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Slide 1 Office of Science (PowerPoint)

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									BESAC Subcommittee:
   Science Grand
    Challenges
  August 3-5, 2006
Co-Chairs:
Graham Fleming and Mark Ratner
                   Relationships Between the Science
                   and the Technology Offices in DOE
                                                                                             Technology Maturation
Discovery Research          Use-inspired Basic Research         Applied Research
                                                                                                 & Deployment


 Basic research for         Basic research for new        Research with the goal           Co-development
  fundamental new             understanding specifically     of meeting technical
  understanding, the          to overcome short-term         targets, with emphasis           Scale-up research
  science grand               showstoppers on real-          on the development,              At-scale
  challenges                  world materials in the DOE     performance, cost                 demonstration
 Development of new          technology programs            reduction, and durability
                                                                                              Cost reduction
  tools, techniques, and                                     of materials and
                                                             components or on                 Prototyping
  facilities, including
  those for advanced                                         efficient processes              Manufacturing R&D
  modeling and                                              Proof of technology              Deployment support
  computation                                                concept


                    Office of Science                              Applied Energy Offices
                           BES                                   EERE, NE, FE, TD, EM, RW, …

             Goal: new knowledge / understanding                  Goal: practical targets
             Mandate: open-ended                                  Mandate: restricted to target
             Focus: phenomena                                     Focus: performance
             Metric: knowledge generation                         Metric: milestone achievement


                                                                                                  Courtesy of Pat Dehmer
       Example: Solar-to-Electric Energy Conversion
                                                                                                             Technology Maturation
 Discovery Research             Use-inspired Basic Research                    Applied Research
                                                                                                                 & Deployment
 Low-dimensionality,            New or nanostructured               Technology Milestones:                 Co-development
  quantum confinement,            materials for multiple-junction       Decrease the cost of solar to be     Scale-up research
  and the control of the          solar cells                            competitive with existing sources    At-scale demonstration
  density of states of                                                   of electricity in 10 years
                                 Controlling/extracting energy                                               Cost reduction
  photons, phonons,                                                     Deploy 5-10 GW of photovoltaics
                                  from multiple-exciton                                                       Prototyping
  electrons                                                              (PV) capacity by 2015, to power
                                  generation                             ~2 million homes.
 Defects, disorder, and                                                                                      Manufacturing R&D
                                 Mitigation of non-radiative           Residential: 8-10 ¢/kWhr             Deployment support
  tolerance to same of
                                  recombination in real-world            Commercial: 6-8 ¢/kWhr
  advanced materials                                                     Utility: 5-7 ¢/kWhr (2005 $s)
                                  solar cell materials
 Molecular self assembly                                             Silicon solar cells – single
                                 Synthesis and processing
  and self repair                                                      crystal, multicrystal, ribbon,
                                  science: Thin-film growth,
 Light collection, electric-     templating, strain relaxation,       thin-layer; production
  field concentration in          nucleation and growth                methods; impurities,
  materials, photonic                                                  defects, and degradation
                                 Enhanced coupling of solar
  crystals, “photon                                                   Thin-film solar cells – a-Si,
                                  radiation to absorber materials,
  management”                                                          CuInSe, CdTe, Group III-V
                                  e.g., by periodic dielectric or
 Designer interfaces and         metallodielectric structures         technologies
  thin films                                                          High-efficiency solar cells
                                 “Plastic” solar cells made from
 Theory and modeling             molecular, polymeric, or nano-      Polymeric and dye-
                                  particle-based materials             sensitized solar cells
                                 Dye-sensitized solar cells          Assembly and fabrication
                                                                       R&D issues
                                BES                                                           EERE
                           Our Job -
BESAC Sub-Committee:
Science Grand Challenges




                 To create a set (~ 10) of
                 Grand Challenges that
                 define the Discovery
                 Science Portfolio of Basic
                 Energy Sciences

                 To be the fifth column
                           Our Sub-Committee
BESAC Sub-Committee:
Science Grand Challenges

