BASIC ENERGY SCIENCES Serving the Present, Shaping the Future

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BASIC ENERGY SCIENCES -- Serving the Present,
Shaping the Future
Office of Basic Energy SciencesOffice of
ScienceU.S. Department of Energy
Basic Energy Sciences Update
Dr. Harriet Kung Director, Office of Basic Energy
Sciences (Acting) Office of Science U.S.
Department of Energy 21 February 2008
http//www.sc.doe.gov/bes/
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TODAY BESAC February 21, 2008

• Execution of the FY 2008 budget
• FY 2009 budget request
• Looking Forward Tackling Our Energy Challenges
  in a New Era of Science

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Department of Energy
Office of the Under Secretary for Science Dr.
Raymond L. Orbach Under Secretary for Science
EERE
EM
BES
FE
NE
FY 2008 budget 1.27 B
OE
RW
LM
4
Department of Energy Funding
Red Energy (EERE, NE, FE OE) Blue Office of
Science
5
4
3
Appropriations (in B)
2
1
0
FY2005
FY2006
FY2007
FY2008
Data from DOE CF-30, http//www.mbe.doe.gov/crOrg/
cf30.htm
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The FY 2008 Congressional Budget Appropriations
for Office of Science
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Impacts of FY 2008 Appropriations to BES Programs

• Research
• Over 700 proposals in response to BES initiatives
  in solar energy utilization, hydrogen research,
  advanced nuclear energy systems, and mid-scale
  instrumentation were received. Only 40 awards
  were made in FY 07 the remaining proposals have
  been declined. Approximately 250 new awards were
  anticipated under the BES FY 08 budget request.
• Core research in FY 08 will be approximately flat
  funded with FY 07, resulting in reductions in
  effort due to inflation.
• Facilities Operations
• The operations of the Intense Pulsed Neutron
  Source at Argonne National Laboratory have been
  permanently terminated, and the facility is being
  placed in shut down mode.
• The operations of all remaining BES user
  facilities the synchrotron radiation light
  sources, the neutron scattering facilities, the
  electron beam microcharacterization centers, and
  the nanoscale science research centers are
  flat funded with FY 07, resulting in reduced
  hours of operation reduced service to users,
  possible staff layoffs, and other actions to
  mitigate the funding levels.
• Constructions
• The National Synchrotron Light Source-II at BNL
  is funded at a level that is 33 below the budget
  request.
• The Advanced Light Source User Support Building
  at LBNL is funded at a level 70 below the budget
  request, resulting in more than one year delay
  and several million dollars cost increases
• Major instrumentation fabrication projects for
  the Spallation Neutron Source at ORNL and Linac
  Coherent Light Source at SLAC are funded at a
  level 40 below the respective budget requests.

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Results of FY 2007 Solicitations
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A Retrospective View of A Remarkable
Journey- Defining the Science Directions
Basic Research Needs To Assure A Secure Energy
Future
Current projections estimate that the energy
needs of the world will more than double by the
year 2050. This is coupled with increasing
demands for clean energysources of energy that
do not add to the already high levels of carbon
dioxide and other pollutants in the environment.
These enormous challenges cannot be fully met by
existing technologies, and scientific
breakthroughs will be required to provide
reliable, economic solutions for our future
energy security This seminal workshop report
indentified the broad basic research directions
that will help provide the major scientific
discoveries necessary for major technological
changes in the largest industries in the
worldthose responsible for energy production and
use. The findings of this 2003 report gave
birth to a series of ten follow-on Basic Research
Needs workshops over the next five years, which
together attracted more than 1,500 participants
from universities, industry, and Department of
Energy laboratories. These reports provide
in-depth analyses on how the work of the
scientific community can further our Nations
most challenging energy missions.
BESAC Basic Research Needs to Assure A Secure
Energy Future Report February 2003
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Basic Research Needs Workshops Help Define
Research Directions and Provide the Links to
Societal Needs

