang = Yi xi xiu zai yi ding ji bei (si) fang jing jing ti zhong kuo san ji li de cong tou suan yan jiu / Zhang Liang. / TITLE PAGE --- p.i / THESIS COMMUTE --- p.ii / ABSTRACT (English) --- p.iii / ABSTRACT (Chinese) --- p.iv / ACKNOWLEDGMENTS --- p.v / TABLE OF CONTENTS --- p.vi / LIST OF FIGURES --- p.viii / LIST OF TABLES --- p.ix / Chapter CHAPTER 1 --- Introduction / Chapter 1.1 --- Background Information of Calixarenes --- p.1 / Chapter 1.1.1 --- "History, Synthesis and Applications" --- p.1 / Chapter 1.1.2 --- Physical Properties --- p.2 / Chapter 1.1.3 --- Conformation of Calix[4]arenes --- p.3 / Chapter 1.1.4 --- Inclusion and Host-Guest Interactions --- p.4 / Chapter 1.2 --- Computational Theory --- p.8 / Chapter 1.2.1 --- Framework of Self-Consistent Field (SCF) --- p.8 / Chapter 1.2.2 --- Density function theory (DFT) --- p.9 / Chapter 1.3 --- Constrained Optimization Methods --- p.13 / Chapter 1.3.1 --- Introduction --- p.13 / Chapter 1.3.2 --- Augmented Lagrangian Method --- p.14 / Chapter 1.4 --- References --- p.16 / Chapter CHAPTER 2 --- Transformations of TBC4 Crystals / Chapter 2.1 --- Introduction and Experimental Results --- p.19 / Chapter 2.2 --- "II (""ab/ab"") to I (""ab/cd"") Transformation" --- p.21 / Chapter 2.3 --- "I (""ab/cd"") to III (Capsule) Transformation" --- p.25 / Chapter 2.4 --- Torsion of Capsulation --- p.27 / Chapter 2.5 --- References --- p.31 / Chapter CHAPTER 3 --- Diffusion through TBC4 Crystal / Chapter 3.1 --- Experimental Facts --- p.32 / Chapter 3.1.1 --- Kinds of TBC4 Inclusions --- p.32 / Chapter 3.1.2 --- "Inclusions of O2, vinyl bromide, toluene in TBC4" --- p.36 / Chapter 3.2 --- Diffusion of 02 in “ab/cd´ح TBC4 --- p.40 / Chapter 3.3 --- Diffusion of Vinyl Bromide through TBC4 --- p.44 / Chapter 3.3.1 --- "Vinyl bromide diffuses in ""ab/cd"" TBC4" --- p.45 / Chapter 3.3.2 --- Transformation/migration mechanism --- p.47 / Chapter 3.4 --- References --- p.51

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