Co-Chairs
Fleming, Graham (UCB/LBNL)              Moore, Tom (ASU)
Ratner, Mark (Northwestern)             Murray, Cherry (LLNL)
                                        Nocera, Dan (MIT)
Aeppli, Gabe (London Nanotech Center)
                                        Odom, Teri (Northwestern)
Bishop, David (Bell Labs)
                                        Phillips, Julia (Sandia)
Breslow, Ronald (Columbia)
                                        Schultz, Pete (Scripps/GNF)
Bucksbaum, Phil (Stanford/SLAC)
                                        Silbey, Robert (MIT)
Groves, Jay (UCB/LBNL)
                                        Williams, Stan (HP)
Horn, Paul (IBM)
                                        Ye, Jun (U. Colorado/JILA)
Kohn, Walter (UCSB)
Marks, Tobin (Northwestern)             BESAC, Hemminger, John
McEuen, Paul (Cornell/Nanosys)          [ex officio] (UC Irvine)
What’s Been Done
           First Step: Define the Challenges

BESAC Grand Challenges for Future BES Science:
The Big Questions
1) What is/are your Big Question(s)? Please create 1-3 such questions
   and state each in one sentence.

2) What are the issues surrounding your Big Question? Please describe
   in one paragraph (250 words or less) for a non-specialist audience.

3) Please provide a full description of your Big Question and include
   a) its relevance to other fields and b) Its relevance to BES and DOE
  (BES Mission statement is appended)

4) Is there science infrastructure (including workforce issues) that needs
   to be developed to address this Big Question? Please describe.

5) Describe any specialized funding mechanisms that could be useful or
   necessary to address this Big Question.
                         First Meeting

             26-27 June 2006              Berkeley, CA
Attending:                    Agenda:
Phil Bucksbaum, Stanford      Monday, June 26, 2006
                              –Welcome and Charge: Hemminger
Graham Fleming, LBNL          –Background and Process: Fleming/Ratner
John Hemminger, UC Irvine     –Overview of Grand Challenges: Fleming/Ratner
                              –Working Lunch: Review Grand Challenges themes
Tobin Marks, Northwestern
                              –Science Infrastructure and Funding Mechanisms
Cherry Murray, LLNL           –Wrap up and assignments
Dan Nocera, MIT               –Working Dinner: Future Research Programs
Julia Phillips, Sandia
                              Tuesday, June 27, 2006
Mark Ratner, Northwestern     –Review of previous day: Gaps? Anything overlooked?
John Spence, Arizona State    –Consolidation of Challenges
                              –Deliverables and timeline
Stan Williams, HP Palo Alto   –12 noon Adjourn
Meeting results: A Sampling
Meeting results: A Sampling
BESAC Subcommittee –
Science Grand Challenges




                After talking with
                      Pat….
                  Five New Topics

Creating a new language for Electronic Structure -
Real-Time Dynamics of Electrons in Atoms and Molecules

Cardinal Principles of Behavior -
Science of Matter beyond Equilibrium

The Basic Architecture of Nature -
Directed Assembly, Structure and Behavior of Matter

Primary Patterns in Multiparticle Phenomena-
Emergent, Strongly Correlated and Complex Systems

Nanoscale Communication
                                            BESAC Subcommittee –
                                            Science Grand Challenges
            Creating a New Language for Electronic Structure -
          Real-Time Dynamics of Electrons in Atoms and Molecules


1. How and why does the adiabatic separation of electrons and nuclei
   fail utterly?
         - What are the manifestations in photodynamics?
         - Other experimental handles?
2. How do electrons actually move in atoms and in molecules?
       - Reality of arrows – mechanisms of reactions?
       - Correlated or single-particle evolution?
3. How does atomic and molecular matter respond to very short
   (attosecond) and very strong ( terawatt ) excitation?
         - Collective behaviors?
         - Mixed plasmons?
4. Can we control the motions of the interatomic electrons, driving
   processes in a desired direction?

[Specific projects/goals]
                                                       BESAC Subcommittee –
                                                       Science Grand Challenges
                  Creating a New Language for Electronic Structure –
                Real-Time Dynamics of Electrons in Atoms and Molecules

 BESAC Subcommittee –
 Science Grand Challenges


Walter Kohn:                The dynamics of interacting finite mass nuclei and
                            electrons, far outside the Born-Oppenheimer approximation,
                            caused by high energy and high frequency incident
                            radiation and particles.
Mark Ratner:                What are electrons doing in molecules - attosecond imaging
                            for electronic intramolecular dynamics?