• Basic Research Needs for a Secure Energy Future
  (BESAC)
• Basic Research Needs for the Hydrogen Economy
• Basic Research Needs for Solar Energy Utilization
• Basic Research Needs for Superconductivity
• Basic Research Needs for Solid State Lighting
• Basic Research Needs for Advanced Nuclear Energy
  Systems
• Basic Research Needs for the Clean and Efficient
  Combustion of 21st Century Transportation Fuels
• Basic Research Needs for Geosciences
  Facilitating 21st Century Energy Systems
• Basic Research Needs for Electrical Energy
  Storage
• Basic Research Needs for Materials under Extreme
  Environments
• Basic Research Needs for Catalysis for Energy
  Applications

Full reports released since the last BESAC
meeting in 09/07
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Electrical Energy Storage
The projected doubling of world energy
consumption within the next 50 years, coupled
with the growing demand for low- or even
zero-emission sources of energy, has brought
increasing awareness of the need for efficient,
clean, and renewable energy sources. Energy
based on electricity generated from renewable
sources, such as solar or wind, offer enormous
potential for meeting future energy demands.
However, practical use of large scale solar- or
wind-based electrical generation requires
electrical energy storage (EES) systems to level
their cyclic nature. In addition, greatly
improved EES systems are needed to replace
todays hybrid electric vehicles with plug-in
hybrids or all-electric vehicles. The discovery
of novel nanoscale materials with architectures
tailored for specific performance offer
particularly exciting possibilities for the
development of revolutionary three-dimensional
architectures that simultaneously optimize ion
and electron transport and capacity. New
capabilities are also needed to observe the
dynamic composition and structure at an electrode
surface, in real time, during charge transport
and transfer processes. New in situ photon- and
particle-based microscopic, spectroscopic and
scattering techniques with time resolution down
to the femtosecond range and spatial resolution
spanning the atomic and mesoscopic scales are
needed to meet this challenge. Research to
formulate a predictive knowledge of structural
and functional relationships based upon
multiscale integrating theory-based methods at
different time and length scales can effectively
complement experimental efforts to provide
insight into mechanisms, predict trends and
identify new materials.
BES Basic Research Needs for Electrical Energy
Storage Report September 2007
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Catalysis for Energy
As the domestic reserves of petroleum and natural
gas decline, the volumes of imported fuels grow,
and the environmental impacts resulting from
fossil fuel combustion become severe, our nation
must earnestly reassess our future chemical
energy sources. Catalysisthe essential
technology for accelerating and directing
chemical transformationis key to realizing
environmentally friendly, efficient and
economical processes for the conversion of fossil
and renewable or alternative energy feedstocks.
The workshop examined basic research needs to
maximize the potential for new catalytic
discoveries in three specific areas according to
source bio-derived chemicals, heavy
fossil-derived chemicals, and end-product (such
as carbon dioxide and water) reconversion. The
grand challenge identified at the core of all of
these areas was to achieve detailed mechanistic
understanding of catalytic dynamics for complex
heavy molecular mixtures, bio-derived species,
and solid nanostructures and interfaces. Such
understanding would allow scientists to build
effective catalysts with atom-by-atom precision
and convert complex reactants to energy-storing
products with molecular precision. The means to
resolve this challenge is several-fold creating
new and expanding existing fundamental theories
of chemical kinetics that effectively take into
account the dynamics and statistical fluctuations
of structurally complex and diverse feedstocks
creating and advancing instrumentation that
permit real-time high-resolution chemical imaging
of reacting species and catalysts synthesizing
new and more complex catalyst structures that
exploit multifunctionality and versatility in
order to guide reactions through highly selective
pathways.
BES Basic Research Needs in Catalysis for Energy
Applications January 2008
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Materials under Extreme Environments
Materials are recognized as being central to
every energy technology, and future energy
technologies will place increasing demands on
materials performance with respect to extremes in
stress, strain, temperature, pressure, chemical
reactivity, photon or radiation flux, and
electric or magnetic fields. Hence, it is not
surprising that the failure of materials is a
principal bottleneck for developing future energy
technologies. New fundamental research of
materials under extreme conditions will have a
major impact on the development of numerous
integrated technologies that can meet future
requirements for abundant, affordable, and clean
energy. Reaching the intrinsic limit of
materials performance is a key challenge, and
solutions to this challenge require new
understanding regarding the most fundamental
atomic and molecular origins of material failure.
In particular, ultra-high spatial and ultrafast
temporal resolution characterization tools are
needed to observe and follow the initiation and
evolution of atomic-scale to cascading macroscale
damage events. Complementary advanced
computational capabilities to simulate and
predict multiscale damage from atomic to
macroscopic dimensions are also needed. Such new
understanding of damage and failure will underpin
research to discover how atomic and molecular
structures could be manipulated in a predicable
manner to enable development of new materials
having an extraordinary tolerance to function
within an extreme environment without property
degradation, or even with the ability for
self-repair.
BES Basic Research Needs for Materials under
Extreme Environments Report February 2008
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BRN Workshops Address Many Elements Required for
a Decades-to-Century Energy Security Strategy
No-net-carbon Energy Sources
Carbon Management
Distribution/Storage
Carbon Energy Sources
Energy Consumption
Energy Conservation, Energy Efficiency, and
Environmental Stewardship
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Topical Grand Challenges- From the BRN Workshops

