Hybrid Particle-Field Simulations for Studying Polymers Containing Strong Interaction Sites

Development of next-generation polymeric materials involves judicious combinations of functional capability and mesoscale structural properties. A small amount of strongly interacting “moieties” are often introduced to polymers for performing specific functionalities and/or controlling assembled microstructures. Drastic changes in material’s properties often result from their inclusion. A fundamental understanding of these effects from computational studies is of critical interest to material designs in experiments. Particle-based simulations are often computationally demanding when applied to systems with mesoscale features, while field-based methods lack microscopic description of the strong interactions of interest. To address this challenge, a hybrid particle-field simulation scheme is developed that explicitly account for interactions among the “moieties”, while being computationally efficient to access experimentally relevant length scales. The scheme can be applied to study interactions of various natures (e.g. hydrogen and coordination bonds, etc.). To illustrate the method’s versatility and performance, applications to several polymeric systems, including polymers containing ionic groups, hydrogen-bonding sites, and polymers in explicit solvent models are presented.