Analysis on Van der Waals and Electrostatic Interaction of Crystalline Cellulose Iβ Based on Molecular Dynamics

Cellulose is a main component in natural cotton and ramie fibers. The analysis on the interaction of cellulose I beta is critical in understanding the dissolution and modification mechanisms of cellulose fiber. In this paper, we analyzed Van der Waals and electrostatic interactions of cellulose I beta using the molecular dynamics simulations. We found that the Van der Waals and electrostatic interaction energy per chain are -43.91 kcal/mol and -26.24 kcal/mol at 298 K respectively. In order to understand these interaction mechanisms, the energy distribution of each residue was analyzed and divided into three types -- the intrachain, interchain and intersheet. The results show that Van der Waals interaction is important for stacking sheets, and the electrostatic interaction plays a certain role in the stability of intrachain and interchain.