Advancing Frontiers in Science - Pacific Northwest National Laboratory

Page created by Susan Ramsey
 
CONTINUE READING
Advancing Frontiers in Science - Pacific Northwest National Laboratory
Advancing Frontiers in Science - Pacific Northwest National Laboratory
THE NEED FOR
                                         TRANSFORMATIONAL SCIENCE
1600
 Society’s advances are built on
 scientific discoveries, many of
 which transformed our under-
 standing of the world.
                                         Many people see science as a selfish
                                         pursuit; researchers conduct expen-
                                         sive experiments with no application
                                         to today’s problems, but this view
                                                                                   and new ideas. New materials,
                                                                                   new processes, and new questions
                                                                                   continue to arise.
                                                                                   At the Department of Energy’s Pacific
                                         misses the raison d’être for funda-
 In the late 1600s, Anton van                                                      Northwest National Laboratory, our
                                         mental science—our prosperity and
 Leeuwenhoek discovered tiny                                                       scientists are pushing the frontiers of
                                         security rely on our understanding
 creatures in plaque. The microbes                                                 that knowledge, from the behavior
                                         the world around us.
 he discovered have changed how                                                    of subatomic particles to shifts in the

1700
 we see everything from disease to       For example, discovering how elec-        global climate patterns.
 environmental cleanup.                  trons flow across and through a newly
                                         designed material could provide           The problems of today.
 In the 1700s, Isaac Newton deter-                                                 Fundamental research plays a vital
                                         insights necessary to design batteries
 mined the three laws of motion,                                                   role in solving immediate challenges
                                         that can ease reliance on fossil fuels.
 which explain how objects in the                                                  and creating new knowledge and
                                         But, without first understanding how
 universe move.                                                                    transformational tools for continued
                                         the electrons move, nothing more
 In the late 1700s, Antoine              can happen.                               prosperity and security in the 21st
 Lavoisier published a list of                                                     century. At PNNL, our research
                                         This knowledge of our world is not        provides knowledge to solve near-
 elements, substances that could
                                         static. It must change and evolve with

1800
 not be broken down further by                                                     term problems for our primary DOE
                                         new information, new viewpoints,          client and others. This new knowl-
 any chemical process. Today,
 these elements are manipu-                                                        edge often generates compelling
 lated to build materials for the                                                  insights for regulators, legislators, and
 International Space Station and                                                   other decision-makers. In 2007, more
 studied to determine the forma-                                                   than 20 PNNL researchers contrib-
 tion of clouds.                                                                   uted to the global efforts of the
 In the 1800s, scientists such as
 Alessandro Volta figured out how
 to make electricity flow. In addi-

1900
 tion to the practical applications,
 electricity’s flow led to discoveries
 that changed our understanding
 of the physical world.
 In the 1900s, Francis Crick and
 James Watson discovered the
 structure of DNA. Today, scien-
 tists study DNA in cells as well
 as a host of other chemicals to
 understand how to turn biomass

2000
 into fuels.
 In the 2000s, new discoveries will
 be made. How will they change
 the world?

 On the cover: Researchers at
 PNNL are leading a multimillion-
                                         Scientists at PNNL are designing new tools, such as SPLAT II,
 dollar effort to control chemical
                                         that are transforming how we see the particles that lead to the
 transformations for energy
                                         creation of clouds and other climate-influencing factors.
 applications.
Advancing Frontiers in Science - Pacific Northwest National Laboratory
Intergovernmental Panel on Climate      These discoveries require developing
Change, which received the Nobel        and deploying new tools and tech-
Peace Prize in equal part with former   niques. Further, these tools must be
Vice President Al Gore.                 integrated with existing instruments.
                                        New computational tools are also
Discovery. We also take the             needed to conduct the extreme-
longer view to research. Discoveries    scale simulations and peta-scale
throughout the ages, such as the laws   data analytics needed to turn data
of motion or the formation of clouds,   into discoveries.
have transformed how we think,
act, and live. Yet, these discoveries   Understanding unknowns.
were not made to design solar power     While collaborations and instruments
stations or clean the groundwater.      can speed discoveries, transformations
They were made because smart            take time and dedication. At PNNL,
people wanted to know why.              we’ve been leading fundamental
                                        science for more than 40 years. Our
To understand why, our experts
                                        scientists have made numerous break-     At the Energy Smart Data Center
collaborate, working on in-house
                                        throughs and are continuing to answer    at Pacific Northwest National
teams as well as with others around
                                        that fundamental question about our      Laboratory, computer scientists
the world. Gone are the days of lone                                             are leading efforts to study data
                                        world: why?
scientists slaving away for years in                                             centers’ power generation,
ivory towers. Rather, teams work                                                 conversion, and distribution as
closely to quickly gain knowledge                                                well as cooling challenges.
from multiple angles, bringing
together different ideas from a host
of scientific disciplines.

