# Presentation: 603203

## BASIC ENERGY SCIENCES -- Serving the Present, Shaping the Future

***Dr. Harriet Kung***
***Director, Office of Basic Energy Sciences (Acting)***
***Office of Science***
***U.S. Department of Energy***
***21 February 2008***

***Basic Energy Sciences Update***

***Office of Basic Energy Sciences******Office of Science******U.S. Department of Energy***

***http://www.sc.doe.gov/bes/***

## 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***

***TODAY:    BESAC – February 21, 2008 ***

## Department of Energy

**BES    **

**FY 2008 budget**** $1.27 B**

**EERE**

**NE**

**OE**

**EM**

**FE**

**RW**

**Office of the Under Secretary for Science**
**Dr. Raymond L. Orbach**
**Under Secretary for Science**

**LM**

***Department of Energy***

## Department of Energy Funding 

**FY2005**

**FY2006**

**FY2007**

**FY2008**

**0**

**1**

**2**

**3**

**4**

**5**

**Appropriations ****(in $B)**

**Red: Energy (EERE, NE, FE & OE)**
**Blue: Office of Science**

***Department of Energy Funding ***

## The FY 2008 Congressional Budget Appropriations for Office of Science

***The FY 2008 Congressional Budget Appropriations for Office of Science***

## Impacts of FY 2008 Appropriations to BES Programs

- 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.

***Impacts of FY 2008 Appropriations to BES Programs***

## Results of FY 2007 Solicitations

***Results of FY 2007 Solicitations***

## 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” energy—sources 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 world—those 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 Nation’s most challenging energy missions. **

***BESAC Basic Research Needs to Assure A Secure Energy Future Report***
***February 2003***

## 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 21****st**** Century Transportation Fuels**
**Basic Research Needs for Geosciences: Facilitating 21****st**** 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**

## 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 today’s 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***

## 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. *Catalysis—the essential technology for accelerating and directing chemical transformation—is 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***

## 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***

## BRN Workshops Address Many Elements Required for a Decades-to-Century Energy Security Strategy 

**No-net-carbon Energy Sources**

**Carbon Management**

**Distribution/****Storage**

***BRN Workshops Address Many Elements ******Required for a Decades-to-Century Energy Security Strategy ***

**Carbon Energy Sources**

**Energy Conservation, Energy Efficiency, and Environmental Stewardship**

**Energy Consumption**

## Topical Grand Challenges- From the BRN Workshops

**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**

***Topical Grand Challenges- From the BRN Workshops***

## Directing Matter and Energy:  A New Era of Science

**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 away—especially very far away—from equilibrium?  **
**Addressing these grand challenges is key to making the transition from observation to control of matter.  **

***BESAC Grand Challenge Subcommittee Report***
***January 2008***

***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. ***

## 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 materials—which lie at the heart of today’s motors and generators, telecommunications, and video and audio technologies—has 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 Nation’s 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 

**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 materials—which lie at the heart of today’s motors and generators, telecommunications, and video and audio technologies—has 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 Nation’s 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**
**	**

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

## 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.

**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.

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

***- continued -***

## The Office of Science FY 2009 Budget Request to Congress

## BES Budget Requests & Appropriations

|   | FY 2009 Request |
| --- | --- |
| Construction | 145,468 |
| Major Items of Equipment | 34,000 |
| Facility Operations | 719,247 |
| GPP/GPE | 4,948 |
| Research | 629,958 |
| SBIR/STTR | 34,539 |
| TOTAL | 1,568,160 |

**(in $K)**

**(in $K)**

**FY08 **
**Request**

**FY08 **
**Approp.**

**FY07 **
**Request**

**FY07 **
**Approp.**

**FY06 **
**Approp.**

**FY09 **
**Request**

***BES Budget Requests & Appropriations***

## Summary of FY09 BES Budget Increases 

**SBIR/STTR**

**Research**

**Construction**

**Facilities Ops**

## 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://](http://www.sc.doe.gov/bes/reports/files/GC_rpt.pdf)__[www.sc.doe.gov/bes/reports/files/GC_rpt.pdf](http://www.sc.doe.gov/bes/reports/files/GC_rpt.pdf)_ ).
- 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.html).
- 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 Center’s management plan demonstrates that the whole is substantially greater than the sum of the individual parts.

