Projects: Chemistry

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 Chemistry
Hours 15,000,000 Core-Hours

Potential Energy Surfaces for Simulating Complex Chemical Processes

PI Donald Truhlar, University of Minnesota
A metallofullerene molecule

Award INCITE
Domain Chemistry
Hours 10,000,000 Core-Hours

Large-Eddy Simulation of Two-Phase Flow Combustion in Gas Turbines

PI Thierry Poinsot, CERFACS

Award INCITE
Domain Chemistry
Hours 4,000,000 Core-Hours

Energetic Aspects of CO2 Absorption by Ionic Liquids from Quantum Monte Carlo

PI William A. Lester, Jr. , University of California-Berkeley

Award ALCC
Domain Chemistry
Hours 28.5 Million Core-Hours

Simulation of Large Conformational Transitions in Macromolecular Systems using Leadership Computing

PI Benoit Roux , University of Chicago
MD simulations in explicit water-membrane environment

Award Mira ESP
Domain Chemistry
Hours 150 Million Core-Hours

High-Speed Combustion and Detonation (HSCD)

PI Alexei Khokhlov, U. Chicago
Credits: Alexei Khokhlov (U of C), Charles Bacon (ANL), Shashi Aithal (ANL), Joa

Award INCITE
Domain Chemistry
Hours 8 Million Core-Hours

Prediction of bulk properties using high accuracy ab initio methods interfaced with dynamical calculations

PI Theresa Windus, Iowa State University
George Schoendorff, Iowa State University

Award INCITE
Domain Chemistry
Hours 8 Million Core-Hours

Large Eddy Simulation of Two-Phase Flow Combustion in Gas Turbines

PI Thierry Poinsot, CERFACS
Large Eddy Simulation of a Real, Full Combustion Chamber

Award Mira ESP
Domain Chemistry
Hours 150 Million Core-Hours

High Accuracy Predictions of the Bulk Properties of Water

PI Mark Gordon, Iowa State University
High Accuracy Predictions of the Bulk Properties of Water

Award INCITE
Domain Chemistry
Hours 15 Million Core-Hours

Better Catalytic System Designs through Nanoscale Research

PI Jeffrey Greeley, Argonne National Laboratory