  PNNL’s work in low-dose
  radiation is helping to determine
  the mechanistic basis for the
  interaction of low doses of
  radiation with biological systems.
Advancing Frontiers in Science - Pacific Northwest National Laboratory
PREDICTING CLIMATE                          CHANGE AND ITS IMPACTS
Climate change is one of the            environmental interactions—such          and physical features of a particular
most urgent and far-reaching prob-      as clouds and aerosols—and the           geographic area. The models are
lems facing our world. Nations          challenges of measuring them. At         widely used to investigate ways climate
are grappling with how to stabilize     PNNL, we develop and use sophisti-       features may affect regional systems
greenhouse gas concentrations while     cated instruments in the laboratory,     such as water and agriculture.
meeting growing energy demands          on the ground, and in the air to
and maintaining robust economies.       measure these complex interactions.      Integration. To provide a
Legislators, business leaders, and      These measurements provide the           complete picture of climate change
resource managers need a strong         detail necessary for high-resolution     consequences, models must link
scientific foundation to make           climate models and simulations.          physical earth processes with human
informed, climate-related decisions                                              systems, such as energy use, land and
                                        In addition, through our stewardship     water use, policy, and economics.
about energy and natural resources.
                                        of the DOE national user facility        Our research teams create and use
At PNNL, our fundamental research       known as the Atmospheric Radiation       the integrated models necessary to
is helping transform the nation’s       Measurement Climate Research             understand the dynamics of climate
ability to predict climate change and   Facility, scientists are obtaining       change, its consequences, and the
its impacts. The science community      continuous field measurements at         effects of adopting strategies ranging
is using our climate models to eval-    sites worldwide to make climate          from energy efficiency and biofuels
uate the long-term impacts of human     predictions as realistic as possible.    to carbon capture and sequestration.
activities on climate and natural
resources. Decision-makers are using    Models. We develop and improve           For a carbon-constrained world,
our insights to help shape risk-        community climate models, both           PNNL’s climate science is delivering a
management and energy strategies.       regional and global. The models          better understanding of the magnitude
                                        simulate and predict potential climate   of climate change—and the scientific
Measurements. Much of the               changes, including extreme events.       foundation for practical solutions.
uncertainty in climate predictions      Our regional climate models are based
is because of the complexity of         on atmospheric processes, weather,

                                                                                 At Pacific Northwest National
                                                                                 Laboratory, our teams measure
                                                                                 and model climate drivers such
                                                                                 as cloud properties and aerosol
                                                                                 effects. We integrate these with
                                                                                 human elements to provide a
                                                                                 holistic view of climate change,
                                                                                 its consequences, and ways to
                                                                                 cope with it.
Advancing Frontiers in Science - Pacific Northwest National Laboratory
Researchers at Pacific Northwest
                                                                                      National Laboratory designed a
                                                                                      novel, cutting-edge light enclosure
                                                                                      for a photobioreactor that blocks
                                                                                      ambient light while providing
                                                                                      red and blue light using energy-
                                                                                      efficient LEDs. This photobioreactor
                                                                                      is aiding in optimizing hydrogen
                                                                                      and biofuel production from
                                                                                      photosynthetic microbes.

