Software Technology In The Carbon Nanotubes And Polycyclic Aromatic Hydrocarbons In Visual Computing Applications

Carbon Nanotubes and Polycyclic Aromatic Hydrocarbons (PAHs) are importantresearch objects of structural chemistry. Hexagonal system, which is used to representmathematicalIy PAHs in organic chemistry, is developed perfectly in this century. While thetheories concerning different topological invariants and parameters on hexagonal systemstend gradual1y to achieve great successes, the performance of the calcu1ations by pen andpaper is still rather tedious, or even impossibIe, when the size of molecules increases. At thesame time, computer software and hardware have gained 1arge development during recentyears. The powerful CPU and other sophisticate techniques make it possib1e to solve veryheave computations. So we can develop some software to facilitate the research on largesize carbon nanotubes and hexagonaI systems.Based on some existing theoretical results in graph theory and organic chemistry, andwith the help of modern software techniques, we have developed some algorithms and asoftware package for the counting of Kekule structures on SwnT (Single-WaIled carbonNanoTube), via enumeration or the Kasteleyn a1gorithm. They can deal with any helicalSWNTs. By applying Kasteleyn a1gorithm, we can rapidly calculate the KekuIe structurecounts for large-scaIe SWNTs. By the way, the 3D graph of SWNTs are also simulated.In this work, we have also tried to make use of the k-matchings to analyze the reactionactivity of atoms in PAHs. The resu1tS are the same as what we have got by using front-orbittheory and the direct observations from the chemicaI labs.All the aIgorithms discussed in this thesis are implemented in a software packagenamed ((HexNanotube)) .The thesis is organized as following:Chapterl. Basic Concepts and Relevant Calculations of Hexagonal Systcms.The basic concepts of hexagonal systems are introduced. We also recommend twocalculating methods for the Kekule structure count on hexagonal systems f enumeration andfOrmula aPplying. The main tasks of calculation are listed in the last section.Chapter2. Software Techniques. Software techniques aPplied in this thesis, such asDatabase \ Data Structure and Design & Analysis of Algorithm \ Object OrientedProgramming. Software Engineering,.. .,etc, are briefly introduced in this part.Chapter3. The Kekule structures count on SWNTs and some fullerenes. Thischapter introduces the SWNT's mathematical model and its geometry characters in details.We have deve1oped the algorithms for the KekuIe structure count on SWNTs viaenumeration and the Kasteleyn algorithm. The 3D diagrams of SWNTs are a1so simu1ated.At the same time, the Kekule structure count fOr a paFticular kind of fullerenes -- C--X0is recommended.Chaptcr4. The visual design on the study of rcaction activity of atoms in PAHs.We have ana1yzed the stability of the subsystem after de1eting some single atom from thehexagon system. We hatle discussed the k-matchings by using the relevant matchingpolynomial.74Chapter5. Introduction to thc software and its functions. A software named((HexNanotube)) is developed by using C++ Builder 5.0, and its user's manual is brieflyintroduced in this chapter.