The structural model of coal is studied by quantum chemistry calculation and separation of coal liquefied oil group components

This study amis to study the coal structure model by quantum chemistry calculations and the separation of coal liquefied oil group components. Ultimate analysis, Proximate analysis, and maceral analysis, along with Infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), and nuclear magnetic resonance carbon spectroscopy (13C CP/MAS NMR) were used to develop the Jinjitan coal structural model. Molecular structures bond order was determined through the use of quantum chemical calculations. The most difficult bonds to break, according to our investigations, were those between aromatic structures and carboxyl or carbonyl groups. An autoclave liquefaction experiment and a group component separation experiment were conducted in an effort to further confirm the structural information and gain a deeper grasp of the characteristics of coal liquefaction oil. The gas chromatography-mass spectrometry (GC–MS) indicated that polycyclic aromatics, due to their greater molecular weight, exhibited peaks with a longer retention duration. As well, quantum chemistry calculations revealed the structure of the small molecule after the broken bond, which wasverified in the aromatic and saturated hydrocarbons after the separation of coal liquefied oil group components.