## Energy Frontier Research Center Program 

-  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 $2–5 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/_).

***- continued -***

## How Nature Works ... to ... Materials by Design ... to ... Technologies for the 21st Century

**Basic research for fundamental new understanding on materials or systems that may revolutionize or transform today’s 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 R&D**
**Deployment support**

**Technology Maturation**
** ****& Deployment**

**Applied Research**

**    ****Grand Challenges                    Discovery and Use-Inspired Basic Research ****     *****How nature works******	******       Materials properties and functionalities by design***** **

**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**

***How Nature Works ******...****** to ******...****** Materials by Design ******...****** to ******...****** Technologies for the 21******st****** Century***

**BES Energy Frontier Research Centers**
***Tackling our Energy Challenges in a New Era of Science***

## 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/_).

## 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 Department’s core missions, it is also part of our unique contribution to the Nation’s scientific strength.

## BESAC Membership for the 2008-2009 Term

**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.**

_**Chair**_**:  John Hemminger, U. of California, Irvine**
_**Vice Chair**_**:  Martin Moskovits, U. of California, Santa Barbara**

## 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-****β****-Zeolite Determined Using X-ray Absorption Fine Structure**
-  Bare, Kelly, Sinkler, Low, Modica, and Valencia, *J. Am. Chem. Soc.* **127**, 12924 (2005).

**Notes:**
Picture is from the BNL website – blowup of SAC picture – it’s horrible.  I’ve asked him for another one.  
Extensive connection with NSLS -  currently on the NSLS SAC and member of the spectroscopy proposal study panel at NSLS.  Has served the NSLS UEC in many roles, including chair in 2001-2002.  Also has served on proposal study panel (spectroscopy) for APS.
Image of active site for zeolite catalyst investigated via EXAFS.

## Sharon Hammes-Schiffer, Pennsylvania State University

**B.A., Chemistry, Princeton University (1988) **
**Ph.D., Chemistry, Stanford University  (1993) **
**Postdoctoral research scientist, AT&T 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)

**Notes:**
Very talented, up and coming theorist.  Highly regarded at NSF and has done much service for them.  Will serve on CSGB COV in April.
Picture is the structure of an enzyme – liver alcohol dehydrogenase – that she has been studying.  Yes, this is the enzyme that breaks down alcohol in the human liver.  Below is a description of that work from her website.  On her website she also has some movies of proton and hydride transfer in enzymes.

We have developed a hybrid approach for simulating proton and hydride transfer reactions in enzymes.41,46,48  This hybrid approach includes electronic and nuclear quantum effects, as well as the motion of the entire solvated enzyme.  The methodology provides detailed mechanistic information at the molecular level and allows the calculation of rates and kinetic isotope effects.  This hybrid approach also enables us to investigate the relation between enzyme motion and activity.55

## 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)**

**TEM of nanoparticles extracted from Washington, DC tap water.**
- Wigginton, Haus and Hochella,  *J. Environ. Monit.* **9**, 1306 (2007).

**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.**

**Notes:**
Nick insisted upon putting the TEM image of nanoparticles extracted from DC drinking water! 

## 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)**
**Affiliate 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)

**Notes:**
Long-standing PI in BES chemical physics program at PNNL.  Always well reviewed, with comments like “rewrote the book on fundamentals of physical chemistry.”  Served on DMSE COV in 2003 and CSGB COV in 2005.
Image is one we have used extensively recently – work done by Bruce and the late Mike White (and others) looking at how water dissociates on TiO2 surfaces.  

