Development of Coarse-Grained Models to Capture Specific and Directional Interactions in Macromolecular Materials

Specific and directional interactions like hydrogen bonding offer an attractive route to precisely tune structure and morphology within macromolecular materials. Computational studies on macromolecules with directional interactions have been largely limited to atomistic simulations with explicit representation of hydrogen bonding atoms making them expensive for simulation of directional interactions in polymers. On the other hand, simulations with coarse-grained (CG) models can capture the large length and time scales associated with polymer chains but cannot capture the effects arising due to the specificity and directionality of interactions without using complex anisotropic interaction potentials to model directional interactions.

In this poster we will present our recent work on development of a coarse-grained model that captures short length and time scales of directional and specific interactions as well as the large length and time scales of polymer chains. We will describe pertinent details of the model development that allow us to produce effectively anisotropic attractive interactions while still using isotropic interaction potentials. We will also demonstrate the use of this CG model in molecular dynamics (MD) simulations and Polymer Reference Interaction Site Model (PRISM) theory calculations to capture effects due to directional interactions in polymer nanocomposites and polymer blends.