Effect of functionalization and defects in carbon nanotube on mechanical properties and creep behavior of nitrile butadiene rubber composites: A molecular dynamics approach.

The mechanical characteristics of nitrile butadiene rubber (NBR) and carbon nanotubes (CNTs) nanocomposite were investigated using molecular dynamics (MD) simulations. Different types of CNT used in this study are pristine CNT, functionalized CNT with NH2, CH3, CONH2, functional groups, and defective CNT with a vacancy and Stone Wales (SW) defect. The NBR-CNT-CONH2 composite showed the best mechanical properties where Young's modulus was increased by 112.9%, bulk modulus was increased by 201.81%, and shear modulus was increased by 72.09%. Composite containing five vacancy defects has Young's modulus decreased by 37.46%, bulk modulus by 51.59%, and the shear modulus by 22.13%. [ABSTRACT FROM AUTHOR]