Simulation & Data Science

Simulations, modeling, and data analysis enable the visualization of concepts and materials processes which are otherwise difficult to describe or even imagine. Among other things, this field allows materials to be designed and tested efficiently and can speed up experimentation by years.


Alfredo Alexander-Katz

Professor of Materials Science and Engineering

Professor Alexander-Katz is using biologically-inspired synthetic self-assembly to develop structure at a nanoscale, with a goal of creating customized, programmable, active soft matter.

W. Craig Carter

Toyota Professor of Materials Processing

Professor Carter uses computational and theoretical approaches to inform microstructure evolution and its impact on properties with applications in energy storage and devices.

Rodrigo Freitas

AMAX Assistant Professor of Materials Science and Engineering

Professor Freitas investigates fundamental mechanisms of microstructural evolution in materials using simulations and machine learning to bridge the gap between the atomic and the mesoscales.

Rafael Gomez-Bombarelli

Assistant Professor in Materials Processing; Jeffrey Cheah Career Development Chair in Engineering

Professor Gomez-Bombarelli is applying machine learning and atomistic simulations to materials design, solving problems from thermoset plastic recycling to design of nanoporous catalysts.

Jeffrey C. Grossman

Head of the Department of Materials Science and Engineering; Morton and Claire Goulder and Family Professor in Environmental Systems; Professor of Materials Science and Engineering; MacVicar Fellow

Professor Grossman is designing nanomaterials for applications that range from clean energy to water filtration and energy-efficient separations, with a goal of making an impact in reducing greenhouse gas emissions.

Klavs F. Jensen

Warren K. Lewis Professor of Chemical Engineering; Professor of Materials Science and Engineering

Professor Jensen is chemically synthesizing nanomaterials for photovoltaics, energy, displays, and biochemical sensing while leveraging high-throughput and computational methods.

Ju Li

Battelle Energy Alliance Professor of Nuclear Science and Engineering and Professor of Materials Science and Engineering

Professor Li develops nanostructured materials for energy storage and conversion, in applications such as batteries and fuel cells, as well as materials for extreme environments such as nuclear fission and fusion applications.

Gregory B. Olson

Thermo-Calc Professor of the Practice

Professor Olson computationally designs and qualifies new materials grounded in science-based methods supported by genomic-level fundamental databases using a hierarchy of design models.