Oak Ridge Leadership Computing Facility

Understanding the structure, behavior, and interactions of atoms and molecules is crucial to furthering modern science. From the treatment of genetic diseases to the development of efficient catalysts for use in industry, chemistry holds the key to solving many of today’s most pressing scientific challenges. Today’s advanced supercomputers are revealing the intricacies of matter in unprecedented detail, creating molecular models that are difficult to distinguish from the systems they describe.

Researchers are using Oak Ridge Leadership Computing Facility supercomputers to study the electronic structure of molecules and surfaces, an effort that could lead to a more rational design of chemical catalysts. The research has multiple applications, from hydrogen production and storage to development of advanced materials.

Chemistry Projects

Studies of Large Conformational Changes in Biomolecular Machines

Principal Investigator: Benoit Roux, University of Chicago
Jaguar: 18,000,000 hours

“Molecular machines” are complex macromolecular assemblies of proteins, nucleic acids, and carbohydrates that consume energy to perform specific biological functions. …

Petascale Modeling of Chemical Catalysts and Interfaces

Principal Investigator: Robert Harrison, Oak Ridge National Laboratory
Jaguar: 46,000,000 hours

This project focuses on the central science theme of understanding, controlling, and ultimately designing catalytic chemical processes with special interest …

Coarse Grained Molecular Dynamics Studies of Vesicle Formation and Fusion

Principal Investigator: Michael Klein, Temple University
Jaguar: 18,000,000 hours

Membrane fusion, the process in which two lipid bilayers merge to form a continuous structure, is a complex and fascinating …

Control of Complex Transformations with Advanced Molecular Simulation Methods

Principal Investigator: Christopher Mundy, Pacific Northwest National Laboratory
Jaguar: 12,000,000 hours

To advance our capabilities for the computational studies of chemical reactivity in complex environments there are two required ingredients: advanced …

High-Fidelity Simulations for Advanced Engine Combustion Research

Principal Investigator: Joseph Oefelein, Sandia National Laboratories
Jaguar: 65,000,000 hours

Transportation by automobiles and trucks in the United States accounts for two-thirds of our oil use and one-fourth of our …

Simulation of Turbulent Lean Hydrogen Flames in High Pressure

Principal Investigator: John Bell, Lawrence Berkeley National Laboratory
Jaguar: 40,000,000 hours

One strategy for reducing US dependence on petroleum is to develop new fuel-flexible combustion technologies for burning hydrogen or hydrogen-rich …

Precision Many-Body Quantum Simulations of Functionalized Structures

Principal Investigator: Shiwei Zhang, The College of William and Mary
Jaguar: 23,000,000 hours

The project describes an ambitious set of calculations in two areas: quantum chemistry for energy-related and magnetic materials, and cold …