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Quanta to the Continuum: Opportunities for Mesoscale Science. John Sarrao George Crabtree BESAC, July 2012. meso2012.com. The BESAC Charge on Mesoscale Science. Excerpts from Dr. Brinkman’s charge letter of February 14, 2011: . - PowerPoint PPT Presentation
Citation preview
Quanta to the Continuum: Opportunities for Mesoscale
Science
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meso2012.com
John SarraoGeorge Crabtree
BESAC, July 2012
The BESAC Charge on Mesoscale Science
Excerpts from Dr. Brinkman’s charge letter of February 14, 2011:
Report due early Fall 2012
A central theme of these reports is the importance of atomic and molecular scale understanding of how nature works and how this relates to advancing the frontiers of science and innovation. I would now like BESAC to extend this work by addressing the research agenda for mesoscale science, the regime where classical, microscale science and nanoscale science meet. I see two parts to this new study:
1. Identify mesoscale science directions that are most promising for advancing the Department’s energy mission.2. Identify how current and future BES facilities can impact mesoscale science.
This study could prompt a national discussion of mesoscale science at the level heard during the initial formulation of the National Nanotechnology Initiative a decade ago.
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The BESAC Meso Subcommittee
John Hemminger, Irvine, BESAC chairWilliam Barletta, MIT, BESACGordon Brown, Stanford, BESACRoger French, CWRU, BESACLaura Greene, UIUC, BESACBruce Kay, PNNL, BESACMark Ratner, Northwestern, BESACJohn Spence, Arizona, BESACDoug Tobias, Irvine, BESACJohn Tranquada, Brookhaven, BESAC
Paul Alivisatos, LBNLFrank Bates, MinnesotaMarc Kastner, MITJennifer Lewis, UIUCTony Rollett, CMUGary Rubloff, Maryland
John Sarrao, LANL, co-chairGeorge Crabtree, ANL & UIC, BESAC, co-chair
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Plan for this Meeting
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Now: Articulate the message that is embodied in the report
Later this afternoon: Discuss report in detail and gather your feedback*
*we acknowledge some gaps exist now in the report
Tomorrow morning: React to your input and propose a path forward
Goal: Achieve BESAC approval of report, assuming successful completion of the proposed plan
Venues for Community Input: Town Halls and Website
APS Boston Wed Feb 29Marc Kastner and William Barletta (MIT), hosts
ACS San Diego Tues Mar 27John Hemminger, Douglas Tobias (UCI), hosts
MRS San Francisco Mon Apr 9Cynthia Friend, Gordon Brown (Stanford/SLAC)
Don DePaolo, Paul Alivisatos (Berkeley/LBNL), hosts
ACS Webinar Thu April 12John Hemminger, Douglas Tobias (UCI), hosts
Chicago Mon May 14George Crabtree (ANL & UIC), host
WebsiteMeso2012.com
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Of the ~ 1000 people that participated in town halls, webinars, and other outreach activities, more than 100 submitted quad charts to meso2012.com
Opportunity
Meso Challenge
Approach
Impact
Electro-magnetic phenomena can be modeled exactly, with no approximations apart from the discretization “numerical experiments” are thus enabled, dramatically speeding-up the scientific progress.
Numerous large-scale, cheap meso-fabrication techniques have emerged recently, including: nano-imprint, interference lithography, self-assembly.
Meso-scales are exactly compatible with the natural length-scale of the light that is relevant for energy applications: visible and infra-red wavelengths.
Tailoring the meso-structure, one can tailor the laws of physics (as far as light is concerned) almost at will.
Exploring plasmonics, one can “shrink” length-scales of light to even smaller scales, closer to natural length-scales of electronics, thus bridging the gap in the scales between electronics and photonics.
To enable massive adoption in the energy sector, one needs to have the ability to control meso-structure in macro-scopic objects: novel cheap and reliable mass-fabrication methods are needed.
Novel gain materials are needed, compatible with meso-fabrication methods.
Plasmonic losses are large: novel plasmonic materials/approaches are needed.
We create the laws of physics large opportunities to explore novel physics emerge: imagination is the limit.
92% of all primary energy sources are converted into electrical and mechanical energy via thermal processes ability to tailor thermal radiation and/or absorption has numerous applications in the energy sector.
