Study on Molecular Structure Model and Reactivity of Spent Mushroom Substrate: Experiment and Simulation

The infrastructure features of the spent mushroom substrate (SMS) were detected and explored based on experimental data acquired from Fourier Transform Infrared Spectroscopy, Pyrolysis–Gas Chromatography/Mass Spectrometry as well Thermogravimetric Analysis. Further, molecular simulation methods combined with diverse testing technologies to build 2D associated 3D models cellulose, hemicellulose, lignin. Eventually, a rational model was constructed for SMS using geometry optimization calculations annealing dynamics simulations. According Mulliken population analysis electron density analysis, π-π conjugation effect aromatic ring structures influenced by oxygen atoms, thus, resulting in accumulation these atoms. At same time, exhibited greater electronic charge reactivity Furan pyran contrast other Furthermore, orbitals HOMO LUMO computed check chemical reaction characteristics SMS. HOMO–LUMO energy gap, structure polycyclic hydrocarbons provided sites played key role bond breaking.