BESAC Subcommittee:

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

• Basic research for fundamental new understanding,
  the science grand challenges
• Development of new tools, techniques, and
  facilities, including those for advanced modeling
  and computation

• Basic research for new understanding specifically
  to overcome short-term showstoppers on real-world
  materials in the DOE technology programs

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

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

Office of Science BES
Applied Energy Offices EERE, NE, FE, TD, EM, RW,
Goal new knowledge / understanding Mandate
open-ended Focus phenomena Metric knowledge
generation
Goal practical targets Mandate restricted to
target Focus performance Metric milestone
achievement
Courtesy of Pat Dehmer
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Example Solar-to-Electric Energy Conversion
Technology Maturation Deployment
Applied Research
Discovery Research Use-inspired Basic
Research

• Low-dimensionality, quantum confinement, and the
  control of the density of states of photons,
  phonons, electrons
• Defects, disorder, and tolerance to same of
  advanced materials
• Molecular self assembly and self repair
• Light collection, electric-field concentration in
  materials, photonic crystals, photon management
• Designer interfaces and thin films
• Theory and modeling

• New or nanostructured materials for
  multiple-junction solar cells
• Controlling/extracting energy from
  multiple-exciton generation
• Mitigation of non-radiative recombination in
  real-world solar cell materials
• Synthesis and processing science Thin-film
  growth, templating, strain relaxation, nucleation
  and growth
• Enhanced coupling of solar radiation to absorber
  materials, e.g., by periodic dielectric or
  metallodielectric structures
• Plastic solar cells made from molecular,
  polymeric, or nano-particle-based materials
• Dye-sensitized solar cells

• Technology Milestones
• Decrease the cost of solar to be competitive with
  existing sources of electricity in 10 years
• Deploy 5-10 GW of photovoltaics (PV) capacity by
  2015, to power 2 million homes.
• Residential 8-10 /kWhrCommercial 6-8
  /kWhrUtility 5-7 /kWhr (2005 s)
• Silicon solar cells single crystal,
  multicrystal, ribbon, thin-layer production
  methods impurities, defects, and degradation
• Thin-film solar cells a-Si, CuInSe, CdTe, Group
  III-V technologies
• High-efficiency solar cells
• Polymeric and dye-sensitized solar cells
• Assembly and fabrication RD issues

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

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

• 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.

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First Meeting
26-27 June 2006 Berkeley, CA
Attending Agenda

• Monday, June 26, 2006
• Welcome and Charge Hemminger
• Background and Process Fleming/Ratner
• Overview of Grand Challenges Fleming/Ratner
• Working Lunch Review Grand Challenges themes
• Science Infrastructure and Funding Mechanisms
• Wrap up and assignments
• Working Dinner Future Research Programs
• Tuesday, June 27, 2006
• Review of previous day Gaps? Anything
  overlooked?
• Consolidation of Challenges
• Deliverables and timeline
• 12 noon Adjourn

Phil Bucksbaum, Stanford Graham Fleming,
LBNL John Hemminger, UC Irvine Tobin Marks,
Northwestern Cherry Murray, LLNL Dan Nocera,
MIT Julia Phillips, Sandia Mark Ratner,
Northwestern John Spence, Arizona State Stan
Williams, HP Palo Alto
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Meeting results A Sampling
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Meeting results A Sampling
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BESAC Subcommittee Science Grand Challenges
After talking with Pat.
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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
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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
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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?
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Cardinal Principles of Behavior The Science of
Matter Beyond Equilibrium
BESAC Subcommittee Science Grand Challenges

• When is a steady state attained? How do its
  properties differ from equilibrated states?
• How is structure determined away from
  equilibrium? Can we characterize and understand
  metastability? Can we design metastable
  structures for specific properties and
  applications?
• Are there variational principles, or
  thermodynamic laws, out of equilibrium?
• Can metastable structures be advantageous in
  sustainable processes?
• Specific projects/goals

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Classical Thermodynamics
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
But for small and/or driven systems
(nanotechnology, biology, materials science,
photovoltaics, photonics, quantum computers)
errors are significant
Errors are small when applied to steam engines
Synthetic Nanomotor, A. Zettl, Berkeley
f29 bacteriophage packaging motor
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Anticipated Benefits
Cardinal Principles of Behavior Science of
Matter beyond Equilibrium
One of the key benefits of classical
thermodynamics Its ability to generate
fundamental design rules for macroscopic
machines operating near equilibrium. E.g.
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
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Approach
Cardinal Principles of Behavior Science of
Matter beyond Equilibrium
Invent and test new thermodynamic
formalisms Oono Paniconi, Hatano Sasa, G.E.
Crooks, et al.
Experimentally prepare and characterize
nonequilibrium systems Optical tweezers / atom
traps / synthetic nanomachines / biological
molecular machines
Find new ways to efficiently simulate
nonequilibrium processes Transition path
sampling, slow vs. fast growth approaches
BESAC Subcommittee Science Grand Challenges
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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?
• Extreme environments (ultrahigh pressure and
• shock waves, extreme radiation, plasmas)
• 3. What are the nature and the limits of
  self-assembly?

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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) 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?
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The Basic Architecture of Nature Directed
Assembly, Structure and Behavior of Matter
Models for Repair of PSIID1 Protein
E. Baena-Gonzalez and E.-M. Aro. Phil . Trans.
R. Soc. Lond. B, 357, 1451-1460 (2002).
Photosystem II3.5 Å
D1 yellow D2 orange
K. N. Ferreira, T. M. Iverson, K. Maghlaoui, J.
Barber and S. Iwata. Science. In Press. (2004)
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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?
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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 ?
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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
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Next Steps
Next Meeting August 4-5, after
BESAC Discussion 1. Whats the shape of the
fence?
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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

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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
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• How do electrons and nuclei move in real time?
• 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?

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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
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Are there general principles of
non-equilibrium behavior ?
Cardinal Principles of Behavior - Science of
Matter beyond Equilibrium
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Do we design materials randomly or
rationally?
The Basic Architecture of Nature - Directed
Assembly, Structure and Behavior of Matter
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When is the average behavior not good
enough?
Primary Patterns in Multiparticle
Phenomena- Emergent, Strongly Correlated and
Complex Systems
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How do we interrogate and communicate with the
unique world of the nanoscale?
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