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 180 Million Core-Hours

Computational Spectroscopy of Heterogeneous Interfaces

PI Giulia Galli, University of Chicago
electronic properties of aqueous solutions of NaCl with density functional theory and hybrid functionals

Award INCITE
Domain Materials Science
Hours 180 Million Core-Hours

Petascale Simulations of Self-Healing Nanomaterials

PI Rajiv Kalia, University of Southern California
simulation of the oxidation of a fractured alumina matrix embedded with silicon carbide nanoparticles

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
molecular dynamics demonstrating the sintering mechanism under the influence of e-field

Award INCITE
Domain Materials Science
Hours 106 Million Core-Hours

Simulation of Correlated Electrons for Superconducting Materials

PI Lucas Wagner, University of Illinois

Award INCITE
Domain Materials Science
Hours 125 Million Core-Hours

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

PI James Kermode, King's College London
SiO2 Fracture: Chemomechanics with a Machine Learning Hybrid QM/MM Scheme

Award INCITE
Domain Materials Science
Hours 68 Million Core-Hours

Non-covalent Bonding in Complex Molecular Systems with Quantum Monte Carlo

PI Dario Alfè, University College London

Award INCITE
Domain Materials Science
Hours 100 Million Core-Hours

QMC Simulations DataBase for Predictive Theory and Modeling

PI David Ceperley, University of Illinois at Urbana–Champaign
CO monoxide adsorbs on the Pt (111) surface

Award INCITE
Domain Materials Science
Hours 50 Million Core-Hours

Predictive Materials Modeling for Li-Air Battery Systems

PI Larry Curtiss, Argonne National Laboratory

Award INCITE
Domain Materials Science
Hours 200 Million Core-Hours

State-of-the Art Simulations of Liquid Phenomena

PI Mark Gordon, Iowa State University

Award ALCC
Domain Materials Science
Hours 30 Million Core-Hours

Prediction and Design of Energy Materials by Petascale Evolutionary Algorithm Simulations

PI Giancarlo Trimarchi, Northwestern University

Award ALCC
Domain Materials Science
Hours 80 Million Core-Hours

Nanostructure‐enhanced Chemical Reactivity and Detonation in Energetic Materials

PI Aidan Thompson, Sandia National Laboratories
8 million atom molecular dynamics simulation

Award ALCC
Domain Materials Science
Hours 75 Million Core-Hours

Interfaces in Organic and Hybrid Photovoltaics

PI Noa Marom, Tulane University

Award ALCC
Domain Materials Science
Hours 50 Million Core-Hours

First-Principle Investigation of Oxygen Defects in Metal/Oxide/Metal Heterostructures: Structure, Energetics, and Transport in the Quantum Regime

PI Olle Heinonen, Argonne National Laboratory

Award ALCC
Domain Materials Science
Hours 170 Million Core-Hours

Dynamics of Conformational Transition in Polymer Grafted Nanoparticles

PI Subramanian Sankaranarayanan, Argonne National Laboratory
Conformational dynamics across lower critical solution temperature in a polymer brush structure grafted on metal nanoparticle.

Award ALCC
Domain Materials Science
Hours 120 Million Core-Hours

Atomistic simulations of Nanoscale Oxides and Oxide Interfaces

PI Subramanian Sankaranarayanan, Argonne National Laboratory

Award INCITE
Domain Materials Science
Hours 40 Million Core-Hours

Turbulent Rayleigh-Bénard Convection at High Rayleigh and Low Prandtl Numbers

PI Janet Scheel, Occidental College
Contours of the temperature (left) and magnitude of velocity (right) for a simulation of RBC for a Rayleigh number of 1x10^7 and a Prandtl number of 0.021

Award INCITE
Domain Materials Science
Hours 125 Million Core-Hours

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

PI James Kermode, King's College London

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
A gas phase oxidation leading to formation of hollow oxide iron nanoparticle.

Award INCITE
Domain Materials Science
Hours 100 Million Core-Hours

QMC Simulations Database for Predictive Modeling and Theory

PI Jeongnim Kim, Oak Ridge National Laboratory
Researchers at Argonne, Purdue, and Oak Ridge are studying the properties of catalytic nanoparticles on graphene supports using Quantum Monte Carlo methods.

Award INCITE
Domain Materials Science
Hours 60 Million Core-Hours

Molecular Engineering through Free Energy Mapping

PI Juan de Pablo, University of Chicago