Theoretical approach to the structural, electronic, and morphological properties of poly(E >-caprolactone) grafted polypyrroles

Poly(E >-caprolactone) grafted polypyrroles (PPy-g-PCL) are an important member of hairy-rod copolymers which have many industrial applications. PPy-g-PCL cooligomers were studied for their electronic, structural and morphological properties by density functional theory (DFT), molecular dynamics and mesoscale dynamics simulation methods. The band gaps of the cooligomers were calculated at the B3LYP/6-31g(d,p) level by varying the grafting position of PCL group. UV spectra was studied by time-dependent DFT methods. The solubility parameters and interaction parameters between the PCL and PPy were calculated via molecular dynamics simulations. The morphological behaviors were studied by the molecular dynamics and dissipative particle dynamics (DPD) methods to understand the role of rigidity of polypyrrole backbone, the chain lengths of PPy and PCL and the incompatibility of the polymers on the formation of layered phase domains observed experimentally for high weight percentages of PCL side chains.