Product Characteristics of Cellulose Initial Pyrolysis by Reactive Molecular Dynamics Simulation

Abstract

Thermochemical conversion methodologies grounded in pyrolytic reactions are garnering considerable interest as a highly proficient means of harnessing energy from biomass. In recent times, a novel numerical simulation approach has emerged, namely the reactive molecular dynamics simulation, which effectively employs a reactive force field (ReaxFF) within the molecular dynamics framework to address intricate reaction mechanisms at the molecular scale. In this investigation, reactive molecular dynamics simulations were conducted on cellulose, an archetypal constituent of biomass, with the aim of assessing the resultant product characteristics derived from the initial pyrolytic process. The simulation results aptly depicted the characteristic initial pyrolysis behavior of cellulose, encompassing the decomposition patterns at the glucopyranose ring unit via glycosidic bond cleavage. Analysis of the pyrolysis product composition revealed the formation of glyoxal and glycolaldehyde, mainly due to the ring-opening of the glucopyranose ring. The formation behavior of gas products confirmed the significant formation of H₂O associated with the desorption of hydroxy groups in the initial stage of the reaction.