## 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 A&M 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).

**Notes:**
Image is from a PRL article using resonant anomalous x-ray reflectivity at the APS to probe the mica-water interface.  Look!  A geologist publishing in PRL!!

## 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)

**Notes:**
I don’t have much to add about him...

## 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).

## February 2008

**Physical Biosciences**
- Vacant
- Robert Stack, PNNL

**Photosynthetic Systems**
- Vacant

**Chemical Sciences, Geosciences,**
** ****and Biosciences Division**

**Eric Rohlfing, Director**
- Diane Marceau, Program Analyst
- Michaelene Kyler-King, Program Assistant

**Aravinda Kini, Acting Director**
- Christie Ashton, Program Analyst
- Charnice Waters, Secretary

**Materials Sciences and **
**Engineering Division**

**Scientific User Facilities Division**

**Pedro Montano, Director**
- Linda Cerrone, Program Analyst
- Secretary (Vacant)

**Operations**

**Construction**

**X-ray Scattering**
- Lane Wilson

**Neutron Scattering**
- Lane Wilson
- Vacant

**Electron and Scanning Probe Microscopies**
- Jane Zhu

**Ultrafast Science and Instrumentation**
- Jim Glownia

**Exp. Cond. Mat. Phys.**
- Andrew Schwartz
-  D. Finnemore, Ames
- Vacant

**Theo. Cond. Mat. Phys.**
- Vacant
-     James Davenport, BNL
- Kim Ferris, PNNL

**Physical Behavior **
**of Materials**
- Refik Kortan

**Mechanical Behavior**
**and Radiation  Effects**
- John Vetrano

**Tech. Coordination Program Management**
- John Vetrano

**Materials Chemistry**
- Richard Kelley
- James McBreen, BNL

**Biomolecular Materials**
- Aravinda Kini
- Vacant

**Synthesis and Processing **Tim Fitzsimmons
- Bonnie Gersten
-    Daniel Friedman, NREL

**Exp. Program to Stimulate Competitive Research**
- Tim Fitzsimmons
- Vacant
- Helen Farrell, INL

**Catalysis Science**
- Raul Miranda
- Paul Maupin
- Michael Chen, ANL

**Heavy Element Chemistry**
- Lester Morss
-    Norman Edelstein, LBNL

**Separations and Analysis**
- William Millman
- Larry Rahn, SNL

**Geosciences**
- Nicholas Woodward
-   Patrick Dobson, LBNL

**Solar Photochemistry**
- Mark Spitler

**Atomic, Molecular, and Optical Sciences**
- Jeffrey Krause

**Computational and Theoretical Chemistry**
- Vacant

**Spallation Neutron Source Upgrades**
- Tom Brown

**NSLS II **
- Tom Brown

**TEAM**
- Tom Kiess

**Instrument MIEs **
**(SING, LUSI, etc.)**
- Tom Kiess

**ALS User Support Bldg**
- Tom Brown

**X-ray and Neutron Scattering Facilities**
- Roger Klaffky

**Nanoscience Centers &**
**E-beam Centers**
- Altaf (Tof) Carim

**Accelerator and Detector R&D**
- Vacant

**Facility Coordination, Metrics, Assessment**
- Vacant

**Linac Coherent**
**Light Source**
- Tom Brown

**BES Budget and Planning**
**Robert Astheimer,**** ****Technical Advisor**
**Margie Davis, Budget Analyst**

**BES Operations**
**Richard Burrow, DOE Technical Office Coordination**
**Don Freeburn, DOE and Stakeholder Interactions**
**Ken Rivera, Laboratory Infrastructure/ES&H**
**Karen Talamini, Program Analyst/BESAC**

**February 2008**

- 	Detailee
-      	Detailee, 1/2 time, not at HQ
- 	Detailee, 1/4 time, not at HQ

**Technology Office Coordination**
- Marvin Singer

**Condensed-phase and Interfacial Mol. Sci.**
- Gregory Fiechtner

**Gas-Phase Chemical Physics**
- Vacant
- Larry Rahn