(740e) Multi-Phase Coarse-Grained Models of Rod-like Polymers from Iterative Boltzmann Inversion

Authors: 
Nowak, C., Cornell University
Escobedo, F., Cornell University
Iterative Boltzmann Inversion (IBI) is a widely used computational method for developing coarse-grained models. However, the main criticism of this technique is the poor transferability across concentrations, temperatures, and phases. The poor transferability is due to overfitting of the non-bonded potential to the radial distribution function. Previous work has shown that a transferable potential for short alkanes can be derived by using multiple points in phase space as inputs into IBI. In this work, we extend this idea to include different phases such as the amorphous and crystalline phases for polymer-like materials. We apply this method to the case of poly-3-alkyl thiophene-type molecules, where coarse-grained models are derived in the amorphous state but are used to describe the crystalline state, which is the relevant phase at the conditions of interest.