Influence of the carbon nanotube surface modification on the microstructure of thermoplastic binders

Abstract

The structural properties of polymer nanocomposites based on thermoplastic polyimides filled with the surface-modified carbon nanotubes (CNT) have been studied by means of the fully-atomistic molecular-dynamics simulations. The influence of a distibution of functional carboxyl groups over the CNT surface on the polymer-matrix density distribution, and the orientational ordering of polymer chains have been investigated. It was shown that the polymer shifts far away from the nanoparticle surface with increase of the CNT modification degree. The orientational ordering of PI chains was not observed in the case of nanocomposites filled with modified CNTs where carboxyl groups are distributed uniformly on the surface. However, in case of the edge-modified CNTs the polymer can interact with CNT surface; such edge-modified nanoparticle induces orientational ordering of crystallisable polyimide chains that can be considered as an initial stage of the polymer-matrix crystallization.

Effect of polymer chain stiffness on initial stages of crystallization of polyetherimides: Coarse‐grained computer simulation

“…The system included about 1296 chains of length N = 32 (degree of polymerization n = 8). For bringing together results of dissipative particle dynamics and molecular dynamics simulation, we set n = 8. We studied the melt of polyimide, that is, the volume fraction of the polymer was set as .…”

“…A recent investigation of nanocomposites structures based on R‐BAPB and R‐BAPS polyimides filled with CNT or graphene allowed one to determine the origin of different crystallization behavior of these polyimides. Using atomistic molecular dynamics, it was found that in the nanocomposites, R‐BAPB chains form an ordered structure near the surface of CNT or grapheme . which could be associated with an initial stage of crystallization induced by nanoparticles.…”

Poly(lactic acid)‐based nanocomposites filled with cellulose nanocrystals with modified surface: all‐atom molecular dynamics simulations

“…At present, we are not aware of any studies regarding the simulation of CNC‐reinforced PLA composites. Our choice of the simulation methodology relies on the atomistic simulation of modified CNC in various environments as well as on the experience gained in the area of atomistic simulation of nanocomposites …”

Unexpected selective enhancement of the thermal stability of aromatic polyimide materials by cerium dioxide nanoparticles

“…In recent years, much research effort has been focused on the synthesis and characterization of advanced polymer composites containing functional nanofillers. A wide range of polymers, from thermally stable heterocyclic polymers in films and in bulk to polymer hydrogels, has been the subject of investigations in the context of being matrices for nanocomposite formation …”