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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