Molecular dynamics simulations of poly(alkylthiophenes): An overall view of some recent results

New approach to the problem of simulation of the structural properties of conjugated polymer system is presented. The force field used in our molecular dynamics calculations for poly(3-alkylthiophenes) has been thoroughly tested for a hierarchy of molecules that gradually extends the information needed to build the final model polymer system. The paper describes simulation results for polymers that differ in the alkyl chain length, as well as the simulation results for poly(hexylthiophene) for a wide temperature range.