Research on the hot densification mechanism of biomass wastes based on molecular dynamics simulation and components adjustment method

The hot densification process can be used to prepare the biofuel pellets and diversified densification materials with suitable mechanical strength to overcome the natural defects of low energy density and loose structure of biomass wastes and achieve the high value utilization of the renewable resources. In this study, the two typical biomass wastes, cotton stalk (CS) and Chinese fir wood sawdust (WS) are used for the hot densification investigation (85 °C), and the microscopic evolution behavior of the biomass components during the hot densification process is explored through the combination of the component adjustment method and molecular dynamics simulation. The results show that cellulose is the key component to the mechanical strength of biomass pellet, which plays the crucial role of skeleton support in the densification process, and the strength of pellet is positively correlated with the increasing addition ratio of cellulose. Furthermore, crystalline cellulose exhibits the strongest bonding properties in the hot densification process due to the formation of rich hydrogen bonds and the increasing intermolecular attraction force. Lignin has the poorest capability for hydrogen bond formation, and its addition increases the van der Waals repulsive forces, resulting in the poorest densification performance. Hemicellulose shows the better adhesion capability than lignin due to its glassy transition (83.34 °C) and the suitable addition can greatly improve the mechanical property of the pellet, up to 14.26 MPa. There exists the strongest synergistic effect between cellulose and hemicellulose, which is beneficial to the bonding performance between particles to different extent. Hot densification process can promote the formation of hydrogen bond connections between molecules/atoms and the increase of the van der Waals repulsive force in the further compression. The densification performance of biomass is the combined effect of the physical forces, including electrostatic force and van der Waals force.