煤活性基团超声萃取离散化与静电势分布特性OA

The reaction characteristics of key active functional groups during coal low-temperature oxi-dation are the core to revealing the spontaneous combustion mechanism and its prevention and control.Studying their evolution laws and action mechanisms holds significant theoretical and practical signifi-cance for the development of efficient targeted inhibition materials and the prediction of coal spontane-ous combustion.Taking anthracite as the research object,this study systematically investigated the oxi-dation reaction mechanisms of hydroxyl(-OH),aldehyde(-CHO),methyl(-CH3),and benzene ring side chain groups through ultrasonic extraction technology and quantum chemical calculation methods.Based on the"like dissolves like"principle,ethylenediamine,N-methylpyrrolidone(NMP),n-hexane,and toluene were selected as extractants.The coal molecular structure was constructed using Gaussian 16 for quantum chemical calculation,and the structural changes of the residual coal samples were veri-fied by Fourier Transform Infrared Spectroscopy(FTIR)tests to clarify the evolution laws of key groups during coal low-temperature oxidation and their influence on spontaneous combustion tendency.The re-sults show that:The stability order of key groups in coal spontaneous combustion is Ar-CHO＞benzene ring side chains＞Ar-OH＞Ar-CH3,indicating that aromatic methyl has the poorest stability,and its active sites are most susceptible to oxidative attack and trigger chain reactions;aldehyde groups are the most stable with the lowest activity and are not easy to participate in reactions.Ethylenediamine can ef-ficiently extract-OH through N-H-O hydrogen bonds,NMP can form strong hydrogen bonds with carbon-oxygen groups,n-hexane can dissolve aliphatic structures relying on dispersion forces,and tolu-ene can targetedly extract aromatic components through π-π stacking interactions.The research re-sults reveal the interaction mechanism between coal active groups and extractant molecules,providing a certain theoretical basis for the development of targeted inhibition materials.