• New materials functionalities discovery,
  design, development, and fabrication, especially
  materials that perform well under extreme
  conditions
• Science at the nanoscale, especially
  low-dimensional systems that promise materials
  with new and novel properties
• Methods to control photon, electron, ion, and
  phonon transport in materials for next-generation
  energy technologies
• Structure-function relationships in both living
  and non-living systems
• Designer catalysts
• Interfacial science and designer membranes
• Bio-materials and bio-interfaces, especially at
  the nanoscale where soft matter and hard matter
  can be joined
• New tools for
• Spatial characterization, especially at the
  atomic and nanoscales and especially for in-situ
  studies
• Temporal characterization for studying the time
  evolution of processes
• Theory and computation
• Synthesis, crystal growth

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Directing Matter and Energy A New Era of Science
Together, these workshop reports highlighted the
remarkable scientific journey that has taken
place during the past few decades. The resulting
scientific challenges, which no longer were
discussed in terms of traditional scientific
disciplines, described a new era of science an
era in which materials functionalities are
designed to specifications and chemical
transformations are manipulated at will.

• How do we control materials processes at the
  level of electrons?
• How do we design and perfect atom- and
  energy-efficient syntheses of revolutionary new
  forms of matter with tailored properties?
• How do remarkable properties of matter emerge
  from the complex correlations of atomic or
  electronic constituents and how can we control
  these properties?
• How can we master energy and information on the
  nanoscale to create new technologies with
  capabilities rivaling those of living things?
• How do we characterize and control matter
  awayespecially very far awayfrom equilibrium?
• Addressing these grand challenges is key to
  making the transition from observation to control
  of matter.

BESAC Grand Challenge Subcommittee Report January
2008
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World-Leading Facilities Driving Transformational
Science and U.S. Innovation

• Synchrotron Light Sources help the research
  community extend basic knowledge and advance
  technology development. DOE synchrotron radiation
  light sources epitomize the contributions of our
  Nation's government research facilities, both to
  our understanding of fundamental science and to
  the technological foundations of U.S. industry.
• Advanced Light Source (ALS) at LBNL
• Advanced Photon Source (APS) at ANL
• National Synchrotron Light Source (NSLS) at BNL
• Stanford Synchrotron Radiation Laboratory (SSRL)
  at SLAC
• Neutron Sources provide a unique probe for
  application in many fields of science and
  technology. Virtually everything we know about
  the fundamental structure of magnetic
  materialswhich lie at the heart of todays
  motors and generators, telecommunications, and
  video and audio technologieshas been learned
  through neutron scattering. Among other
  applications are biomolecular structure, polymer
  science, high-temperature superconductivity, the
  structure and dynamics of solids and liquids, and
  the engineering properties of structural
  materials.
• High Flux Isotope Reactor (HFIR) at ORNL
• Manuel Lujan Jr. Neutron Scattering Center
  (LANSCE) at LANL
• Spallation Neutron Source (SNS) at ORNL
• The DOE Nanoscale Science Research Centers
  (NSRCs) are designed to be the Nations premier
  user centers for interdisciplinary research at
  the nanoscale, serving as the basis for a
  national program that encompasses new science,
  new tools, and new computing capabilities. Each
  NSRC is housed in a new laboratory building near
  one or more other DOE scientific user facilities.
• Center for Functional Nanomaterials (CFN) at BNL
• Center for Integrated Nanotechnologies (CINT) at
  SNL and LANL 
• Center for Nanophase Materials Sciences (CNMS) at
  ORNL 
• Center for Nanoscale Materials (CNM) at ANL
• Molecular Foundry (Foundry) at LBNL

