Assembled Chitosan-Nanocellulose Paper and Molecular Dynamics Simulation

In this study, a multilayered natural polysaccharide coating consisting of aldehyde-nanocellulose and chitosan was established on the base paper using the layer-by-layer assembly technique. The physical and barrier properties of the base and assembled paper were investigated. The results shown that the smoothness of base paper assembled with 20 bilayers was significantly increased to 941.7 s/s and the moisture permeability was also improved. The assembled paper was characterized by FT-IR spectrometer and scanning electron microscope (SEM). In order to further understand the capacity of chitosan and nanocrystalline cellulose blended with each other, molecular dynamics (MD) simulations of CS and DANC were conducted based on Force field, which implied the hydrogen bonding enhanced binding between CS and DANC, with the binding energy increased slightly from 1.42 to 1.56 kcal/(mol Å2) at 298 and 398 K. All results indicate that nanocellulose and chitosan have a positive effect on paper which can be used to prepare barrier and other functional papers.