Molecular dynamics simulation of bamboo heat treatment with cellulose based on molecular different weight fractions of water

Abstract

Eight groups of cellulose amorphous region models in which the mass fraction of water was separately 0%, 1%, 2%, 3%, 4%, 5%, 6%, and 7% were established using a molecular dynamics software material studio. The PCFF force field was selected to simulate the molecular dynamics of the model under the constant-pressure and constant-temperature (NPT) ensemble. The simulated temperature was set to 433.15 K. The experiment showed that the hydrogen bonds between cellulose chains affected the structure of cellulose, which led to the change of the end-to-end distance of the cellulose chain and the overall size of a cell. The diffusion degree of water molecules was closely related to the number of hydrogen bonds between cellulose and water. In the process of heat treatment of bamboo, the present simulation results suggest that the structure of bamboo may be damaged when the mass fraction of water vapor reaches or exceeds 7%.