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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. Applied Research. Technology Maturation & Deployment.

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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

Applied Research

Technology Maturation

& Deployment

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 R&D

  • 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

Applied Research

Technology Maturation

& Deployment

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 R&D issues

  • Co-development

  • Scale-up research

  • At-scale demonstration

  • Cost reduction

  • Prototyping

  • Manufacturing R&D

  • 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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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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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

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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Cardinal Principles of Behavior –The Science of Matter Beyond Equilibrium

Classical Thermodynamics…

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

f29 bacteriophage packaging motor

Synthetic Nanomotor,

A. Zettl, Berkeley


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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


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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)


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

BESAC Subcommittee – Science Grand Challenges

continued


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

BESAC Subcommittee – Science Grand Challenges


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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. What’s 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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