Quantum Chemistry Calculation Study on Chain Reaction Mechanisms and Thermodynamic Characteristics of Coal Spontaneous Combustion at Low Temperatures
Yujia Huo, Hongqing Zhu, Xin He, Shuhao Fang, Wei Wang
Abstract
generate, causing the chain cycle reactions to gradually form. The chain termination reaction stage is the formation of stable compounds such as ethers, esters, and quinones, which can inhibit the development of chain reactions. The results can further explain the reaction mechanism of coal spontaneous combustion and provide references for the development and utilization of chemical inhibitors.
Topics & Concepts
ChemistryChain reactionRadicalIntramolecular forceReaction mechanismMethyleneAldehydeChemical reactionPhotochemistryReaction rateFourier transform infrared spectroscopyEtherCoalComputational chemistryOrganic chemistryChemical engineeringCatalysisEngineeringCoal Properties and UtilizationCombustion and Detonation ProcessesSafety and Risk Management