Molecular Science Computing
- No Current Announcements
The Molecular Science Computing (MSC) capability supports EMSL's flagship computing resources including:
- Cascade, a supercomputer with theoretical peak performance of 3.4 petaflops, that came online in December 2013,
- Molecular science software programs, including NWChem, and
- Aurora, a 15.8 Petabyte HPSS data storage system.
The MSC provides an integrated production computing environment. EMSL links to external facilities within the Department of Energy, collaborating universities and industry. EMSL supports a wide range of computational activities in environmental molecular research, including benchmark calculations on small molecules, reliable calculations on large molecules and solids, simulations of large biomolecules, large data bioinformatics computations, aerosol climate modeling, and reactive chemical transport modeling.
EMSL employs a forward-looking strategy to maintain leading-edge supercomputing capabilities and encourages users to combine computational and state-of-the-art experimental tools, providing a cross-disciplinary environment to further research.
All Related Publications Related Publications
- Uncertainty analysis of multi-rate kinetics of uranium desorption from sediments.
- A Unified Multi-Scale Model for Pore-Scale Flow Simulations in Soils.
- Following Solid-Acid-Catalyzed Reactions by MAS NMR Spectroscopy in Liquid Phase -Zeolite-Catalyzed Conversion of Cyclohexanol in Water.
- Interface Modifications by Anion Acceptors for High Energy Lithium Ion Batteries.
- Mechanisms of Selective Cleavage of C−O Bonds in Di-aryl Ethers in Aqueous Phase.
All Related Research Highlights Related Research Highlights
- Iron-bearing minerals in sediments naturally reduce contaminant levels (Lack of iron)
- Parallel in time algorithms enable simulation of long-lasting chemical processes (Just in time)
- Predictive models of environmental reaction kinetics made more accurate, scalable (Scaled up)
- Scientists gain first quantitative insights into electron transfer from minerals to microbes (Tunable transfer)
- EMSL’s Chinook provides a new angle for validating pore-scale flow simulations (Go with the flow)
Molecular Science Computing Capabilities Available at EMSL
To help with proposal planning, icons in the table below indicate instrument availability:
- 10 hours a day, 5 days a week
- 24 hours a day, 7 days a week