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World-Leading Facilities Driving Transformational
Science and U.S. Innovation
- continued -

• Next Generation Tools
• Linac Coherent Light Source a revolutionary
  x-ray free electron laser that will allow probing
  of chemical and biological structures and
  examination of chemical reactions in real time at
  the single molecule level
• National Synchrotron Light Source-II a
  state-of-the-art light source for x-ray imaging,
  capable of nanometer resolution of structures and
  features of individual atoms, molecules, and
  crystals
• Major Items of Equipment
• The instrument project for the Linac Coherent
  Light Source Ultrafast Science Instrumentation
  (LUSI) will be a suite of four x-ray instruments
  for exploiting the unique scientific capability
  of the Linac Coherent Light Source (LCLS). Two
  of these instruments will be optimized for hard
  x-ray studies of ultrafast dynamics at the atomic
  level, addressing basic problems in chemistry and
  materials science. A third instrument will
  concentrate on hard x-ray coherent imaging of
  nano-particles and large biomolecules. The fourth
  instrument will give LCLS the capability of using
  soft x-rays to study magnetic structures and
  surface chemistry.
• Spallation Neutron Source Instrumentation II
  (SING II) is a Major Item of Equipment project to
  install four instruments at the Spallation
  Neutron Source (SNS). The instrument concepts
  for the project were competitively selected using
  a peer review process, and the instruments will
  be installed at the SNS on a phased schedule
  beginning in about FY 2012. The SING II
  instruments are in addition to the five
  instruments to be provided by the SING I MIE.

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The Office of Science FY 2009 Budget Request to
Congress
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BES Budget Requests Appropriations
(in K)
(in K)
FY08 Request
FY08 Approp.
FY07 Request
FY07 Approp.
FY06 Approp.
FY09 Request
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Summary of FY09 BES Budget Increases
SBIR/STTR
Research
Construction
Facilities Ops
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Energy Frontier Research Center Program

• Energy Frontier Research Centers are based on the
  scientific knowledge base of energy-relevant
  research that has been articulated through the
  series of twelve workshop reports, and have the
  following distinguishing attributes
• The research program is at the forefront of one
  or more of the challenges described in the BESAC
  report Directing Matter and Energy Five
  Challenges for Science and the Imagination
  (http//www.sc.doe.gov/bes/reports/files/GC_rpt.pd
  f ).
• The research program addresses one or more of the
  energy challenges described in the ten BES
  workshop reports in the Basic Research Needs
  series (http//www.sc.doe.gov/bes/reports/list.htm
  l).
• The program is balanced and comprehensive, and,
  as needed, supports experimental, theoretical,
  and computational efforts and develops new
  approaches in these areas.
• The program provides opportunities to inspire,
  train, and support leading scientists of the
  future who have an appreciation for the global
  energy challenges of the 21st century.
• The center leadership communicates effectively
  with scientists of all disciplines and promotes
  awareness of the importance of energy science and
  technology.
• There is a comprehensive management plan for a
  world-leading program that encourages high-risk,
  high-reward research.  The Centers management
  plan demonstrates that the whole is substantially
  greater than the sum of the individual parts.

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Energy Frontier Research Center Program
- continued -

• A number of EFRC awards will be initiated in FY
  2009 based on an open competition among academic
  institutions, DOE laboratories, and other
  institutions.  Research activities may be sited
  at universities, at DOE laboratories, or in joint
  university-laboratory collaborations. 
• The EFRC awards are expected to be in the 25
  million range annually for an initial 5-year
  period.  Pending Congressional appropriations, it
  is anticipated that approximately 100 million
  will be available for multiple EFRC awards.
• A Funding Opportunity Announcement (FOA) will be
  issued in FY 2008 to request applications from
  the scientific community for the establishment of
  the initial suite of EFRCs. 
• As the EFRC program matures, it is anticipated
  that EFRC competitions will be held every 2 or 3
  years and that renewal submissions will be openly
  competed with new submissions. 
• Out-year funding is subject to satisfactory
  progress in the research and the availability of
  funding appropriations. 
• While capital investment in instrumentation and
  infrastructure are expected as part of the EFRC
  awards, usage and leverage of existing
  facilities, including the BES user facilities, is
  encouraged. 
• Updates and further information on the FOA will
  be available through a link on the BES home page
  (http//www.sc.doe.gov/bes/). 

