The Study Of Low Temperature Oxidation Process On Active Groups Of Coal Molecule

Though china has many coal resource,but the spontaneous combustion of coal cause a lot of waste.The mine's fire which caused by the spontaneous combustion not only bring economic lose,but also imperil mineworkers' security.In order to insure the safety produce of coal,it is very important to enhance the study of coal's spontaneous combustion.Nowadays the oxidation of coal is well researched by many scholars in different ways.But because of many influencing factors and the complexity of coal's structure,the process of coal's spontaneous combustion do not have a determinate result.They studied the mechanism of coal spontaneous combustion from different expe -rimentation.But the study of the microcosmic reaction mechanism of coal molecular is a few.With the development of computer technique, the quantum chemistry expands faster. Quantum chemistry academic calculation is more and more important in daily researches.It will offer academic basics to the practical problems.Based on the investigative results into active groups on the surface of coal molecule,oxidation process of active groups are simulated with Gaussian-03W quantum chemistry calculational software.Kinetics parameters and enthalpy changes during oxidation of main active groups are calculated,key processes controling oxidation of coal in lower temperature are determined,quantitative index for assessing apontaneous combustion propensity of coal is put forwad and molecular dynamic parameters of coal spontaneous combustion is obtained by using B3LYP/6-31G calculations. Spontaneous combustion of coal is discussed from lively and exothermic character of oxidation process of active groups.The exothermicity which consume 1 mol oxygen to 1mol CO,CO,and H₂O are sumed up.The mesne producetions which break from the coal molecules and also the main molecule that produce carbon monoxide and carbon dioxide is obtained.The rationality and feasibility that simulating the oxidation process of coal's active groups with Gaussian-03W quantum chemistry calculational software is validated by the FTIR.Through the study.,it may recover mechanism of coal spontaneous combustion,set theoretical basis for assessing spontaneous combustion propensity and develop new predicting and controling technique.