OBTAINING A PREDICTIVE
Understanding OF MULTI-
CELLULAR SYSTEMS
To paraphrase John Donne: no cell is an island. Whether it is a bacterium
such as E. coli or part of a plant, animal, or fungi, each cell has a specific role
for which it was created. But a cell doesn’t act alone. Cells are part of multi-
cellular biological systems—from microbial communitites to humans. The
environment, neighboring cells, and other processes all impact a cell’s behavior
and function.
Limited information is available about how communities of cells and organ-
isms respond and adjust to environmental stress or changes as multi-cellular
systems. PNNL is developing and applying technologies for measuring biolog-
ical, chemical, and physical properties at relative spatial and time scales. We
are also developing the computational framework that links this information to
cell communities and environmental interfaces.
Because of the ever-increasing volume of cell information, today’s instru-
ments can’t easily analyze and interpret the data. So, scientists at PNNL are
creating first-of-a-kind tools and techniques that can provide high-throughput           Integrating experimental data
data and quickly analyze these large data sets with unprecedented resolution.            from award-winning tools such
                                                                                         as the ESI-MS Source & Interface
By combining experimental data with theoretical studies and computational
                                                                                         with theoretical studies and
resources, we are pushing the state of the science and learning how living
                                                                                         computational models, biologists
systems composed of different types of cells will respond and adjust to change.          at Pacific Northwest National
By doing so, we can also find ways to understand and predict how cells perform           Laboratory are pushing the state
in ways that will benefit us by providing new energy sources, cleaning up our            of science regarding proteins and
environment, influencing carbon sequestration, and impacting human health.               other cellular molecules.
Advancing Frontiers in Science - Pacific Northwest National Laboratory
CHANGING HOW SCIENTIFIC
COMPUTING IS DONE
Global climate experts, energy            these programs are also fault-sensitive,   the memory can deliver informa-
security analysts, and others are         crashing when they encounter a faulty      tion to the processor. For activities
seeking previously unseen patterns        component, such as a bad disk. Often       in which the data is arranged in an
and unknown consequences from             scientists must re-run the program—        unpredictable manner, such as grid
complex, massive data sets. For           sometimes waiting months to do so,         analysis, the processor is idle 80 to
example, higher resolution climate        because the computers are so highly        90 percent of the time while waiting
models will produce terabytes of          subscribed. With the large number of       for data from memory.
data in a single day of run time, a       components in supercomputers, hard-
                                                                                     To overcome this bottleneck, our
1,000-fold increase in the amount         ware faults occur far too often.
                                                                                     scientists are collaborating with
of data. To turn these extreme data
                                          Our researchers are creating tech-         their peers on a different approach:
sets into discoveries requires new
                                          niques to improve fault resiliency. We     the multithreaded supercom-
computational capabilities.
                                          are working on different approaches        puter. The multithreaded system
Fast, fault-free software. The            and performing tests on the Chinook        enables multiple, simultaneous
need for new capabilities includes        supercomputer in the Environmental         processing, compared to the
programs that take advantage of the       Molecular Sciences Laboratory.             linear approach of other systems.
power of supercomputers. Many                                                        Through the Center for Adaptive
                                          Memory bottlenecks. As super-
models, simulations, and analysis
                                          computers grow larger and more
programs take exponentially more
                                          powerful, performance is still deter-
resources to run on larger computer
                                          mined mainly by the speed at which
systems than on smaller ones. Many of

Our scientists are devising applications to run
on multithreaded supercomputers configured
for data discovery and analysis.
Advancing Frontiers in Science - Pacific Northwest National Laboratory
World-Class Scientific
                                           User Facility
                                           Scientific advancements cannot be made without similar advances
Supercomputing—Multithreaded               in the tools used to make discoveries. At the Department of Energy’s
Architectures at PNNL, we are              Environmental Molecular Sciences Laboratory, a national scien-
designing applications for this            tific user facility at PNNL, scientists and engineers are developing,
new high-performance computing             integrating, and deploying new tools that will enable researchers
approach and testing them on our           to change how they view chemical and biological systems: from
Cray XMT.                                  single molecules to communities of species, from static to dynamic
                                           processes, from ex situ systems to in situ observation. Further, these
Team approach. Scientific                  new tools and techniques will enable the type of discoveries that truly
computing is undergoing a rapid            change the face of science.
transformation as high-resolution
models, high-throughput instruments,
and highly sensitive sensors provide
extreme levels of data. At PNNL,
we are working with biologists,            A transmission electron microscope with capabilities for cryo-stage
physicists, and others to help solve the   and tomography is one of the many cutting-edge instruments available
computing challenges necessary for         at the Environmental Molecular Sciences Laboratory.
new discoveries.
Advancing Frontiers in Science - Pacific Northwest National Laboratory
UNDERSTANDING AND
                                  CONTROLLING CHEMICAL AND
                                  PHYSICAL PROCESSES IN COMPLEX
                                  ENVIRONMENTS
                                  Photosynthesis. Burning coal. Refining oil. For hundreds of years, scientists have
                                  examined these and other processes to understand how reactions work in the real
                                  world. Understanding is key to controlling. However, much of our knowledge
                                  is limited to simpler gas-phase systems. How atoms, molecules, and microbes
                                  behave in liquid water and other condensed phases as well as at interfaces pres-
                                  ents a host of mysteries. At PNNL, our scientists are solving these mysteries.

