Coarse-Grained Models for Predicting Structure and Thermodynamics in Polymer Systems with Specific and Directional Intermolecular Interactions

Recent work in my research group has been aimed at developing predictive coarse-grained (CG) models for investigating structure and dynamics in soft materials with chemistries that have specific and directional molecular interactions. Although computational studies have been tremendously useful in understanding molecular phenomena and guiding synthesis and engineering of new macromolecular soft materials for a wide variety of applications, the inability to capture small scale specific and directional interactions (e.g., hydrogen bonds) alongside macromolecular length and time scales represents a key limitation of most studies to date. We address this limitation by developing coarse-grained models that capture the anisotropic, directional and specific interactions (e.g., hydrogen bonding interaction) governing the structure and thermodynamics in many polymer systems of interest. We have been using molecular dynamics simulations with these new coarse-grained models for studies of biomaterials and polymer nanocomposites. In this talk, I will discuss one example of how the development of these CG models is enabled by synergistic feedback from concurrent/past experiments which I will highlight alongside the computational results from my group.