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1 SciChar Home ScIChar survey Posted: > Workshop Presentations

2 SciChar Workshop Mission Grand Battery Science Challenges Next-generation Characterization Tools Atomic and Molecular Understanding and Control Gordon Conference rules no disclosure of information discussed at SciChar

3 Multivalent Intercalation Chemical Transformation Non-Aqueous Redox Flow EDL CROSSCUTING SCIENCE Systems Analysis and Translation Cell Design and Prototyping Commercial Deployment TECHNO- ECONOMIC MODELING 3 MATERIAL S GENOME FROM ATOMS TO ELECTRODES

4  Transformational goals: 5-5-5 ◦ 5 times greater energy density ◦ 1/5 cost ◦ within 5 years TRANSPORTATION GRID $100/ kWh 400 Wh/kg 400 Wh/L 800 W/kg 800 W/L 1000 cycles 80% DoD C/5 15 yr calendar life EUCAR $100/ kWh 95% round-trip efficiency at C/5 rate 7000 cycles C/5 20 yr calendar life Safety equivalent to a natural gas turbine 4  Legacies ◦ Library of fundamental knowledge  Atomic and molecular understanding of battery phenomena ◦ Pre-commercial prototypes for grid and transportation ◦ New paradigm of battery development  Build the battery from the bottom up  Systems-centric  End-to-end integration

5 Library of Fundamental Knowledge Two Prototypes: Vehicles and Grid New Paradigm for Battery Research Three Legacies 5-5-5 Transformational Goals The JCESR Conceptual Pyramid Chemical Transformation Phase transformation and juxtaposition Functional electrolytes Stable and selective interfaces Non-Aqueous Redox Flow Novel redox species Ionic mobility Interfacial transport Stable and selective membranes Ten Science Challenges Multivalent Intercalation Mobility in host structures Mobility across interfaces Stable and selective interfaces Approach theoretical energy densities at the cell level One Overarching Technology Challenge

6 SciChar Outcomes Identify 5-7 Grand Science Challenges Prepare 5-7 Priority Research Directions Based on quad chart template Grand Challenge Battery Science and Characterization Report Executive Summary Introduction Grand Battery Science Challenges Priority Research Directions Structure Dynamics Interfaces Conclusion Appendices Workshop program Workshop participants PRD drafts due Wed May 23, 2 PM, before departure Report intellectual outline (skeleton report) due June 15 Final draft due June 30 Breakout leaders responsible for hounding writing teams

7 Intercalation electrodes Ionic mobility Extent of penetration Uniformity of penetration Role of defects Solid Electrolyte Interphase Formation Composition Structure Cycling dynamics Chemical reaction electrodes Morphology Intermediate states Reversibility Reaction sites Catalysis Battery Science Challenges Organic species structure function relationship Characterization and control at atomic and molecular level Flowable electrodes Solutions suspensions Solubility / concentration Viscosity Redox couples Organic species Yi Cui ions + Degradation Science Why do components fail after cycling? Cycling dynamics Electrolytes Solvation Desolvation Interactions Motion Interface dynamics Surface outer Helmholtz plane (OHP) inner Helmholtz plane (IHP ) Electrode Solvated Ions Adsorbed Ion Electrolyte Bulk Nenad Markovic Phil Ross

8 A grand challenge is a fundamental problem in battery science or engineering, with broad applications and implications, whose solution would be enabled by the application of next generation characterization tools that could become available in the near future What is a Grand Battery Science Challenge? Example Solvation-Desolvation Dynamics What is the solvation shell structure? How does solvation shell affect mobility and stability? What are the interactions among solvation shells? How does de-solvation at the electrode interface control SEI, intercalation and chemical reaction? ++

9 Guidelines for Priority Research Directions Next generation characterization tools Address a Grand Battery Science Challenge In situ Time resolved Multi-modal May be multi-institutional What do I want to measure that I cannot measure?

10 Science Grand Challenge Addressed Characterization Approach Major Development Challenges Potential Impact Priority Research Direction Title of PRD Your name, affiliation, date and email What unanswered science question will be addressed? What new characterization technique will be developed? Why is this an important science/characterization direction? What features of x-rays, neutrons, electron microscopy and/or NMR will be employed? What is the “big idea” of this approach? How does this approach differ from existing ones? What new characterization outcomes will be achieved? Is this approach In situ? Time resolved? Multi-modal? What major experimental/modeling challenges must be overcome? What challenges prevent deploying this technique now? What are promising routes to overcoming the challenges? How will this PRD advance the frontier of battery science?

11 Images and captions supporting the PRD (high resolution > 300 dpi)

12 Priority Research Direction Format (mirrors template) Title Three sentence summary Grand Science Challenge Characterization Approach Development Challenges Potential Impact High resolution images 3-5 pages Draft due 2 PM Wed May 23

13 Workshop Agenda Today Plenary Talks grand science challenges state of the art characterization tools and challenges Working Lunch/Poster Session 5:00 – 5:45 PM Breakout sessions (brief) Structure Nigel Browning (PNNL), Karena Chapman (ANL), Tony Burrell (ANL) Dynamics Mike Simonson (ORNL), Karl Mueller (PNNL), Kevin Zavadil (SNL) Interfaces Paul Fenter (ANL), Jordi Cabana (LBNL) 5:45 PM Breakout chairs - coordination Tomorrow 9 AM Breakout sessions (full) 4 PM Plenary report of Breakout sessions use Priority Research Direction template 5 PM Wrap up 5:20 PM Breakout Chairs meeting Wed 9 AM – 2 PM Writing Teams Draft Priority Research Directions Please take the SciChar survey – we want to know what you think

14 Follow up to Workshop and Report Organize sessions on PRDs at professional society meetings ACS, ECS, MRS, APS,... Working groups collaborate on implementing Priority Research Directions...

15 Why Now? nanoscale knowledge and tools computer modeling complex materials Battery Science Phenomena and Materials A solid foundation in nanoscale science Space and time resolution for observation at atomic and molecular level Next steps: in situ, time resolved, multi-modal measurements Computer modeling of nano- and mesoscale phenomena within reach Emerging control of complex materials Complexity = functionality

16 Battery Science: a Mesoscale Drive from the Bottom Up from atoms to electrodes atoms chemical bonds periodic lattices polymers membranes structural defects superconductivity colloids electronics insulators - metals mechanics phonons cells life electron-phonon resistivity defect aggregation fracture cracks work hardening magnetics domains, hysteresis mean free path vortices Cooper pairs Ion mobility sedimentary rocks solutions suspensions plastics Hieraarchial mesoscale arlchitectures  Reductionist Constructionist solutions anodes cathodes solid-electrolyte interphases electrolytes solvation ion s +

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