Molecular dynamics simulation of mechanical properties of carbon nanotube re-enforced celluloses

Cellulose, hemi-cellulose, lignin are major chemical components in wood paper. Various types of wet and dry strength additives are used to enhance optical and mechanical properties of recycled paper. One of possible materials is carbon nanotube. In order to explore probability of use of carbon nanotubes as re-enforcing materials and to understand how carbon nanotubes affect mechanical properties of paper, a single walled carbon nanotube is inserted into a \({I}_{\beta }\) crystalline cellulose solid, its mechanical properties are studied by using energy minimization and molecular dynamics (MD) simulations. Based on the method, the crystals are stretched in axial direction at a constant speed and stress and strain are computed and recorded at atomic level. Our results show that carbon nanotube can significantly enhance mechanical properties of paper.