Analysis on the diffusion and mechanical properties of eucalyptus dried via supercritical carbon dioxide

Abstract

Using the molecular dynamics software Materials Studio, a micro-level carbon dioxide – cellulose model was established to study the supercritical carbon dioxide drying of eucalyptus wood. The change of the primary components of the eucalyptus wood cellulose were also studied, by simulating various pressures, i.e., 10, 15, 20, 25, and 30 Pa, and simulating a temperature of 323 K. Results showed that the diffusion coefficient of carbon dioxide decreases as the pressure increases, and it reaches the maximum at 20 Pa, which was confirmed by the number of hydrogen bonds in the carbon dioxide cellulose model. Combined with the comprehensive analysis of the mechanical parameters, the Poisson’s ratio γ and the ratio of bulk modulus to shear modulus (K/G) values of cellulose first increased and then decreased as the pressure increased, and the Young’s modulus increased as the pressure increased. From a microscopic point of view, the study shows that eucalyptus cellulose has good mechanical properties when dried by supercritical carbon dioxide under a pressure of 20 Pa. The simulation results of the dynamic model agreed well with the measured results, and the simulation results support the previous experimental data and the practical application results in production.