| description: |
The project is aimed at the multiscale modeling of the supramolecular structure of heteroatoms-containing electronically conducting polymers to clarify on the atomistic level its formation , properties and to design new structures. The length scale covers the region from atomistic dimensions below nanometer up to dimensions of macroconformations in micrometer scale. The initial structure for the modeling simulates the morphology of a thin layer prepared on the base of poly(3,4-ethylenedioxi)tiophene and deposited on the close-to-ideal surface and characterized by the AFM microscopy. The atomistic modeling is based on the force fields used previously for analogous objects. The modeling in the nanoscale is performed using Monte Carlo lattice model with molecular-dynamical reverse mapping. The lattice model is designed in the course of this study. |