Developing Chemically Specific Coarse-Grained Conjugated Polymer Models Using the TAFFI Framework

The development of chemically-specific coarse-grained models of polymers is a critical tool to overcome timescale and lengthscale limitations of simulating realistic condensed phase behavior. Here we present an update on extending the recently developed topology-automated force-field interactions (TAFFI) framework to include versatile coarse-grained potentials. The major advantage of TAFFI is the systematic/even-handed development of quantum chemistry derived atomistic models. Using the broad chemical coverage of TAFFI in conjunction with multi-state structure-based coarse-graining provides a unique opportunity to develop transferrable coarse-grained potentials. The performance of variable resolution TAFFI-CG models of conjugated polymers will be presented showing the limits transferability and predictions of self-aggregation behavior.