User Facilities Enabling Science

DOE Environmental Molecular Sciences Laboratory

The mission of the Environmental Molecular Sciences Laboratory (EMSL), a U.S. Department of Energy (DOE) scientific user facility, is to provide integrated experimental and computational capabilities for discovery and technological innovation in the environmental molecular sciences.

Understanding physical, chemical, and biological processes at the molecular and systems levels is crucial for enabling scientific breakthroughs that support the needs of DOE and the nation. These breakthroughs are leading to strategies for making bioenergy sources and carbon biosequestration realities, improved catalysts and materials for industrial applications, tools for managing and predicting the movement of subsurface legacy wastes such as radionuclides and heavy metals, and approaches for mitigating climate change.

EMSL Campus

Integrating minds and methods under one roof, DOE’s EMSL is breaking new ground by accelerating scientific discovery at the frontier of molecular systems science.

Supported by DOE’s Office of Biological and Environmental Research, EMSL offers users access to more than 60 major experimental and computational systems, including many one-of-a-kind analytical instruments for studying atomic to molecular to larger scale processes, and a supercomputing platform and associated computational chemistry software. In-house scientists help users obtain high-quality and timely results. By co-locating capabilities and expertise, DOE’s EMSL is ideal for research teams interested in integrating theory with experiment and for individual investigators conducting a wide range of studies.

Molecular Systems Science

EMSL capabilities allow users to examine the fundamental processes that underlie the complex energy and environmental challenges facing DOE and the nation. For example, users can:

Determine the structural properties, elemental composition, and chemical state of solid, liquid, and gaseous samples. Examples: determine the valence state, coordination number, and crystal field strength of iron oxides, iron-doped glasses, polycrystalline samples, powder specimens, and catalysts; examine the effects of radiation on the molecular structure of solids; and study solvation, diffusion, and other processes occurring in liquid water.
Analyze and characterize complex mixtures. Examples: conduct global and top-down proteomics of whole-cell lysates and subcellular fractions; quantify organic macromolecules; characterize particulate matter, organic compounds, and reaction rates; and “soft-land” mass-selected ions on hydrophilic and hydrophobic surfaces.
Image and visualize samples. Examples: image the dynamics of individual atoms on a surface; study interfacial electron transfer; reconstruct biological samples, soft materials, and polymers in three dimensions; image cells and cellular processes in liquids; analyze particle composition and hydration properties; and study protein-protein interactions and enzymatic reactions.
Model and simulate processes. Examples: conduct benchmark electronic structure calculations on small molecules and reliable calculations on large molecules and solids; simulate large proteins and other biomolecules; and model reactive chemical transport.
Probe dynamic interfacial and biological reactions. Examples: monitor structural changes in large biomolecules in response to environmental influences; explore conformational changes in biological membrane proteins and in protein complexes; conduct magic-angle spinning studies of radioactive samples; investigate alkaline-earth and transition-metal complexes; and conduct metabolomic analyses.
Design and create pure and doped mineral and material films and interfaces of specific sizes ranging from single-crystal thin films to nanostructures. Example: use ion and molecular beam deposition to study chemical, catalytic, electronic, and magnetic properties.

Transformational Experimental and Supercomputing Capabilities

Chinook Supercomputer

Through multidisciplinary collaborations between users and expert staff, DOE’s EMSL develops and applies one-of-a-kind experimental and computational tools to novel studies of complex systems, advancing the science needed to solve environmental and energy challenges.

Atomic and molecular-scale surface deposition and characterization, including systems for ion and molecular beam and chemical vapor deposition, photoelectron spectroscopy, and Fourier transform infrared spectroscopy.

High-performance computing resources, including Chinook, a 163-teraflop production supercomputer, and NWChem, DOE’s premier computational chemistry software.

Microscopy capabilities, including high-resolution, cryo-, and scanning tunneling electron microscopies; stochastic optical reconstruction; photoemission electron; dual-beam focused ion beam–scanning electron microscopy; field-emission scanning; dual-Raman confocal; and single-molecule fluorescence.

900-mHz NMR

Nuclear magnetic resonance (NMR) spectrometers, including 11 systems, ranging from 300 to 900 MHz, equipped with extreme temperature probes and available for radiological research and for use in high-field liquid-state, solid-state, and microimaging techniques.

Subsurface flow and transport tools, including column, batch, radial, and rectangular flow cells; microfluidics capabilities; and a dual-energy gamma radiation system.

Ultra high-resolution, high-throughput mass spectrometers, including several Fourier transform ion cyclotron resonance (FTICR), linear trap, triple-quadrupole, ion mobility, Orbitrap, and single-particle laser ablation time-of-flight spectrometers, as well as software tools for analyzing “omics” data.

DOE Office of Science and EMSL: Looking to the Future

DOE’s EMSL is preparing for the world’s highest-field FTICR mass spectrometer, a NanoSIMS system, and an oxygen plasma–assisted molecular beam epitaxy system. In addition, $60 million of Recovery Act funding is being used to acquire and build NMR spectrometers with unique probe technology, high-throughput mass spectrometers, and leading-edge imaging systems.

Accessing EMSL Capabilities

To provide a scientific focus for user research and to match appropriate EMSL resources and scientific expertise, EMSL categorizes most user research within three science themes:

Biological Interactions and Dynamics
Geochemistry/Biogeochemistry and Subsurface Science
Science of Interfacial Phenomena

Researchers may submit a general proposal to use EMSL capabilities through the EMSL website at any time. DOE’s EMSL supports both open and proprietary research proposals, all of which are externally peer reviewed. In addition to general proposals, EMSL issues an annual Science Theme call and periodic calls for specific types of proposals:

Science Theme proposals couple experiment with computation, cross multiple science themes, or are computationally intensive.
Partner proposals from individuals or teams seeking a collaboration to enhance an existing capability or to develop and build new capabilities.
Capabilities-based proposals for using new capabilities or when existing capabilities are not fully subscribed.
Rapid-access proposals for fast data turnarounds.

Nearly half of EMSL’s 700 annual users are from academia; the rest are from DOE national laboratories, other federally sponsored labs, and industry.

Visiting Scientist Program and Fellowships

DOE’s EMSL seeks to attract new, highly qualified users and honor their major contributions through fellowships and awards:

The Wiley Visiting Scientist program for distinguished scientists to spend extended periods of time at EMSL.
The William Wiley Post-Doctoral Fellowship for Ph.D. scientists to conduct creative research.
The Wiley Research Fellow program for scientists who make significant contributions to EMSL.
The M. T. Thomas Award to honor an EMSL post-doctoral fellow.

For more information about EMSL, contact:

Paul Bayer
Climate and Environmental Sciences Division
U.S. Department of Energy Office of Science
301-903-5324
Email: paul.bayer@science.doe.gov