Syudy On Molecular Structure Model And Pyrolysis Reaction Of Spent Mushroom Substrate ——Experiment And Simulation

The embodiment of biomass energy in buildings mainly lies in building energy conservation.In order to walk out of the road of building energy conservation in line with national conditions,rural energy conservation should focus on biomass energy.The application and processing technology of lignocellulosic biomass is becoming more and more important.Meanwhile,the rapid expansion of high performance computing provides unprecedented opportunities to accelerate the development of lignocellulosic utilization technology.Appropriate modeling frameworks must be constructed to effectively capture the multiscale complexity and diversity displayed by spent mushroom substrate（SMS）and the pyrolysis of SMS is one of the main ways of energy application of it,and the study of its mechanism is the main task of developing biomass power,and the characterization of SMS macromolecular structure is the prerequisite Using molecular simulation technology to biomass SMS to study the molecular structure and its associated pyrolysis reactivity,will enhance thermal conversion process of SMS.This article introduces the molecular structure of SMS and pyrolysis reaction process of molecular research.In this study,the infrastructure characteristics of SMS were identified and investigated by using experimental data obtained from Fourier transform infrared spectroscopy（FTIR）,PyGC/MS,and thermogravimetric（TG）.Cellulose,hemicellulose and lignin of the spent mushroom substrate 2D models and their corresponding models were built by the consolidation of molecular simulation methods and multiple testing approach.Finally,a reasonable model of SMS was determined by a series of anneal dynamics simulations and geometry optimization calculations.From the results obtained by Mulliken population analysis and electronic frequency analysis,theπ–π conjugation effect among the aromatic ring structures is significantly impacted by the Oxygen atoms,leading to the accumulation of electrons on Oxygen atoms.Meanwhile,oxygen in the Furan ring and pyran ring structures exhibited higher electronic charge density and considerably more reactivity compared with those of other atoms.Moreover,the atomic abuttals of HOMO and LUMO were calculated to examine the properties of chemical reaction of the spent mushroom substrate.The HOMO-LUMO energy gap indicated that the structure of polycyclic aromatic hydrocarbons provides reaction sites for the feedback and plays a key role in chemical bond breaking.Based on the molecular structure model of SMS,eight three-component small molecular compound models were selected,and nine chemical reaction paths were designed.Their pyrolysis mechanism and structural characteristics were described.