Jun Ye:                     Can we coherently control matter – field interactions at ever
                            increasing energy scales?

Bob Silbey:                 Create an ultra-fast, coherent X-
                            Ray Laser User Facility that will
                            support a large number of users.

Cherry Murray:              Can we control transition states
                            in chemical reactions/phase
                            transitions to create novel
                            compounds/materials?
                           Cardinal Principles of Behavior –
                       The Science of Matter Beyond Equilibrium

BESAC Subcommittee –
Science Grand Challenges



1. When is a steady state attained? How do its properties differ from
   equilibrated states?

2. How is structure determined away from equilibrium? Can we
   characterize and understand metastability? Can we design
   metastable structures for specific properties and applications?

3. Are there variational principles, or thermodynamic laws, out of
   equilibrium?

4. Can metastable structures be advantageous in sustainable
   processes?

[Specific projects/goals]
                          Cardinal Principles of Behavior –
                      The Science of Matter Beyond Equilibrium


We need a theory of organization and dynamics of
matter beyond equilibrium
A confluence of factors - including new tools for manipulating nanoscale systems, new
theoretical insights, and the clear need for design rules for the construction of future classical
and quantum machines – make it essential, and for the first time, plausible, to attempt to
develop a thermodynamic formalism of matter beyond equilibrium

Classical Thermodynamics…                      But for small and/or driven systems
                                               (nanotechnology, biology, materials
Errors are small when                          science, photovoltaics, photonics,
applied to steam engines                       quantum computers) errors are significant




                                                 f29 bacteriophage          Synthetic Nanomotor,
                                                 packaging motor            A. Zettl, Berkeley
                  Cardinal Principles of Behavior –
                Science of Matter beyond Equilibrium

       Anticipated Benefits:
One of the key benefits of classical thermodynamics:

       Its ability to generate fundamental design rules for
       macroscopic machines operating near equilibrium.
       E.g.:                    T
                    eideal  1  L
                                TH

Anticipated key benefit of a theory of organization and
dynamics of matter beyond equilibrium:

Fundamental design rules for classical or quantum machines
of arbitrary size and operating arbitrarily far from equilibrium
                 Cardinal Principles of Behavior –
               Science of Matter beyond Equilibrium

        Approach:
Experimentally prepare and                               Invent and test new
characterize nonequilibrium                              thermodynamic
systems                                                  formalisms

Optical tweezers / atom traps /                          Oono & Paniconi,
synthetic nanomachines / biological                      Hatano & Sasa, G.E.
molecular machines…                                      Crooks, et al.



               Find new ways to efficiently simulate
               nonequilibrium processes

               Transition path sampling, slow vs. fast
               growth approaches …


                                                                 BESAC Subcommittee –
                                                                Science Grand Challenges
                      The Basic Architecture of Nature -
             Directed Assembly, Structure and Behavior of Matter

BESAC Subcommittee –
Science Grand Challenges




       1. How does the environment of a system modify
          and control its properties?
            - Simple geometric constraint?
            - Solvation?

       2. Extreme environments (ultrahigh pressure and
          shock waves, extreme radiation, plasmas…)

       3. What are the nature and the limits of self-
          assembly?
                      The Basic Architecture of Nature –
             Directed Assembly, Structure and Behavior of Matter

BESAC Subcommittee –
Science Grand Challenges


Paul Alivisatos:           Can we create complex functional materials that can be fully
                           disassembled and re-assembled?

Graham Fleming:            Can we design and build self-regulating, self-repairing
                           molecular devices?
Tobin Marks:               Can we devise synthetic algorithms for truly robust
                           soft matter?
                                a. Thermally
                                b. Oxidatively
                                c. Radiation (photon, charged particles)
                                d. Optional: self-healing, recyclable by disassembly,
                                     biodegradable
Tom Moore:                 Can key energy-transducing enzymes be coupled efficiently
                           to metallic conductors?

Julia Phillips:            How does nature manage and manipulate energy in
                           electrochemical, mechanical and materials transformations?
             The Basic Architecture of Nature –
    Directed Assembly, Structure and Behavior of Matter


    Models for Repair of PSII—D1 Protein


                                              E. Baena-Gonzalez and E.-M. Aro.
                                              Phil . Trans. R. Soc. Lond. B, 357,
                                              1451-1460 (2002).




