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Formaldehyde emission from cellulosic materials is an important consideration, especially for wood products, which are regulated by many countries in terms of legislation and may affect the health of users. In this study, molecular dynamics simulations were performed at different temperatures using two common wood-modification methods, heat treatment, and acetylation, and the diffusion coefficients of the models as well as the mechanical properties, were discussed. The results showed that the mean square displacement of the common heat treatment model was best at 493 K. The acetylated cellulose model at 483 K was able to achieve four times the diffusion coefficient of the common cellulose model, while the acetylated cellulose material would be weaker than the common heat-treated cellulose material in terms of mechanical properties. These findings provide some reference for formaldehyde pretreatment of wood products.