                                  Working on the small scale. Through new methods and technologies,
                                  scientists are learning how atoms, molecules, and ions interact with photons
                                  and electrons, and how to make and break chemical bonds. This under-
                                  standing is transforming how we view the interaction of minerals, microbes,
                                  and other subsurface reactions. Further, understanding reactions from elec-
                                  trons to molecules is key to building new materials. At PNNL, scientists are
                                  learning to build, atom by atom, materials that control charge transport in
                                  sensors, batteries, and fuel cells.
Our experts combine
experimental, theoretical, and    Leading on the world stage. In the United States, China, and other
computational approaches to       countries, catalyzing reactions efficiently is key to mitigating the impacts of
shed light on processes and       energy use and manufacturing. In looking to solve near-term issues, scientists
reactions, such as the movement
                                  at the Laboratory’s Institute for Interfacial Catalysis conduct world-leading
of charges through water, in
                                  research to convert biomass and coal to cleaner energy sources. Taking a more
next-generation fuel cells.
                                  fundamental discovery approach, scientists at the newly formed Center for
                                  Molecular Electrocatalysis are delving into molecular systems that convert
                                  electrical energy into chemical bonds and back again.

                                                                             This depiction of electrons helping to
                                                                             spur the chemical reaction between
                                                                             an acid and a base was featured on
                                                                             the cover of Science.

                                                                             Credit: Maciej Haranczyk.
Advancing Frontiers in Science - Pacific Northwest National Laboratory
UNDERSTANDING ENERGY AND MATERIALS
TRANSFER IN THE SUBSURFACE from
Molecular to Field Scales
The Earth’s subsurface is of intense    at accelerated rates, changing
interest to scientists, whether it’s    the dynamics underground. To
being mined for coal, providing water   characterize and control these
free from contaminants, or capturing    processes, scientists at PNNL are
carbon to help prevent global           integrating laboratory, field, and
climate change.                         computational modeling studies of
As demands rise for energy and          coupled processes.
clean water, so does the demand to      By understanding these coupled
understand the subsurface from the      interactions and processes that take
molecular to the field scale.           place in the subsurface on a small
Integrated research at multiple         scale, scientists can then create
scales from molecule to field is        models that will predict behavior
required to understand energy and       on a large scale. Having this knowl-
material transfer in the subsurface.    edge will lead to informed decisions   Our scientists conduct complex
Microenvironments and transi-           about environmental remediation        experiments and computer
tion zones are key areas that can       and carbon sequestration, as just      simulations to provide insights
exert a disproportionate influence      two examples.                          into microbes’ impact on
                                                                               subsurface reactions.
on the subsurface. Within these
areas, microbial, geochemical,
and other processes work together

