Molecular dynamics simulation of mechanical properties of composites of cellulose and carbon nanotube, TAPPICon22
Cellulose, hemi-cellulose, lignin are major chemical components in wood paper. Various types of fillers are used to enhance optical and mechanical properties of recycled paper. One of possible fillers is carbon nanotube. In order to explore probability of use of carbon nanotubes as fillers and to understand how carbon nanotubes affect mechanical properties of paper, a single walled carbon nanotube is inserted into a 𝐼𝐼𝛽𝛽crystalline 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 one direction at a constant speed and stress and strain are computed and recorded at atomic level. Our results show that carbon nanotube can significantly increase mechanical properties of paper.
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