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 ALCC
Domain Materials Science
Hours 53.7 Million Core-Hours

Computational Engineering of Defects in Soft and Hard Materials for Energy and Quantum Information Applications

PI Marco Govoni , University of Chicago and Argonne National Laboratory

Award INCITE
Domain Materials Science
Hours 100 Million Core-Hours

Charge Transport in Thin Film Ionomers

PI Gregory Voth, University of Chicago
Model of a thin film Nafion ionomer (green translucent surface) in a fuel cell membrane/catalyst interface

Award INCITE
Domain Materials Science
Hours 70 Million Core-Hours

Electronic Response to Particle Radiation in Condensed Matter

PI Andre Schleife, University of Illinois at Urbana-Champaign
hydrogen atom moving through gold

Award INCITE
Domain Materials Science
Hours 40 Million Core-Hours

Reactive MD Simulations of Electrochemical Oxide Interfaces at Mesoscale

PI Subramanian Sankaranarayanan, Argonne National Laboratory

Award INCITE
Domain Materials Science
Hours 75 Million Core-Hours

Unveiling the Behavior of UO2 Under Extreme Physical Conditions

PI Peter Littlewood, Argonne National Laboratory
Image representative of this INCITE project’s objective to gain a fundamental understanding of the fluid dynamics, the electronic structure, and mechanical properties of hot solid and molten nuclear systems

Award INCITE
Domain Materials Science
Hours 126 Million Core-Hours

SiO2 Fracture: Chemomechanics with a Machine Learning Hybrid QM/MM Scheme

PI James Kermode, University of Warwick
Crack propagation in a two-dimensional bilayer of amorphous silicon dioxide modeled with a polarizable interatomic potential

Award INCITE
Domain Materials Science
Hours 180 Million Core-Hours

Petascale Simulations of Self-Healing Nanomaterials

PI Rajiv Kalia, University of Southern California
H2 production from water using a LiAl particle

Award INCITE
Domain Materials Science
Hours 200 Million Core-Hours

State-of-the Art Simulations of Liquid Phenomena

PI Mark Gordon, Iowa State University
a nitrate anion solvated by 32 water molecules

Award INCITE
Domain Materials Science
Hours 150 Million Core-Hours

Computational Spectroscopy of Heterogeneous Interfaces

PI Giulia Galli, University of Chicago
Complex interfaces between nanoparticles and a solvent

Award INCITE
Domain Materials Science
Hours 50 Million Core-Hours

Combining High Accuracy Electronic Structure Methods to Study Surface Reactions

PI Maria Chan, Argonne National Laboratory
A model of the aMnO2 (001) surface (side view) with lithium intercalated in the structure and an oxygen molecule adsorbed on top. Purple = Mn, red = O, green = Li.

Award INCITE
Domain Materials Science
Hours 90 Million Core-Hours

QMC Simulations Database for Predictive Modeling and Theory

PI David Ceperley, University of Illinois at Urbana-Champaign
DMC spin densities for antiferromagnetic states AF1 (left) and AF3 (right)

Award Theta ESP
Domain Materials Science

Electronic Structure Based Discovery of Hybrid Photovoltaic Materials on Next-Generation HPC Platforms

PI Volker Blum, Duke University

Award Theta ESP
Domain Materials Science

First-Principles Simulations of Functional Materials for Energy Conversion

PI Giulia Galli (Co-PIs: Francois Gygi, University of California, Davis, and Marco Govoni, Argonne National Laboratory), Argonne National Laboratory/University of Chicago
High-performance calculations of nanoparticles and aqueous systems for energy applications

Award ALCC
Domain Materials Science
Hours 70 Million Core-Hours

Revealing the Reversible Electrodeposition Mechanism in Multivalent-ion Batteries

PI Gerbrand Ceder, Massachusetts Institute of Technology,

Award ALCC
Domain Materials Science
Hours 20 Million Core-Hours

Large Scale Ab-Initio Simulation of Crystalline Defects in Mg-alloys

PI Kaushik Bhattacharya, Caltech

Award ALCC
Domain Materials Science
Hours 75 Million Core-Hours

First Principles Large Scale Simulations of Interfaces for Energy Conversion and Storage

PI Marco Govoni, University of Chicago

Award ALCC
Domain Materials Science
Hours 80 Million Core-Hours

Understanding Helium-Hydrogen Plasma Mediated Tungsten Surface Response to Predict Fusion Plasma Facing Component Performance in ITER

PI Brian Wirth, University of Tenneesee

Award ALCC
Domain Materials Science
Hours 120 Million Core-Hours

Predictive Modeling of Functional Nanoporous Materials

PI J. Ilja Siepmann, University of Minnesota

Award ALCC
Domain Materials Science
Hours 98 Million Core-Hours

Revealing the Reversible Electrodeposition Mechanism in Multivalent-ion Batteries

PI Gerbrand Ceder, Massachusetts Institute of Technology

Award ALCC
Domain Materials Science
Hours 35 Million Core-Hours

Large scale quantum simulations of electrode-electrolyte interfaces

PI Giulia Galli, University of Chicago