Our Research
Thermophysical Properties of Complex Formulations
High performance materials and chemical systems are never a single component. Rather, they are massively complex and highly engineered, including polydisperse macromolecules, anisotropic fillers, surfactants, plasticizers, solvents, and more. Design, development, and production of innovative technologies demands that we understand the thermodynamic, rheological, and mechanical behaviors of these systems, from synthesis to processing to application.
Our group develops and applies new theoretical tools and custom multiscale modeling codes to provide scientific insight and identify new engineering directions.
Machine Learning for Materials Discovery and Process Control
Chemical suppliers and manufacturers are under increasing pressure to offer innovative molecules that achieve the same performance as existing chemistries (e.g. fluoropolymers, bisphenols, petroleum derivatives) while avoiding negative externalities. Facing both regulation and consumer demands, there is no choice but to develop new materials at greater speed than ever before.
Our group utilizes cutting edge ML/AI techniques, combined with a wide array of molecular simulation methods to identify promising candidates for new polymer systems that can meet the diverse requirements of advanced technologies.
Nonequilibrium Process at Interfaces
For critical process and technologies in the chemical industry, such as separations, heterogeneous catalysis, electrochemistry, etc., all the action happens at interfaces. But the fundamental thermodynamics of interfaces - and their far-reaching practical consequences - are poorly understood, or even unstudied altogether.
Our group uses new thermodynamic descriptions of nonequilibrium interfaces coupled with advanced simulation techniques to study, design, and model these systems, building bridges between the molecular and the macroscopic.
