Effect of water molecules at different temperatures on properties of cellulose based on molecular dynamics simulation

Abstract

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.