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How Nature Works to Materials by Design to
Technologies for the 21st Century
Technology Maturation Deployment
Applied Research
Grand Challenges Discovery
and Use-Inspired Basic Research How nature
works Materials properties and
functionalities by design

• Basic research for fundamental new understanding
  on materials or systems that may revolutionize or
  transform todays energy technologies
• Development of new tools, techniques, and
  facilities, including those for the scattering
  sciences and for advanced modeling and computation

• Basic research, often with the goal of addressing
  showstoppers on real-world applications in the
  energy technologies

• Research with the goal of meeting technical
  milestones, with emphasis on the development,
  performance, cost reduction, and durability of
  materials and components or on efficient
  processes
• Proof of technology concepts

• Scale-up research
• At-scale demonstration
• Cost reduction
• Prototyping
• Manufacturing RD
• Deployment support

• Controlling materials processes at the level of
  quantum behavior of electrons
• Atom- and energy-efficient syntheses of new forms
  of matter with tailored properties
• Emergent properties from complex correlations of
  atomic and electronic constituents
• Man-made nanoscale objects with capabilities
  rivaling those of living things
• Controlling matter very far away from equilibrium

BESAC BES Basic Research Needs Workshops
BESAC Grand Challenges Panel
DOE Technology Office/Industry Roadmaps
BES Energy Frontier Research Centers Tackling
our Energy Challenges in a New Era of Science
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Preliminary Thoughts for FY 2009 BES Core Program
Solicitation

• Pending Congressional appropriation, it is
  anticipated that up to 60 million will be
  available for core research program awards in FY
  09.
• Web announcement will be issued in FY 08 to
  request applications from the scientific
  community as part of the Office of Science
  Financial Assistance Funding Opportunity
  Announcement.
• While no limit is set for each of the awards,
  this funding is primarily aimed at single PI or
  small-group projects with an initial funding of 3
  years.
• Examples of topical areas covered in the
  solicitations include
• mid-scale instrumentation, ultrafast science,
  chemical imaging, emergent behavior
• basic research for electrical energy storage,
  advanced nuclear energy systems, solar energy
  utilization, hydrogen production, storage, and
  use
• other research areas identified in the BESAC and
  BES workshop reports, with an emphasis on
  nanoscale phenomena
• accelerator research and development
• Further updates and information will be available
  through a link on the BES home page
  (http//www.sc.doe.gov/bes/). 

