Our group accelerates the design and discovery of new materials and chemicals via data-driven atomistic simulations. We combine molecular simulation, molecular thermodynamics, and artificial intelligence (AI) to connect physical & chemical phenomena at the atomistic scale with macroscopic performance in energy and environmental applications.
Nanoporous materials such as zeolites, metal–organic frameworks (MOFs), covalent organic frameworks (COFs), and porous organic polymers offer angstrom‑scale pores and rich chemical tunability. We use state‑of‑the‑art molecular simulations and thermodynamic modeling to screen, characterize, and evaluate these materials.
To assess the impact of materials in realistic settings, we link these molecular insights with models of adsorption‑based separation processes, including vacuum and pressure swing adsorption. Through process simulations and optimization, we evaluate how material properties translate into process-level performance, such as capture cost and energy consumption, in applications including carbon capture and specialty gas separations.
We actively collaborate with experimentalists to synthesize and test lead materials from our computational predictions.
At the interface of artificial intelligence, chemistry, and materials science, we build data‑centric platforms for molecular and materials discovery. We curate large‑scale datasets, design physically inspired descriptors, and develop machine‑learning models.
These AI‑driven methods accelerate and improve the accuracy of molecular simulation predictions while enabling more efficient discovery of next‑generation materials and chemical systems.
Many of our targets involve adsorption, separation, and reaction phenomena in nanoporous materials. We investigate molecular‑level adsorption, diffusion and reaction thermodynamics in nanopores, and relate them to material-level performance metrics such as selectivity, diffusivity, and kinetics.
By quantifying structure–property relationships, we identify promising materials for gas storage, adsorption‑based separations, and catalysis in energy and environmental applications.