Title: Computational Methods for Soft Materials Design


Abstract: Soft materials, such as liquids, polymers, and colloids, describe a class of materials subject to thermal fluctuation at room temperature. Due to their “softness,” the design space for soft materials is enormous because we can change their properties continuously. The giant design space makes soft materials great platforms for materials function design, as the continuous parameter space is limitless. On the other hand, novel optimization and inverse-design strategies are crucial to tackle the high-dimensional design space. In this talk, I will first review the different kinds of soft materials systems and introduce the basic principles of molecular dynamics. I will then discuss two inverse-design strategies for materials function and structure: digital alchemy, a statistical mechanics-based framework for solid–solid phase transition design, and JAX-MD, an end-to-end differentiable MD engine for finite structure design.