Computer simulations of the early stages of crystal nucleation of linear and short chain branched polyethylene on carbon nanotubes

摘要: Abstract We have used molecular dynamics simulations to study the process of macromolecular organisation single chain linear and branched polyethylene on surface carbon nanotubes. These systems can be considered as good models for mechanism polymer folding at early stage crystal formation The mean-squared radius gyration, stem length, bond orientation order parameter radial distribution been describe structure chains nanotube surface. When compared isolated chains, interesting results are observed: (i) two different mechanisms give rise morphologies; lamellar thickening lateral growth lead mono- multilayered structures, independently presence short branching; (ii) is however hindered, but still present, in case with branches; (iii) both length increase nanocomposites respect those obtained under same conditions; reorganisation accelerated by nanotubes, which act nucleating agents; (iv) branching delays onset nucleation crystalline structure, suggesting that quite sensitive local chemistry.