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Molecular Design and Mechanistic Simulation on Orientated Synthesis of High Energy Density Fuel

Author: KongJing
Tutor: ZhangXiangWen
School: Tianjin University
Course: Chemical processes
Keywords: High energy density fuel Density functional theory Molecular Design Reaction Mechanism Transition state Nonclassical ion theory
CLC: TQ511
Type: PhD thesis
Year: 2011
Downloads: 59
Quote: 0
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Abstract


The high energy density fuel has a very wide range of uses of such fuels is not only an important the academic theoretical significance and far-reaching value. But the vast majority of current research is only limited to the experimental synthetic fuel chemical theory research is very small. In this paper, the basic theory of design and synthesis of high-density fuel system, including the fuel's molecular design and performance assessment of fuel molecules directed synthesis reaction process simulation, to provide theoretical guidance and technical support for the synthesis of high-density fuel. Select the probes of the high density fuel system mainly includes three categories: polycyclic hydrocarbons, adamantane, and aromatic hydrocarbons. The outline of the research are as follows: search for new potential high energy density fuel, the theoretical design of the three types of 52 kinds of polycyclic hydrocarbons: cyclopropanation and methyl-substituted polycyclic hydrocarbon, [n] ribs alkoxy and cubane derivative . Group contribution method and quantum chemical methods to estimate the physical and chemical properties and energy characteristics. Provide the basis by molecular design Transitivity assessment, the establishment of the thermodynamic properties of the basic theory of the polycyclic hydrocarbon fuels, for the synthesis history of the fuel design and heterogeneous rearrangement analog. Computer simulation dicyclopentadiene (DCPD) for raw materials directed synthesis of polycyclic hydrocarbon fuels microscopic reaction mechanism: Diels-Alder? Hydrogenation and cyclopropanation process, and was informed that the filtering of the analog system configuration, electronic structure, thermodynamic properties kinetic properties, bridge rules, concerted reaction mechanism polycyclic hydrocarbon fuel reaction synthesis of the basic theoretical results lay the foundation for fuel heterogeneous rearrangement. The polycyclic hydrocarbons as a probe molecule, a halogenated polycyclic hydrocarbon fuel heterogeneous Wagner-Meerwein rearrangement reaction theory, including camphenyl, norbornyl and pinayl three types of high-density fuel rearrangement system. Elaborated in theory, the system with a new type of non-classical ion embed alkoxy ion of the model building, norbornyl ions on the path of the \characterization of the potential energy surface and polycyclic the heterogeneous basic theory of hydrocarbon fuels. The probe molecule adamantane ene research adamantane class fuel halogenated reaction theory. Proposed adamantane ethylenically halogenation reaction of three possible mechanisms: radical, an ion and a radical positive ions. Different from the classic carbocation assume that the characteristic reaction regioselectivity and stereospecific root of ion-pair mechanism reasonably elaborate. Benzene, naphthalene, anthracene and phenanthrene as the probe molecule, the halogenation reaction of the aromatic hydrocarbons of high density fuels theory. Exploring the addition reaction of benzene and benzene aromatic halogen substitution reaction inherent competitive. By ion model, given a a more classic Wheland positive ion complete Benzene - bromine molecule reaction potential energy surface proposed collaborative mechanism for the direct electrophilic substitution of benzene found aromatics addition reaction more than replace the inherent advantages obtained substituted products important addition - elimination path does not contain any Wheland intermediates calculated that improve and enrich the classical theory of Aromatic halogenated reaction.

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