Study On Quantum Chemistry Of Coal Structure And Reactivity

The quantum chemistry calculation method has been gradually used to study the correlation between coal structure and reactivity in coal chemistry. The method has gradually formed a new research branch, and provided a feasible scheme for dealing with coal structure. How to choose and build an appropriate coal structure is a key issue for the application of quantum chemistry calculation method. It is a practical method to construct the Local Micro-Structure Model of Coal (LMSMC) for application of quantum chemistry calculation method to coal structure and reactivity.This dissertation presents the idea of constructing the different LMSMC for specific properties of coal and studying on correlation between coal structure and reactivity using quantum chemistry calculation method. Seven types of LMSMCs that could be used for quantum chemistry calculation are built: the fractional structure models describing thermal chemical properties of coal, the polycyclic aromatic compound models describing UV-Vis absorption properties of coal, the substituted polycyclic aromatic hydrocarbon edge models describing surface electric potential properties of coal, the fractional structure models describing gas adsorption on coal surface, the phenol hydroxyl self-associated model describing hydrogen bond in coal, the fixed structure models and optimized structure models describing the solvent extraction of coal. These types of models are used for quantum chemistry calculation to illustrate the relationship between the structures and properties.The idea of "Multipoint Calculation and Whole Average" was put forward, which effectively reduces the error resulting from the chance of using different initial structures in the process of quantum chemistry calculation. The result more accurately describes the interaction between larger coal model molecule...