First-Principle Simulations on the Elongation of Polymerized Cellulose Building Blocks

Abstract

This work presents first-principle simulations on the elongation effect of cellulose building blocks with different lengths. The models of finite oligomers and infinite polymers are both considered. The hydrogen bonding, total energies and electronic properties of the polymerized cellulose structures are investigated. The simulations confirm the hydrogen bonding in these cellulose building blocks. Due to the sizedependent effects at nanometer scale, the longer cellulose chains exhibit lower energies than the short. A quantitative relation of energy respect to number of glucose is obtained. It is found that the lengths of chains, the configuration and solvent effects are important factors for the electronic properties of the cellulose polymers. The energy band structures and Young's modulus of the cellulose polymers are also investigated based on first-principle calculations.