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Next Step Charge to BESAC
Following the completion of the 10 Basic Research
Needs (BRNs) workshop reports by BES in the past
five years and the recent Grand Challenges study
under the auspices of BESAC, BESAC is now charged
to conduct a study to tie together the
aforementioned reports. This study has two
primary goals (1) to assimilate the scientific
research directions that emerged from these
workshop reports into a comprehensive set of
science themes and (2) to identify the new tools
required to accomplish the science. Included in
this should be the consideration of future light
sources with technical characteristics that will
address the science questions posed by these
BESAC and BES studies. This is predicated by the
fact that the coherent interaction between light
and matter lies at the heart of quantum control,
which is one of the central themes of these
reports and defines the new science frontier of
the 21st Century. Furthermore, the development
of the next generation of light sources not only
fulfills the Departments core missions, it is
also part of our unique contribution to the
Nations scientific strength.
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BESAC Membership for the 2008-2009 Term
Chair John Hemminger, U. of California,
Irvine Vice Chair Martin Moskovits, U. of
California, Santa Barbara
Simon Bare, UOP LLC Nora Berrah, Western Michigan
U. Sylvia Ceyer, Massachusetts Inst of Tech. Sue
Clark, Washington State University Peter
Cummings, Vanderbilt University Frank DiSalvo,
Cornell University Mostafa El-Sayed, Georgia
Institute of Tech. George Flynn, Columbia
U. Bruce Gates, University of California,
Davis Laura Greene, U. of Illinois Sharon
Hammes-Schiffer, Penn. State Univ. John
Hemminger, U.of Calif., Irvine Michael Hochella,
Virginia Tech.
Eric Isaacs, Argonne National Lab. Bruce Kay,
Pacific Northwest National Lab. Kate Kirby,
Harvard-Smithsonian Center William McCurdy,
Lawrence Berkeley National Lab. Daniel Morse, U.
of Calif., Santa Barbara Martin Moskovits, U. of
Calif., Santa Barbara Kathryn Nagy, University of
Illinois, Chicago John Richards, California
Institute of Tech. John Spence, Arizona State
University Kathleen Taylor, General Motors
(retired) Douglas Tobias, University of
California, Irvine John Tranquada, Brookhaven
National Lab.
New members indicated in red.
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Simon Bare, UOP LLC
B.Sc. Chemistry, University of Liverpool
(1979) Ph.D. Chemistry, University of Liverpool
(1982) Postdoc, Cornell University
(1979-1982) Postdoc, Lawrence Berkeley National
Laboratory (1982-1984) Dow Chemical Co.
(1985-1995) Senior Research and Development
Associate in Materials Characterization, UOP LLC
(1996-present)
Research Interests Characterization of
heterogeneous catalysis materials with an
emphasis on x-ray based in situ methods to
determine precise molecular structures of the
active phase. Main expertise in x-ray absorption
spectroscopy, x-ray photoemission, and other
surface characterization techniques. Well known
for the application of synchrotron-based methods
to problems of industrial interest.
Uniform Catalytic Site in Sn-ß-Zeolite Determined
Using X-ray Absorption Fine Structure Bare,
Kelly, Sinkler, Low, Modica, and Valencia, J. Am.
Chem. Soc. 127, 12924 (2005).
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Sharon Hammes-Schiffer, Pennsylvania State
University
B.A., Chemistry, Princeton University (1988)
Ph.D., Chemistry, Stanford University (1993)
Postdoctoral research scientist, ATT Bell
Laboratories (1993-1995) Clare Boothe Luce
Assistant Professor, University of Notre Dame
(1995-2000) Shaffer Associate Professor,
Pennsylvania State University (2000-2003)
Professor of Chemistry, Pennsylvania State
University (2003-present) Eberly Professor of
Biotechnology, Pennsylvania State University
(2006-present)
Research Interests Proton and hydride transfer
reactions in enzymes Proton-coupled electron
transfer reactions Development of mixed
quantum/classical molecular dynamics methodology
Development of multistate continuum theory
Development of the nuclear-electronic orbital
(NEO) method
Buffer-Assisted Proton-Coupled Electron Transfer
in a Model Rhenium-Tyrosine Complex Ishikita,
Soudackov, and Hammes-Schiffer, J. Am. Chem. Soc.
129, 11146 (2007)
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Michael F. Hochella, Jr., Virginia Tech
B.S., Geological Sciences, Virginia Tech (1975)
Ph.D., Earth Sciences, Stanford University
(1981) Senior Scientist, Corning, Inc.
(1981-1983) Senior Research Associate, Stanford
University (1983-1989) Associate Professor
(Research), Stanford University
(1989-1992) Associate Professor, Virginia Tech
(1992-1996) Professor, Virginia Tech
(1996-2007) University Distinguished Professor,