                                                                               Researchers interrogate a well
                                                                               field near the Columbia River to
                                                                               understand processes controlling
                                                                               the fate and transport of
                                                                               subsurface uranium.
Advancing Frontiers in Science - Pacific Northwest National Laboratory
Scientific
Leadership
At the Pacific Northwest National        James K. Fredrickson, Ph.D.                Fellow, American Association for the
Laboratory, our leaders influence                       Laboratory Fellow           Advancement of Science
national and international direction
of scientific discovery.                                Chief Scientist, Biology    Lou Terminello, Ph.D.
                                                         Recognized for                            Chief Scientist,
Jean H. Futrell, Ph.D.                                   pioneering research in                    Fundamental &
              Battelle Fellow                            microbial ecology and                     Computational
              Recognized for             environmental microbiology of geologi-                    Sciences
              pioneering research        cally diverse subsurface environments                    Recognized for leader-
              in mass spectrometry       Leader of the U.S. Department of                         ship of science and
              fundamentals               Energy’s Shewanella Federation             technology program development,
Fellow of the American Chemical                                                     and materials characterization using
                                         Fellow, American Association for the       synchrotron radiation
Society, the American Physical           Advancement of Science
Society, the American Society for                                                   Fellow, American Physical Society
Advancement of Science, and the          Philip Rasch, Ph.D.
World Innovation Foundation                             Laboratory Fellow           John Zachara, Ph.D.
                                                                                                   Laboratory Fellow
Bruce Garrett, Ph.D.                                    Chief Scientist,
                                                        Climate Change                             Chief Scientist,
              Laboratory Fellow
                                                                                                   Biogeochemistry
              Director, Chemical                     Recognized interna-
                                                     tionally for climate                         Recognized for
              & Materials Sciences
                                         modeling and atmospheric chemistry                       research on the
              Division
                                                                                    geochemical interaction of organic,
                 Recognized for          American Chair and Steering                metal, and radionuclide contami-
advances in theoretical physical chem-   Committee, National Science                nants with organic materials, mineral
istry, especially reaction rate theory   Foundation Science and Technology          matter, and subsurface materials
                                         Center for International Global
Fellow, Royal Society of Chemistry,      Atmospheric Chemistry                      E.O. Lawrence Award, 2007
UK; American Physical Society; and
                                         Steering Committee, Community              Fellow, American Association for the
the American Association for the
                                         Climate System Model Program               Advancement of Science
Advancement of Science
                                         and Chair, Atmospheric Model
                                         Working Group
                                                                                    Laboratory Fellows –
Mohammad (Moe) A.
                                                                                    Advancing Fundamental
Khaleel, Ph.D.
                                         Richard D. Smith, Ph.D.                    Science
              Laboratory Fellow
                                                        Battelle Fellow             Donald Baer – surface analysis
              Director,                                                             methods to examine corrosion
                                                        Chief Scientist,
              Computational                                                         processes and the reactive properties
                                                        Proteomics
              Sciences &                                                            of oxide and mineral surfaces
              Mathematics Division                      Internationally recog-
                                                                                    R. Morris Bullock – factors
                                                        nized for advanced
              Recognized for                                                        governing the rates and mechanisms
                                         analytical methods for quantitatively
research in superplasticity of                                                      of metal-hydrogen bond cleavage
                                         probing the entire array of proteins
aluminum alloys and computational
                                         expressed by a cell, tissue, or organism   Scott Chambers – synthesis and prop-
mechanics
                                                                                    erties of novel oxide films and surfaces
                                         Eight R&D 100 Awards for inno-
Fellow, American Society of
                                         vation, 2003 American Chemical             Richard Corley – pharmacokinetic
Mechanical Engineers and the
                                         Society Award for Analytical               modeling to improve health risk
American Association for the
                                         Chemistry, Council of the Human            assessments
Advancement of Science
                                         Proteome Organisation Member
Michel Dupuis – theoretical and            Ruby Leung – regional climate
computational chemistry to the char-       models that couple climate and
acterization of the electronic structure   hydrologic processes in regions with      Pacific Northwest
and reactivity of molecules, solids,       complex orography
                                                                                     National Laboratory’s
and interfaces in chemical processes
                                           Yuehe Lin – nanomaterial-based            science agenda
Jae Edmonds – one of the founders          chemical sensors and biosensors           ff   Achieve a predictive under-
of the field of integrated assessment                                                     standing of multi-cellular
                                           Jun Liu – pioneering research in self-
modeling for climate change                                                               biological systems
                                           assembled nanoscale materials
Paul Ellis – large-molecule char-                                                         Understand energy and
                                           Charles Peden – heterogeneous cata-       ff
