Molecular dynamics simulation of mechanical properties of nitrile rubber composites reinforced by carbon nanotube with different chirality and diameter

Abstract

Molecular models of nitrile rubber (NBR) composites reinforced by carbon nanotube (CNT) (CNT/NBR composites) with different chirality and diameter were developed using the Materials Studio software, the mechanical properties of CNT/NBR composites were calculated via the constant strain method, and the effects of chirality and diameter of CNT on the mechanical properties of CNT/NBR composites were studied.The results indicated that compared with the armchair CNT and the zigzag CNT, the spiral CNT had the best reinforcement effect on the mechanical properties of CNT/NBR composites.The reinforcement effect of CNT on the mechanical properties of CNT/NBR composites was weakened with the increase of CNT diameter.

Keywords

• nitrile rubber
• carbon nanotube
• mechanical property
• molecular dynamics simulation
• reinforcement effect
• chirality
• constant strain method