Molecular Science Computing
Environmental molecular research is enhanced when combined with advance data analytics and visualization, computational modeling and simulation, and efficient parallel software. Users are encouraged to combine computation with EMSL's state-of-the-art experimental tools to make an integrated platform for scientific discovery. See a complete list of Molecular Science Computing instruments.
Resources and Techniques
The Molecular Science Computing (MSC) capability supports EMSL's flagship computing resources including:
- Cascade, a 1440-node supercomputer with theoretical peak performance of 3.4 petaflops; Cascade came online in December 2013.2013.
- Aurora, a 15.8 Petabyte HPSS data storage system
- NWChem, a molecular modeling software. NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum-mechanical descriptions of the electronic wave-function or density.
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.
Additional Information
Science Theme:
Environmental molecular research is enhanced when combined with advance data analytics and visualization, computational modeling and simulation, and efficient parallel software. Users are encouraged to combine computation with EMSL's state-of-the-art experimental tools to make an integrated platform for scientific discovery. See a complete list of Molecular Science Computing instruments.
Resources and Techniques
The Molecular Science Computing (MSC) capability supports EMSL's flagship computing resources including:
- Cascade, a 1440-node supercomputer with theoretical peak performance of 3.4 petaflops; Cascade came online in December 2013.2013.
- Aurora, a 15.8 Petabyte HPSS data storage system
- NWChem, a molecular modeling software. NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum-mechanical descriptions of the electronic wave-function or density.
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.
Additional Information
Optimize your research with EMSL capabilities
Optimize your research with EMSL capabilities
Cream of the Crop: Top-Tier Publications from 2016
Photochemical Dynamics of Methylamine and Bromoacetyl Chloride: Model Systems for Method Testing and Development
Design of Cathode Materials for Li-ion Batteries with High Capacity
Does Forest-to-Pasture conversion decrease functional turnover across space? Measuring the effects of deforestation on the
The lower atmosphere's mixing messages
Compute Allocation in support of EMSL User Proposal 47483
In silico Chemical Library Engine (ISICLE) for Expo/Metabo-lomics and Modeling
Pages
Description
Molecular Science Computing – EMSL offers sophisticated and integrated computational capabilities, including scientific consultants, software, Cascade supercomputer and the Aurora data archive, to enable the following:
- Quantum chemistry and molecular dynamics simulations of molecules, surface interfaces, nanoparticles and biological systems
- Subsurface flow and reactive transport modeling
- Simulations of aerosols and atmospheric particles
- Agent-based modeling framework for simulation of biological systems
- Data analysis and visualization tools to enable exploration of complex data sets from experimental platforms
Instruments
Cascade's 23,000 Intel processors have 184,000 gigabytes of memory available, about four times as much memory per processor as other supercomputers...
Custodian(s): Lee Ann McCue
Aurora, EMSL's scientific data archive, is a dedicated computer system specifically designed for long-term storage of data collected by EMSL...
Custodian(s): Ryan Wright
Publications
A method is introduced for simple calculation of charge transfer between very large solvated organic dimers (fullerenes here) from isolated dimer...
Screening a large number of surfaces for their catalytic performance remains a challenge, leading to the need for simple models to predict adsorption...
Dislocations represent an important and ubiquitous class of topological defect found at the surfaces of metal oxide materials. They are thought to...
Pt-based core−shell (M@Pt where M stands for core element) nanoparticles (NPs) have recently been under increasing scrutiny in the fields...
Chemical reactivity descriptors are a powerful means for understanding reactivity in a wide variety of chemical compounds. These descriptors, rooted...
Science Highlights
Posted: January 24, 2017
The Science
Chemical bonds in hydrogen gas can be harnessed to power fuel cells or internal combustion engines. Researchers have now reported the...
Posted: October 10, 2016
A team of researchers at Pacific Northwest National Laboratory, NASA Langley Research Center, Colorado University Boulder and Brookhaven National...
Posted: September 22, 2016
The Science
Soil metagenomics have been termed a grand challenge due to the complexity and diversity of microbial communities in soil ecosystems. A...
Posted: September 15, 2016
Scientists from the University of Minnesota and Pacific Northwest National Laboratory used capabilities at EMSL and other facilities to make...
Posted: July 12, 2016
The Science
The degradation of soil organic matter by microbes plays an important role in atmospheric carbon levels. A recent study examined how...
Instruments
Criegee intermediates (CI) are key intermediates in the reaction of ozone with alkenes. The stabilized Criegee intermediates (sCI) can react with...
Microbial activities on which humanity and ecosystems depend, and which influence climate and support biofuel production, are determined both by...
Advancing predictive models of complex environmental systems, such as the Earth's subsurface and terrestrial ecosystems, requires that high-...
A major PNNL's research effort funded through DOE's Atmospheric System Research (ASR) Program focuses on current knowledge gaps in aerosol...
We propose to use EMSL supercomputing resources to gain a molecular level understanding of how substrate binding, electron, and proton delivery are...
Leads
509/375-2912
Dr. McCue is the capability lead for EMSL’s molecular science computing scientific consulting. She collaborates with EMSL users to ensure integration between experimental and computational resources for improved scientific discovery.