acterization techniques using                                                             materials transfer in the
                                           lytic chemistry of metals and oxides
unique magnetic resonance and                                                             subsurface from molecular to
                                           (reaction mechanisms, materials)
mass spectrometry                                                                         ecosystem scales
                                           Karin Rodland – signal transduction
Andy Felmy – measurement and                                                              Develop tools and under-
                                           pathways that regulate proliferation      ff
modeling of the aqueous thermody-                                                         standing required to control
                                           in normal and malignant cells
namics and solid-phase equilibria in                                                      chemical and physical
high ionic strength electrolytes           Gregory K. Schenter – theoretical
                                                                                          processes in complex
                                           chemistry
James Franz – kinetics and theory of                                                      multiphase environments
reactions of organic and organome-         Thomas Squier – calcium homeo-
                                                                                     ff   Create new computational
tallic free radicals                       stasis and transport in biological
                                                                                          capabilities to solve prob-
                                           systems
Jay Grate – interdisciplinary research                                                    lems using extreme-scale
in chemically selective materials,         T.P. Straatsma – advanced modeling             simulation and peta-scale
chemical microsensors, and                 and simulation methods as key scien-           data analytics
analytical fluidics                        tific tools in the computational study
                                                                                     ff   Transform the nation’s ability
                                           of chemical and biological systems
Michael Henderson – physical and                                                          to predict climate change and
chemical properties of complex oxide       Yong Wang – structural and                     its impacts
surface phenomena                          functional relationship of metal
                                                                                     ff   Develop, integrate, and
                                           oxide catalysts
R. César Izaurralde – soil carbon                                                         deploy transformational
sequestration and greenhouse gas           William Weber – radiation-solid inter-         tools in the Environmental
emissions in agriculture                   actions, radiation effects, and defects        Molecular Sciences
                                           and defect processes in ceramics               Laboratory that accel-
Bruce Kay – chemical kinetics and
                                           Steven Wiley – mechanisms of                   erate scientific discovery
molecular dynamics to gain a detailed
                                           cell communication and signaling               and innovation
physical understanding of the micro-
scopic molecular-level interactions        using the epidermal growth factor
                                           receptor system
David L. King – catalysis, fuel
chemistry                                  Sotiris Xantheas – use of ab-initio
                                           electronic structure calculations
Allan Konopka – population and
                                           to elucidate structural and spectral
community ecology of aquatic and
                                           features of intermolecular interac-
soil microorganisms and investiga-
                                           tions in aqueous ionic clusters
tions of microbiological influences
on contaminant fate and transport
David Koppenaal – development of
atomic mass spectrometry for inor-
ganic and isotopic characterization,
and demonstration of new analysis
techniques
About Pacific
           Northwest
National Laboratory
PNNL is one of DOE’s national             ff   prevents and counters acts of         PNNL has approximately 4,250 staff
laboratories, managed by the                   terrorism through applied research    members and a business volume
Department’s Office of Science.                in information analysis, cyber        of $918 million. PNNL operates a
Researchers at PNNL perform work               security, and the non-proliferation   marine research facility in Sequim,
for other DOE offices as well as               of weapons of mass destruction        and has satellite offices in Seattle
government agencies, universities,                                                   and Tacoma, Washington; Portland,
                                          ff   increases U.S. energy capacity
and industry to deliver break-                                                       Oregon; College Park, Maryland;
                                               and reduces dependence on
through science and technology to                                                    and Washington, D.C.
                                               imported oil through research of
meet today’s key national needs.
                                               hydrogen and biomass-based fuels      Battelle has operated PNNL for DOE
Our Laboratory
                                                                                     and its predecessors since 1965.
                                          ff   reduces the effects of energy
ff   provides the facilities, unique
                                               generation and use on the
     scientific equipment, and world-
                                               environment
     renowned scientists/engineers to
     strengthen U.S. scientific founda-
     tions for fundamental research
     and innovation

Scientists at Pacific Northwest
National Laboratory conduct
research in laboratories and in
the field around the world.

                                                                                     For more information, contact
                                                                                     Doug Ray, Ph.D.
                                                                                     Associate Laboratory Director
                                                                                     Fundamental & Computational
                                                                                     Sciences
                                                                                     Pacific Northwest National Laboratory
                                                                                     PO Box 999, K9-80
                                                                                     Richland, WA 99352
                                                                                     509-375-2500
                                                                                     doug.ray@pnl.gov
                                                                                     http://www.pnl.gov/science

                                                                                     Sept. 2009 | PNNL-SA-68037
You can also read