Advancing Frontiers in Science - Pacific Northwest National Laboratory
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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.
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.
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.
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.
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.
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.
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.
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.
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 MemberMichel 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
techniquesAbout 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
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