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Employing molecular dynamics software, three models—vacuum–cellulose, nitrogen–cellulose, and air–cellulose—were built to clarify, via a microscopic perspective, the macroscopic changes in single-chain cellulose undergoing vacuum, nitrogen, and air heat treatments. Kinetic simulations were run following model equilibrium within the NPT system of 423, 443, 463, 483, and 503 K. The energy variations, cell parameters, densities, mean square displacements, hydrogen bonding numbers, and mechanical parameters were analyzed for the three models. The findings demonstrate that as the temperature climbed, the cellular characteristics among two models—the nitrogen and vacuum models—decreased and subsequently increased. The nitrogen model reached its lowest value at 443 K. In contrast, the vacuum model reached its minimum value at 463 K. The vacuum heat treatment may enhance the structural stability of the single-chain cellulose more effectively than the nitrogen and air treatments because it increases the number of hydrogen bonds within the cellulose chain and stabilizes the mean square displacement. Furthermore, the temperature has an impact on the mechanical characteristics of the cellulose amorphous zone; the maximum values of E and G for the vacuum and nitrogen models are found at 463 and 443 K, respectively. The Young's modulus and shear modulus were consistently more significant for the vacuum model at either temperature, and the Poisson's ratio was the opposite. Therefore, the vacuum heat treatment can better maintain wood stiffness and deformation resistance, thus improving wood utilization. These findings provide an essential theoretical basis for wood processing and modification, which can help optimize the heat treatment and enhance wood's utilization and added value. [ABSTRACT FROM AUTHOR]

A paraffin–cellulose composite model was created using Materials Studio software, establishing a cellulose chain with a polymerization degree of 20 and paraffin molecules. A theoretical foundation for the research of wood heat treatment was established by explaining the changes in macroscopic qualities, such as mechanical properties, water absorption, etc., from a microscopic point of view. The model tended to a stable state with lower energy through geometric optimization and kinetic relaxation. The dynamics simulation was run based on this condition at a total of five different temperatures: 100 °C, 150 °C, 170 °C, 190 °C, and 210 °C. The energy balance, paraffin molecular diffusion coefficients, cell parameters and densities, hydrogen bonding numbers and mechanical parameters of the paraffin–cellulose composite model were analyzed. The results demonstrated that the paraffin diffusion range increased with temperature, and the paraffin diffusion coefficient was greatest at 210 °C, which also resulted in the maximum cell volume, the lowest density, and the lowest water absorption at this temperature. On the other hand, the paraffin–cellulose hybrid model had the most hydrogen bonds and the most stable system at 100 °C. The mechanical properties of the amorphous cellulose region of wood are influenced by temperature. According to the calculation of Lamé constants, with the system's temperature rise, Young's modulus (E) and shear modulus (G) were maximum at 100 °C, indicating the wood's optimal toughness and plasticity. Poisson's ratio and K/G values were largest at 210 °C, indicating the optimal toughness and plasticity of wood. The thermal modification of wood under different conditions can not only retain its natural advantages, but also improve its own performance, expand the application range of wood, and increase the utilization rate of wood. Therefore, the appropriate temperature and other conditions can be selected according to the actual needs of the wood heat treatment, which has significant practical significance for the study of wood heat treatment. [ABSTRACT FROM AUTHOR]