Solar energy is perhaps the most promising clean-energy source: at the heart of its exploration lies the need to control the behavior of light meso-photonics promises a wide range of applications: more efficient photo-voltaics, solar-pumped lasers, solar-thermal systems…
~25% of US electricity consumption is due to lighting: meso-photonics could enable dramaticaly more efficient lighting, in terms of: better LEDs, incadescent sources...
Meso-photonics for energy applications
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Why: the need for innovation, as articulated in Science for Energy Technology
Why now: the insights and tools we’ve gained (and are still gaining) from nanoscience, as articulated in New Science for a Secure and Sustainable Energy Future
What: build on basic science challenges, as articulated in Directing Matter and Energy: Five Challenges for Science and the Imagination
Meso: Background
Meso: Beyond atomic, molecular, and nano
quantum classical
isolatedinteractingcollective
simpleperfect
homogeneouscomplex imperfect
heterogeneous
meso
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bulkSequential catalyzed reactions
atomic
Meso integrates structure, dynamics, and function
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H2
O
O2
H2
OH2
H+
Groundwater dynamics Carbon sequestration
Shale oil and gas
Mesoscale assemblySolar water splitting
Multiple degrees of freedom interact constructively Complexity enables new phenomena and functionalityConsilience of systems and architectures
Biological complexity with inorganic materials
Multiple spatial, temporal and energy scales meetQuantum meets classicalFunctional defects and heterogeneous interfaces
Multi-scale dynamics essential for functionality
At the meso scale, new organizing principles are neededMeso embraces emergent as well as reductionist science
What laws unify top-down and bottom-up assembly?
Meso is an Opportunity Space
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Meso exploits interacting degrees of freedom: Light & Matter
Photonic crystals
Mesoscale structure Controls light:
direction, frequency, phase, coherence and intensity
Impacting energy technologies:Solar electric, solar fuel, light emitting diodes, chemical
energy conversion
A broad new horizon as rich as the laser revolution
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1 µ 5 µ
Surface plasmons
1µ 1µ
Metamaterials
50 nm
Defects and interfaces are functional at the mesoscale
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Decorated functional mesopores
Superconducting pinning landscape
Catalytic reactive surface
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atoms
Moleculesenergy transduction
Lattices1D - 3D
polymers
membranes
solutions
vortices
structural defects superconductorscolloids
Electronicsinsulators - metals
mechanicsphonons
cells chemistry, life
electron-phononresistivity
defectaggregation
fracturecracks
workhardening
zero resistivity
magneticsdomains, hysteresis
locomotionphotosynthesis
meanfree path
Cooper pairs
finite resistivity
sedimentaryrocks
fossil fuels
The hierarchy of architectures, phenomena and functionalities
plastics
20th centuryReductionist science top down to nano/atomic/molecular
21st centuryConstructionist science bottom up nano to mesoNew architectures, phenomena, functionality and
technology
Six priority research directions (PRDs) for mesoscale science have emerged from our study
Mastering Defect Mesostructure and its Evolution
Regulating Coupled Reactions and Pathway-Dependent Chemical Processes
Optimizing Transport and Response Properties by Design and Control of
Mesoscale Structure
Elucidating Non-equilibrium and Many-Body Physics of Electrons
Harnessing Fluctuations, Dynamics and Degradation for Control of Metastable
Mesoscale Systems
Directing Assembly of Hierarchical Functional Materials
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Mastering Defect Mesostructure and its Evolution
Deformation
CrackInitiation
CrackPropagation
Failure
3D CoherentImaging
x-ray tomography
New probes enable imaging of damage initiation and evolution at the mesoscale
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Regulating Coupled Reactions and Pathway-Dependent Chemical Processes
electrons
Li+ ions
solid
-ele
ctro
lyte
-inte
rface
solid
-ele
ctro
lyte
-inte
rface
cathode electrolyte anode
Li ion battery
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CO2 sequestration
Aqueous solution surface
Interfaces control reactivity in the natural and synthetic worlds
Optimizing Transport and Response Properties by Design and Control of Mesoscale Structure
PhenomenaIonization
Ion insertion/extractionElectronic / ionic conduction
Volume expansion/contraction
Degrees of freedomElectronic
IonicChemical
Mechanical
Meso Functionality
Energy storageEnergy delivery
Reversibility on demand
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Elucidating Non-equilibrium and Many-Body Physics of Electrons
~1µ
Making “contact” with many-body electron
states…
and intrinsic inhomogeneity…to be controlled for electronic functionality
reveals dynamic localization
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Harnessing Fluctuations, Dynamics and Degradation for Control of Metastable Mesoscale Systems
Metastability at the mesoscale control of fluctuation spectra impacts lifetime and aging
The opportunity is to emulate nature: smart and self-healing materials for advanced energy
technologies
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many interacting degrees of freedom
Elements of Assemblycompositional
structural functional unit
architectural connectingfunctional units
temporal connectingsequential steps
Directing Assembly of Hierarchical Functional Materials
Integration of disparate materials classes by “top down” and “bottom up” approaches is the underpinning focus of directed mesoscale
assembly
Realizing the meso opportunity requires advances in our ability to observe, characterize, simulate and ultimately control matter.
