Ontology highlight
ABSTRACT:
SUBMITTER: Miller ED
PROVIDER: S-EPMC6401914 | biostudies-literature | 2018 Nov
REPOSITORIES: biostudies-literature
Miller Evan D ED Jones Matthew L ML Henry Michael M MM Chery Paul P Miller Kyle K Jankowski Eric E
Polymers 20181126 12
We develop an optimized force-field for poly(3-hexylthiophene) (P3HT) and demonstrate its utility for predicting thermodynamic self-assembly. In particular, we consider short oligomer chains, model electrostatics and solvent implicitly, and coarsely model solvent evaporation. We quantify the performance of our model to determine what the optimal system sizes are for exploring self-assembly at combinations of state variables. We perform molecular dynamics simulations to predict the self-assembly ...[more]