A multiscale approach to charge mobility simulation

A multiscale approach to simulation of charge mobility is presented. Classical atomistic molecular dynamics is used to obtain morphologies. The relative orientations and positions of molecules are then used to compute charge transport parameters using semi-empirical Quantum Chemical methods. Once the charge transfer rates are known, simulation of charge mobility are performed on a non cubic lattice. This approach is used to compute the temperature dependence of mobility in the discotic liquid crystal hexabenzocoronene. Some remarks will be made on the time dependence of charge transport parameters in the conjugated polymer polypyrrole.