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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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