Advanced Molecular Dynamics Model for Investigating Biological-Origin Microfibril Structures

Understanding the atomic-scale structure of wood microfibrils is essential for establishing fundamental properties in various wood-based research aspects, including moisture impact, wood modification, and pretreatment. In this study, we employed molecular dynamics simulations to investigate the arrangement of wood polymers, including cellulose, hemicellulose, and lignin, with a primary focus on the composition of softwood, specifically Norway Spruce wood. We assessed the accuracy of our molecular dynamics model by comparing it with available experimental data, such as density, Young's modulus, and glass transition temperature, which ensures the reliability of our approach. A key aspect of our study involved modeling the active sorption site for water interaction with wood polymers. Our findings revealed that the interaction between water and hemicellulose, particularly within the hemicellulose-cellulose interphase, was the most prominent binding site. This observation aligns with prior research in this field, further strengthening the validity of our results.