Photosystem II—3.5 Å
                D1 = yellow
                D2 = orange

             K. N. Ferreira, T. M. Iverson,
              K. Maghlaoui, J. Barber and
       S. Iwata. Science. In Press. (2004)
                       The Basic Architecture of Nature –
              Directed Assembly, Structure and Behavior of Matter

BESAC Subcommittee –
Science Grand Challenges

 continued

 John Spence:              Can a usefully predictive method be developed for
                           testing and lifetime prediction of fiber composite
                           materials, such as those used in modern aircraft. Can
                           three-dimensional atomic-resolution electron
                           microscopy assist with this goal ?
 Gabrielle Long:           Multiscale experimental characterization

 Mark Ratner:              Can the community develop true multi-scale
                           computations in time and in space?
 Dan Nocera:               Can we design and execute reactions at solid
                           surfaces with the same predictability and control of
                           molecular reactions in solution?
                Primary Patterns in Multiparticle Phenomena-
              Emergent, Strongly Correlated and Complex Systems

BESAC Subcommittee –
Science Grand Challenges



 Ronald Breslow:           Expand chemistry from considering the properties of
                           pure substances to considering the properties of
                           organized multi-molecular interacting systems, as
                           exemplified by the living cell.
 Laura Greene:             Actively enhance our predictive understanding of
                           strongly-correlated electronic materials.

 Julia Phillips:           To what extent can we exploit the “design rules” that
                           Nature uses in building functional organisms (or parts
                           of organisms) to fabricate synthetic multifunctional
                           materials and systems?
 John Spence:              Can we use quantum molecular dynamics to predict
                           thermodynamic pathways at the atomic scale ?
              Nanoscale Communication

Paul McEuen: Can we go the last micron? In other words, can we
             wire up the biological world for energy and information
             transfer?

Jay Groves:   Can we build devices
              that fully integrate
              living and non-living
              components?


Stan Williams: Can we improve the thermodynamic efficiency of
               computing machines by six orders of magnitude or
               more while at the same time substantially
               increasing the computational throughput by three
               or more orders of magnitude?

                                                    BESAC Subcommittee –
                                                    Science Grand Challenges
                 Next Steps
Next Meeting: August 4-5, after BESAC
Discussion: 1. What’s the “shape of the fence”?
                           Next Steps
BESAC Subcommittee –
Science Grand Challenges


 Next Meeting: August 4-5, after BESAC
 Discussion/Actions, cont.

 2. Refine and focus the challenges
 3. Identify and recruit expertise outside sub-committee,
    if needed
 4. Explore mechanisms to engage a broader community
    - Briefings at national meetings
    - Pair open sessions with sub-committee meetings
 5. Establish a timeline
                  Five New Topics

Creating a new language for Electronic Structure -
Real-Time Dynamics of Electrons in Atoms and Molecules

Cardinal Principles of Behavior -
Science of Matter beyond Equilibrium

The Basic Architecture of Nature -
Directed Assembly, Structure and Behavior of Matter

Primary Patterns in Multiparticle Phenomena-
Emergent, Strongly Correlated and Complex Systems

Nanoscale Communication
                                            BESAC Subcommittee –
                                            Science Grand Challenges
1. How do electrons and nuclei move in real time?

2. Are there general principles of
   non-equilibrium behavior?

3. Do we design materials randomly or rationally?

4. When is the average behavior
   not good enough?

5. How do we interrogate and communicate with
   the unique world of the nanoscale?
How do electrons and nuclei
  move in real time ?

 Creating a new language for
 Electronic Structure -
 Real-Time Dynamics of Electrons in
 Atoms and Molecules
Are there general principles of
  non-equilibrium behavior ?

Cardinal Principles of Behavior -
Science of Matter beyond
Equilibrium
 Do we design materials
 randomly or rationally?

The Basic Architecture of Nature -
Directed Assembly, Structure and
Behavior of Matter
   When is the average behavior
    not good enough?

Primary Patterns in Multiparticle Phenomena-
Emergent, Strongly Correlated and
Complex Systems
How do we interrogate and
communicate with
the unique world of the nanoscale?

								
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