Effect of Temperature on Formaldehyde Diffusion in Cellulose Amorphous Region: A Simulation Study

Abstract

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.

Effect of High-Temperature Paraffin Impregnation on the Properties of the Amorphous Cellulose Region Based on Molecular Dynamics Simulation

“…Mean square displacement is the mean square sum of the changes in position vectors of the molecules in the system after a series of simulations [28]. MSD can effectively represent the movement behavior and migration path of molecules in the model over a period of time and plays a role in understanding the diffusion changes of the molecules.…”