Construction and verification of aggregate state molecular model of anthracite
Understanding the chemical properties of coal by delving into the structural char-acteristics of coal aggregate molecules is of great significance.A representative molecular model of Linhua coal in the aggregate state was established through a combination of proximate analysis,ulti-mate analysis,solid-state nuclear magnetic resonance carbon spectroscopy(13C-NMR),Fourier trans-form infrared spectroscopy(FTIR),and X-ray photoelectron spectroscopy(XPS),along with the application of ChemDraw drawing software.The validity of the molecular structure was subsequently confirmed through experimental tests and numerical simulations.The results indicate that the carbon in Linhua coal samples is predominantly aromatic carbon,with a bridge-to-peripheral aromatic carbon ratio of 0.33.The oxygen in the Linhua coal primarily exists in the forms of ether,phenol,carboxyl,and carbonyl groups.Nitrogen and sulfur mainly present as pyridine/pyrrole and sulfone/sulfoxide/thiophene,respectively.The resulting macromolecular planar structure model of Linhua coal com-prise aromatic clusters,including one benzene,six naphthalene,two phenanthrene,two anthracene,one quaternary aromatic,one five-membered aromatic ring,one pyridine,one pyrrole,and one thio-phene,with the molecular formula C212H156O9N2S3.Molecular mechanics and molecular dynamics opti-mization using Material Studio software result in an aggregated molecular model of Linhua coal.The validity of the model was confirmed by comparing predicted density,pore characteristics,and meth-ane adsorption with experimental measurements.
coal structureaggregate state modelmolecular simulationstructural optimiza-tiondynamics simulation
万方数据
维普
