Mapping Free Energy Landscapes for Soft Materials (and More!)

Jonathan Whitmer from University of Notre Dame

Soft materials, encompassing (but not limited to) polymers, colloids, and liquid crystals, are fascinating systems where molecular interactions often conspire to create new phases and emergent properties. Free energies provide essential information about the properties and structure of these materials. Still, their calculation can be demanding, as the systems are complex, and meaningful analytical approximations may not be present. Advanced simulation algorithms are essential computational tools that enable us to unravel critical assembly pathways and determine the free energetic driving forces controlling materials' behavior under various conditions. In this talk, I will present an overview of recent efforts within my group to compute free energies using advanced sampling algorithms and discuss their application to studies of self-assembly, effective interactions, and free energy barriers in soft materials systems. I will also discuss how new advancements in sampling algorithms enable the study of fundamental engineering processes and chemical reactions when coupled to ab initio simulations.