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 17 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

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

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...
Mechanistic assessments based on kinetic and isotopic methods combined with density functional theory are used to probe the diverse pathways by which...
The initial structures for the search for the global minimum of TiO2 nanoclusters were generated by combining a tree growth (TG) algorithm with a...
High-quality static electric dipole polarizabilities have been determined for the ground states of the hard-sphere cations of U, Np, and Pu in the...

Science Highlights

Posted: February 22, 2017
An international team of researchers from Pacific Northwest National Laboratory, Oregon State University, Georgia Institute of Technology and Peking...
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...

Instruments

Criegee intermediates (CI) are key intermediates in the reaction of ozone with alkenes. The stabilized Criegee intermediates (sCI) can react with...
The goal of this proposal is to understand the microstructural evolution during non-equilibrium, rapid solidification of a molten magnesium-aluminum-...
Three related research programs at PNNL focus on developing bioinspired electrocatalysts for energy storage, energy production, or carbon fixation...
This program is focused on obtaining a microscopic understanding of solution chemistry and solvation of negatively charged ions using cluster models...
Metallic nanoclusters have been found to be superb catalysts, offering the possibility of using a reduced amount of precious metals. Therefore, these...

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 17 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

Pages

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.