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

• We propose a new framework to extend existing force-fields to new, complex molecules.
• We applied the framework to molecular dynamics simulations of poly(3-alkylthiophenes).
• Simulations suggest the use of monoclinic unit cell to describe the structure of poly(3-alkylthiophenes).
• Simulations confirm validity of model of rigid and rotating alkyl groups.

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.