For the study of [8]CPP and its self-aggregation process on graphitic surfaces employing atomistic simulations, we first developed a force-field able to reproduce the involved non-bonded intermolecular interactions, motivated by previous studies of the energy profile of [8]CPP interacting with finite-size graphene surfaces (circumcoronenes and circumcircumcoronenes). Linear para-phenylenes were formerly studied by Olivier et al. employing the AMBER-OPLS force field, with scaled parameters for the non-bonded interactions and refitted torsional energy profiles to reproduce p-quinquephenyl phase behavior. Not surprisingly, since it was parameterized to reproduce the density of quinquephenyl nematic phase at 660 K, Olivier's force field is not able to closely reproduce the quantum-chemical results for the intermolecular interactions of our system with surfaces, and we thus carried out a new optimization of the Lennard-Jones (LJ) parameters to fit the adsorption curves previously calculated at the HF-3c level. To obtain a more accurate description near the minimum of the curves, the points were weighted using a Boltzmann distribution at a temperature of 1000 K. The optimized LJ parameters for the atoms types de-