Projects: Materials Science

ALCF projects cover many scientific disciplines, ranging from biology and physics to materials science and energy technologies. Filter ongoing and past projects by allocation program, scientific domain, and year.

Award INCITE
Domain Materials Science
Hours 15,000,000 Core-Hours

Vibrational spectroscopy of liquid mixtures and solid/liquid

PI Giulia Galli, University of California, Davis

Award INCITE
Domain Materials Science
Hours 15,000,000 Core-Hours

The properties of metal-based nanoparticle catalysts will be calculated with unprecedented accuracy using massively parallel first-principles calculations. These calculations will provide fundamentally new insights into the electronic structure and b

PI Jeffrey Greeley, Argonne National Laboratory

Award INCITE
Domain Materials Science
Hours 25,000,000 Core-Hours

High Fidelity Simulation of Complex Suspension Flow for Practical Rheometry

PI William George, National Institute of Standards and Technology

Award INCITE
Domain Materials Science
Hours 25,000,000 Core-Hours

Vibrational Spectroscopy of Liquid Mixtures and Solid-Liquid Interfaces

PI Giulia Galli, University of California, Davis

Award INCITE
Domain Materials Science
Hours 45,000,000 Core-Hours

Petascale Simulations of Stress Corrosion Cracking

PI Priya Vashishta, University of Southern California

Award INCITE
Domain Materials Science
Hours 25,000,000 Core-Hours

Multiscale Modeling of Energy Storage Materials

PI Gregory A. Voth, University of Chicago and Argonne National Laboratory

Award INCITE
Domain Materials Science
Hours 22 Million Core-Hours

High-Fidelity Simulation of Complex Suspension Flow for Practical Rheometry

PI William George, National Institute of Standards and Technology
High-Fidelity Simulation of Complex Suspension Flow for Practical Rheometry

Award INCITE
Domain Materials Science
Hours 15 Million Core-Hours

First Principles Simulations of the Infrared Spectrum of Liquid Water

PI Giulia Galli, University of California-Davis
Infrared spectra of liquid water

Award INCITE
Domain Materials Science
Hours 1 Million Core-Hours

Vibrational spectroscopy of liquid mixtures and solid/liquid interfaces

PI Giulia Galli, University of California, Davis
Vibrational spectroscopy of liquid mixtures and solid/liquid interfaces

Award INCITE
Domain Materials Science
Hours 45 Million Core-Hours

Reactive MD Simulation of Shock-Induced Cavitation Damage

PI Priya Vashishta, University of Southern California
Billion atom reactive molecular dynamics simulation of nanobubble collapse in wa

Award INCITE
Domain Materials Science
Hours 10 Million Core-Hours

Probing the non-scalable nano regime in catalytic nanoparticles with electronic structure calculations

PI Jeffrey Greeley, Argonne National Laboratory
Probing the non-scalable nano regime in catalytic nanoparticles with electronic structure calculations

Award DD
Domain Materials Science

Hierarchical Petascale Simulation Framework for Stress Corrosion Cracking

PI Priya Vashishta, University of Southern California
Modeling Nickel Fractures and Next-Generation Reactors

Award ALCC
Domain Materials Science
Hours 20 Million Core-Hours

Materials Design from First Principles Calculations

PI Larry Curtiss, Argonne National Laboratory
Materials Design from First Principles Calculations