BESAC Subcommittee: Science Grand Challenges August 3-5, 2006

1. BESAC Subcommittee: Science Grand Challenges August 3-5, 2006 Co-Chairs: Graham Fleming and Mark Ratner

2. 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

3. 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

4. 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

5. 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)

6. What’s Been Done

8. 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.

9. 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

10. Meeting results: A Sampling

11. Meeting results: A Sampling

14. BESAC Subcommittee – Science Grand Challenges After talking with Pat….

15. 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

16. 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

17. 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?

18. 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]

19. 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

20. 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

21. 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

22. 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?

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

24. 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)

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

26. Primary Patterns in Multiparticle Phenomena-Emergent, Strongly Correlated and Complex Systems BESAC Subcommittee – Science Grand Challenges

27. 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

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

29. 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

32. 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

33. 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?

34. 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

35. Are there general principles of non-equilibrium behavior ? Cardinal Principles of Behavior - Science of Matter beyond Equilibrium

36. Do we design materials randomly or rationally? The Basic Architecture of Nature - Directed Assembly, Structure and Behavior of Matter

37. When is the average behavior not good enough? Primary Patterns in Multiparticle Phenomena- Emergent, Strongly Correlated and Complex Systems

38. How do we interrogate and communicate with the unique world of the nanoscale?