Molecular Dynamics Simulation of the Effect of Low Temperature on the Properties of Lignocellulosic Amorphous Region

Abstract

In this paper, a molecular model of cellulose amorphous region-water molecule was developed using Materials Studio software by applying the molecular dynamics method. The effect of low temperature on the properties of the lignocellulosic amorphous region, the main component of wood, was investigated in an attempt to explain the macroscopic property changes from a microscopic perspective and to provide a theoretical basis for the safe use of wood and wood products in low-temperature environments and other related areas of research. Dynamic simulations were carried out at 20 °C, 0 °C, −30 °C, −70 °C, −110 °C and −150 °C for the NPT combinations to obtain the energy, volume, density, and hydrogen bonding change trends of their models, respectively. The changes in the microstructure of the water molecule–cellulose amorphous region model were analyzed, and the mechanical properties were calculated. The results showed that the interaction between the amorphous cellulose region and water molecules was enhanced as the temperature decreased, the density of the models increased, and the volume decreased. The number of total hydrogen bonds and the number of hydrogen bonds between water molecule–cellulose chains increased for each model, and the decrease in temperature made the cellulose molecular activities weaker. The values of G, E, and K increased with the decrease in temperature, and K/G decreased with the decrease in temperature. It shows that the decrease in temperature is beneficial to enhance the mechanical properties of the amorphous region of cellulose and increases the stiffness of the material. However, the toughness and plasticity decrease when the temperature is too low.

Keywords

• cellulose amorphous region
• low temperature treatment
• mechanical properties
• molecular dynamics