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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
CROSSCUTING
SCIENCE
MATERIAL
S
GENOME
Multivalent Intercalation
Chemical Transformation
Non-Aqueous Redox Flow
Systems
Analysis
and Translation
Cell Design
and
Prototyping
Commercial
Deployment
FROM ATOMS TO ELECTRODES
3
$100/kWh

Transformational goals: 5-5-5
◦ 5 times greater energy density
◦ 1/5 cost
◦ within 5 years
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

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
4
The JCESR Conceptual Pyramid
5-5-5
Transformational Goals
• Library of Fundamental Knowledge
• Two Prototypes: Vehicles and Grid
• New Paradigm for Battery Research
Three Legacies
Multivalent Intercalation
Non-Aqueous Redox Flow
•
Chemical Transformation
Mobility in host structures • Phase transformation
•
Novel redox species
•
Mobility across interfaces
•
Ionic mobility
•
Stable and selective
interfaces
•
Interfacial transport
•
Stable and selective
membranes
and juxtaposition
•
Functional electrolytes
•
Stable and selective
interfaces
Ten Science Challenges
Approach theoretical energy densities at the cell level
One Overarching Technology Challenge
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
Battery Science Challenges
+
ions
Phil Ross
Electrolytes
Formation
Composition
Structure
Cycling dynamics
Degradation Science
Why do components fail after cycling?
Cycling dynamics
outer Helmholtz plane (OHP)
Electrolyte
Electrode
Solid Electrolyte
Interphase
Morphology
Intermediate states
Reversibility
Reaction sites
Catalysis
Bulk
Extent of penetration
Uniformity of penetration
Role of defects
Surface
Intercalation electrodes Chemical reaction
Ionic mobility
electrodes
Solvation
Desolvation
Interactions
Motion
Interface dynamics
Solvated
Ions
Adsorbed
Ion
Yi Cui
Flowable electrodes
Solutions suspensions
Solubility / concentration
Viscosity
Redox couples
Organic species
Organic species
structure
function
relationship
inner Helmholtz plane (IHP)
Nenad Markovic
Characterization and control at atomic and molecular level
What is a Grand Battery Science Challenge?
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
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?
++
++
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?
Priority Research Direction
Title of PRD
Science Grand Challenge Addressed
What unanswered science question will be
addressed?
What new characterization technique will be
developed?
Why is this an important
science/characterization direction?
Characterization Approach
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?
Major Development Challenges
What major experimental/modeling
challenges must be overcome?
What challenges prevent deploying this
technique now?
What are promising routes to overcoming
the challenges?
Potential Impact
How will this PRD advance the frontier of
battery science?
http://www.jcesr.org/workshops/scichar/
Your name, affiliation,
date and email
Images and captions
supporting the PRD (high resolution > 300 dpi)
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
Today
Workshop Agenda
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
4 PM
Breakout sessions (full)
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
http://www.surveymonkey.com/s/P5THB8Y
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
...
Why Now?
Battery Science
Phenomena and Materials
computer
modeling
complex
materials
nanoscale
knowledge
and tools
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
Battery Science: a Mesoscale Drive from the Bottom Up
from atoms to electrodes
ion
s
anodes
solutions
suspensions
cells
life
electrolytes
solid-electrolyte
interphases
sedimentary
rocks
membranes
plastics
polymers
solutions
fracture
cracks
defect
aggregation
colloids
cathodes
solvation
work
hardening
structural
defects
electron-phonon
resistivity
magnetics
domains, hysteresis
chemical
bonds
mean
free path
mechanics
phonons
periodic
lattices
atoms
Ion mobility
vortices
Cooper pairs
superconductivity
electronics
insulators - metals
Hieraarchial mesoscale arlchitectures 
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