Six hybrid models of cellulose amorphous region and water molecules were established by using a molecular dynamics software to simulate changes of cellulose and water molecules during bamboo hydrothermal treatment. The results indicated that in the range of hydrothermal treatment temperature of bamboo from 150 to 240 °C, the diffusion coefficient of water molecules increased with the increase of temperature, conducive to the processing efficiency of hydrothermal treatment. The mean square displacement (MSD) of the bamboo cellulose chain increased with the increase of temperature, not conducive to the thermal stability of cellulose. The energy change of the system predicts that a higher hydrothermal treatment temperature will result in faster material aging degradation. The comprehensive analysis of mechanical parameters showed that when the hydrothermal treatment temperature did not exceed 180 °C, bamboo cellulose had better plasticity and toughness.

Eight groups of cellulose amorphous region models in which the mass fraction of water was separately 0%, 1%, 2%, 3%, 4%, 5%, 6%, and 7% were established using a molecular dynamics software material studio. The PCFF force field was selected to simulate the molecular dynamics of the model under the constant-pressure and constant-temperature (NPT) ensemble. The simulated temperature was set to 433.15 K. The experiment showed that the hydrogen bonds between cellulose chains affected the structure of cellulose, which led to the change of the end-to-end distance of the cellulose chain and the overall size of a cell. The diffusion degree of water molecules was closely related to the number of hydrogen bonds between cellulose and water. In the process of heat treatment of bamboo, the present simulation results suggest that the structure of bamboo may be damaged when the mass fraction of water vapor reaches or exceeds 7%.

A formaldehyde-cellulose amorphous region model at the micro-level was established using the molecular dynamics software Materials Studio to simulate the change of cellulose and formaldehyde molecules in an external temperature field. The diffusion coefficients of formaldehyde molecules increased as the temperature increased. Moreover, the total number of hydrogen bonds decreased, and the interaction energy in the formaldehyde-cellulose model was reduced, which confirmed this conclusion and indicated that temperature increase could enhance the diffusion of formaldehyde in cellulose. The mechanical parameters of cellulose were analyzed in terms of Young’s modulus, shear modulus, bulk modulus, Poisson’s ratio, and the ratio of bulk modulus to shear modulus (K/G), which were affected by the temperature. The elastic modulus (E, G, and K) of cellulose decreased as the temperature increased, while the Poisson’s ratio V and K/G values increased. The results of the research explain how elevated temperature can promote the release of formaldehyde in furniture from a microscopic perspective, which supports each other with the results of previous experimental data and practical applications in production.

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