Virginia Tech (2007-Present)
Research Interests Elucidating the roles that
nanoscience and mineral surface
geochemistry/biogeochemistry play in major
aspects of Earth sciences, particularly
environmental contamination issues. Applications
range from fundamental issues of how bacteria
communicate with each other and with the abiotic
Earth (e.g. minerals) to figuring out how toxic
heavy metals are carried many hundreds of miles
away from the contaminant source.
TEM of nanoparticles extracted from Washington,
DC tap water. Wigginton, Haus and Hochella,  J.
Environ. Monit. 9, 1306 (2007).
30
Bruce Kay, Pacific Northwest National Laboratory
B.S., Chemistry, University of Illinois, Chicago
(1976) Ph.D., Chemical Physics, University of
Colorado (1982) Member of Technical Staff
Senior Member of Technical Staff, Sandia National
Laboratories, NM (1982-1991) Laboratory Fellow,
Pacific Northwest National Laboratory
(1991-present) Affiliate Professor of Physical
Chemistry, Univ. of Washington (1997-present) Affi
liate Professor of Chemical Engineering, Univ. of
Washington (1998- present)
Research Interests Molecular beam studies of
physicochemical phenomena on the surface and in
the bulk of Amorphous Solid Water (ASW),
Crystalline Ice, Crystalline and Amorphous
Materials. Physisorption and chemisorption on
metal and oxide surfaces related to catalysis.
Synthesis and characterization on nanoporous
materials using molecular beams.
Watching water dissociate on a TiO2
surface Zhang, Bondarchuk, Kay, White, Dohnalek,
J. Phys. Chem. B 110, 21840 (2006)
31
Kathryn Nagy, University of Illinois at Chicago
B. Sc., Geology, University of Delaware
(1977) Sc. M., Geological Sciences, Brown
University (1981) Ph.D., Geology, Texas AM
University (1988) Postdoc, Yale University
(1987-1990) Associate Research Scientist, Yale
University (1990-1991) Senior Research Geologist,
Exxon Production Research Co. (1991-1994) Senior
Member of Technical Staff, Sandia National
Laboratories (1992-1997) Associate Professor of
Geological Sciences, Univ of Colorado
(1997-2002) Faculty Associate, Argonne National
Laboratory (2003-present) Professor, Earth and
Environmental Sciences, Univ of Illinois, Chicago
(2002-present)
Research Interests Mechanisms and rates of
surface-mediated processes such as dissolution,
growth, and sorption, and applying the results to
a wide variety of geological and real-world
problems. Geochemistry of systems that are
ephemeral on a geologic time-scale but are
important at the human time-scale. Geochemical
reactions pertinent to the environmental
interactions of radioactive solutions leaked from
waste tanks at Hanford, WA. Reactions between
natural organic matter and mercury or clay
minerals. Experimental and surface analytical
approaches, AFM, Synchrotron X-ray studies.
Hydration and distribution of ions at the
mica-water interface Park, Fenter, Nagy, and
Sturchio, Phys. Rev. Lett. 97, 016101 (2006).
32
Douglas J. Tobias, UC Irvine
B.S., Chemistry, UC Riverside (1984) Ph.D.,
Chemistry/Biophysics, Carnegie Mellon University
(1991) Postdoc, University of Pennsylvania
(1991-1995) Guest Researcher, Center for Neutron
Research, NIST (1995-1997) Assistant Professor of
Chemistry, UC Riverside (1997 2003) Associate
Professor of Chemistry, UC Riverside
(2003-2005) Professor of Chemistry, UC Riverside
(2005-present)
Research Interests Atomic-scale computer
simulation techniques based on classical and
quantum mechanics to study the structure and
dynamics of biological molecules and biomimetic
materials, and aqueous interfaces with air that
are important in atmospheric chemical processes.
A substantial portion of our work is devoted to
the development, implementation, and optimization
of novel simulation methodology and analysis
tools.
Neutron structure factor for deuterated methanol
calculated using molecular dynamics
simulations Thomas, Tobias, and MacKerell, J. of
Phys. Chem. B 111, 12941 (2007)
33
John Tranquada, Brookhaven National Lab
B.A. Physics, Pomona College (1977) Ph.D.
Physics, University of Washington
(1983) Post-doc, NCSU and Brookhaven National Lab
(1983-1986) Assist./Assoc./Physicist, Brookhaven
National Lab (1986-2000) Group Leader for Neutron
Scattering, BNL (1998-present) Senior Physicist,
Brookhaven National Lab (2000-present)

• Research Interests
• High-temperature superconductivity
• Charge and spin stripes in doped Mott insulators
• Neutron scattering studies of spin and charge
  ordering, magnetic and lattice dynamics
• Collaborative work on magnetization, transport
  properties, optical spectroscopy, synchrotron
  X-ray scattering

Quantum magnetic excitations from stripes in
copper oxide superconductors Tranquada, Woo,
Perring, Goka, Gu, Xu, Fujita, and Yamada, Nature
429, 534 (2009).
34
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