Quantum chemistry method of the study on low-temperature self-ignite mechanism of coal

摘要

The analysis of microcosmic reactivity mechanism and calculation of energy effect on coal at low temperature is a difficult problem.By the quantum chemistry method,different atoms or functional groups of the coal molecule surface can be studied,and the foremost physics absorption energy effect of coal oxidation at low-temperature can be calculated.Then the microcosmic mechanism of the coal self-ignite can be indicated.