The CH 3 -TBT-CH 3 structure, while maintaining neutrality, effectively mimics the adjacent aromatics carbons bonded to the thiophene, offering a more representative model of the PTBT polymer. However, for the molecular dynamics simulations, the force field parameters for such a system are unknown. Therefore, we have used the "PTBT constituent monomer" (see Fig. In this orientation, the left CH 3 group is away from the x -y plane, and the right CH 3 group is towards the x -y plane.