MORPHOLOGICAL PROPERTIES OF PYRROLE AND PHENYLENE ROD-COIL DIBLOCK COPOLYMERS BY DISSIPATIVE PARTICLE DYNAMICS


Yildirim E., Yurtsever M.

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, cilt.12, 2013 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 12 Konu: 1
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1142/s0219633612501003
  • Dergi Adı: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Özet

Poly (para-phenylene)s (PPP) and polypyrroles (PPy) are important members of the conducting polymers. Rod-coil type diblock copolymers formed by coupling of PPP and PPy rigid blocks with polycaprolactone (PCL), polystyrene (PS) and polymethylmethacrylate (PMMA) coil blocks were modeled and morphological properties have been studied by a coarse grained simulation method at the mesoscale. Geometry optimizations and the atomic charge calculations were done quantum mechanically to obtain the input parameters for the mesoscale dynamics simulations. The accurate mixing energies and the Flory-Huggins interaction parameters between the monomers of polymers were calculated and used to study the phase behaviors and the morphologies of the copolymers as a function of type and weight percentages of the blocks by Dissipative Particle Dynamics (DPD) simulations. We showed that the methodology employed took into account not only the interaction parameter and chain length of the blocks but also the chemical structure of the polymers and it could be used to produce the phase diagram of the copolymers which has importance for the industrial applications of such materials. Among the studied copolymers, the most suitable one for thin layer applications was predicted to be PPP-b-PCL in which PPP forms lamellar and cylindrical phases in the PCL matrix if amount of PPP rod block is below 50 wt%.