Synthesis
Characterization
TheorySimulation
Mesoscale Physics, Materials
and Chemistry
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Mastering mesoscale materials and phenomena requires the seamless integration of theory, modeling and simulation with synthesis & characterization
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Opportunities for Mesoscale Tools and Instruments
Synthesis / Assembly - Directed synthesis of
complex inorganic materials
- Multi-step, multi-component assembly processes
- Computational synthesis / assembly
Characterization- In situ, real time dynamic
measurements: 4D materials science- Multi-modal experiments,
e.g. structure + excitation + energy transfer
- Multi-scale energy, time and space
Theory / Simulation - Far from equilibrium
behavior- Heterogeneous/disordered
systems- Dynamic functionality of
composite systems
Cross-cutting Challenges• Co-design/integration of Synthesis Characterization Theory/Simulation
• Directed Multi-step, multi-component assembly processes that scale
• Multi-modal simultaneous and sequential measurementsspanning energy, length & time scales• Predictive theories and simulation of dynamic functionality
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Creating the materials, structures, and architectures that access the benefits of mesoscale phenomena is a key challenge
Computational tools for functionality by design
In situ observation and control of synthesis processes
Directed synthesis to create complex materials and controlled interfaces
Assembly processes and pattering strategies
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3D CoherentImaging
x-ray tomography
New methods to watch multi-d defect evolution & trackingIn situ, in operando measurementsLong duration measurements
Exciting new sources (e.g., LCLS, NSLS-II, SNS) are available, but need to advance optics, detectors, environments, and data handling
Notional 3d, in situ, multi-modal measurement
Simultaneous diffraction,Imaging and spectroscopy
Time-correlated probes of local structure, composition, excitation
Data mining strategies
Computational materials challenges includes experimental validation
Theory and simulation need to connect models across scales AND incorporate emergent phenomena to realize functionality by design
Well-documented and curated community codes is a key gap
nm µm mm m
length scale
time
scal
e
fs
ps
ns
µs
ms
sec
days
years
atomic molecular
nano
meso
macro
DFTMD, MC,
DMFT
Lattice BoltzmannTDGL, DDFT,
Mori-Tanaka, Halpin-Tsai, Lattice Spring, Finite Element
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We lack the needed workforce to fully tap the meso opportunity
New modalities of research necessitate a new generation of mesoscale scientists
Frontier is interdisciplinary, requiring researchers who move across boundaries and interfaces
Need for integrated teams to address large, complex challenges
Foster and grow science of mesoscale synthesis
Complex, multi-modal measurements enhanced partnering with instrument
scientists and large scale facility
Seamless integration of theory and simulation with synthesis and
characterization AND translation to common codes
Future mesoscale scientists will fuel broader manufacturing and innovation workforce
The ability to manufacture at the mesoscale … to yield faster, cheaper, higher performing, and longer lasting products. The realization of biologically inspired complexity and functionality … to transform energy conversion, transmission, and storage. The transformation from top-down design … to bottom-up design … producing next-generation technological innovation.
Perspective
Meso is an opportunity space:mesoscale phenomena, architectures, and interfaces
New capabilities are needed to discover principles and enable solutions:directed assembly, in situ dynamics, and multi-modal function
Success will be transformational:
Meso2012.com
“It is both the magnitude of the challenge in bridging quanta to the continuum and the potential dividend in controlling the mesoscale that have energized the research community and motivated this report.”
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