Uncovering Mechanisms of Polymer Assembly and Ion Dynamics Using Coarse-Graining and Advanced Sampling

Soft materials, encompassing (but not limited to) polymers, colloids, and liquid crystals, are fascinating systems where molecular interactions conspire to create new phases and emergent properties. Novel applications in protective coatings, adhesives, drug delivery, membrane separations, and energy storage have benefitted from extensive modeling and characterization of molecular-level effects using computer simulations. This involves the calculation of emergent morphologies, thermodynamic properties, and transport coefficients and benefits from well-designed simulation strategies that aid in uncovering their underlying molecular mechanisms. This presentation will focus on two systems (ionic liquid crystals, and complex coacervation) where the interplay of coulombic attraction and solvation forces alter the local composition of these soft materials, providing domains for charged transport or to catalyze chemical reactions. Recent efforts within our group to apply multiple levels of modeling and advanced sampling algorithms to gain further molecular insights relevant to experiments will also be discussed.