Our research advances AI-enabled molecular simulation and data-driven modeling to accelerate the design of materials, chemical processes, and functional systems across scales, from atoms to micrometers. We integrate physics- and chemistry-based simulation with machine learning, graph neural networks, and emerging AI agents to deliver mechanistic insight, predictive accuracy, and actionable design rules—bridging fundamental science and industrial deployment. A core thrust is the development of the INTERFACE Force Field (IFF) and a unified surface-modeling platform that enables predictive simulations of metals, oxides, 2D materials, minerals, polymers, gases, biomolecules, and complex interfaces within a single, interoperable framework. This capability supports rapid virtual prototyping of catalysts, battery and energy materials, polymer composites, biomaterials, and construction materials, dramatically reducing reliance on costly trial-and-error experimentation. Working closely with experimental partners and industry, we translate theory-grounded models and AI workflows into scalable tools for materials discovery, optimization, and decision-making. Our methods are actively used by multinational companies and startups to shorten development cycles, de-risk innovation, and enable next-generation products in energy, chemicals, advanced manufacturing, and sustainable materials.
keywords
materials design, simulation methods, force fields, artificial intelligence, biophysics, computational materials science, computational biology, biomaterials, catalysis, computational chemistry, inorganic-organic interfaces, nanocomposites, self-assembly, corrosion, soft matter, clay minerals, integrated team research, convergent research, science leadership, corporate research and development, fundamental chemistry knowledge generation and application across scales
CHEN 4130 - Chemical Engineering Laboratory
Primary Instructor
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Fall 2018 / Fall 2019 / Spring 2021 / Fall 2021
Involves planning and execution of chemical engineering experiments on mass transfer operations, separations, and chemical reactors. Interprets experimental data with theoretical principles and statistical analysis. Emphasizes communication with written memos, full reports, and oral presentations.
CHEN 4440 - Chemical Engineering Materials
Primary Instructor
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Spring 2018 / Spring 2020 / Spring 2021 / Spring 2022 / Spring 2023 / Spring 2024
Introduces materials engineering, including properties of polymers, metals, ceramics, and semiconductors, especially as related to chemical engineering processes.
CHEN 4460 - Polymer Engineering
Primary Instructor
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Fall 2024
Introductory polymer engineering course reviewing basic terminology and definitions; the properties and synthetic routes of important industrial polymers; and processing of polymers and their applications. Same as CHEN 5460.
CHEN 5460 - Polymer Engineering
Primary Instructor
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Fall 2024
Introductory polymer engineering course reviewing basic terminology and definitions; the properties and synthetic routes of important industrial polymers; and processing of polymers and their applications. Same as CHEN 4460.
