Modeling the interfacial behavior of carbon nanotube fiber/polyethylene composites by molecular dynamics approach

Carbon nanotube fiber (CNTF) is an assembly of carbon nanotube (CNT) array with or without twisting. The interfacial behavior of carbon nanotube fiber/polyethylene (CNTF/PE) composites is studied by using molecular dynamics approach. The influence of the geometrical parameters of CNTF, i.e. fiber length and chiral number, on the interfacial interaction of the composites is investigated. Moreover, the interfacial interaction between CNTs is studied by pulling out CNT from a CNTF. The influence of twisting of CNTF on interfacial interaction between CNTs within a CNTF as well as between CNTF and PE matrix is analyzed. The uniform interfacial shear force and the sliding failure form of interface are exhibited in details. It is shown that interfacial energy is influenced by the length and chiral number of CNTFs. While the interfacial shear force is independent on the length of CNTFs, but it increases with their chiral number. Twisting can strengthen the interface bonding between peripheral CNTs within CNTF but weaken that between the central CNT and its surrounding CNTs as well as between CNTF and its surrounding PE matrix. (C) 2015 Elsevier B.V. All rights reserved.