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

ABSTRACTThe 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%.KEYWORDS: Carbon nanotubecreepmechanical propertiesmolecular dynamicsNBR AcknowledgmentsThe authors are highly thankful to the Department of Mechanical Engineering, IK Gujral PTU Jalandhar and Dr. BR Ambedkar National Institute of Technology Jalandhar for providing the facilities for this research.Disclosure statementNo potential conflict of interest was reported by the author(s).Data availability statementThe raw/processed data required to reproduce these findings cannot be shared at this time due to legal or ethical reasons. The data will be made available on request.Additional informationNotes on contributorsDhinesh Kumar SingaravelMr. Dhinesh Kumar Singaravel is an MTech Student in the Department of Mechanical Engineering at NIT Jalandhar. His research interest includes materials science, molecular dynamics and FEM modeling.Sumit SharmaDr Sumit Sharma is an Assistant Professor in the Department of Mechanical Engineering at NIT Jalandhar. He has published more than 50 research articles till date in SCI indexed journals. He has published 7 books with Elsevier, CRC, Taylor and Frances, and NOVA publishers. He has guided 20 MTech thesis and 5 PhD students.Pramod KumarDr Pramod Kumar is an Associate Professor in the Department of Mechanical Engineering at NIT Jalandhar. He has published more than 50 research articles till date in SCI indexed journals. He has published 3 books withinternational publishers. He has guided 40 MTech thesis and 15 PhD students.Pramod Rakt PatelMr. Pramod Rakt Patel is a PhD research scholar in the Department of Mechanical Engineering at NIT Jalandhar. His research areas include molecular dynamics and composites.