Faraday Institution Fast Start Multi-Scale Modelling · 2020. 6. 29. · • ^Oxidation states and iconicity. Nature Materials (2018) • "Quantifying structure dependent responses

Faraday Institution Fast Start

Multi-Scale Modelling

PI - Dr Gregory Offer PL– Dr Jacqueline EdgeImperial College London

The team

2 Faraday Institution Fast Start: Multi-scale Modelling

The team

Charles Monroe (Oxford)

David Howey (Oxford)

Saiful Islam (Bath)

Colin Please (Oxford)Jon Chapman

(Oxford)

Giles Richardson (Southampton)

Ben Morgan (Bath)Denis Kramer

(Southampton)

Sam Cooper (Imperial)

Billy Wu (Imperial)

Monica Marinescu (Imperial)

Dhammika Widanalage(WMG)

Emma Kendrick(WMG)

James Marco(WMG)

David Scanlon(UCL)

Paul Shearing (UCL)

Dan Brett (UCL)

Chris-Kriton Skylaris(Southampton)

Harry Hoster(Lancaster)

Dénes Csala(Lancaster)

Gregory Offer (Imperial)

Aron Walsh (Imperial)

Jacqueline Edge(Imperial)


The team(not everyone)


Nicholas Dean(Imperial)

Nina Meddings(Imperial)

Simon O’Kane(Imperial)

Ivan Korotkin(Southampton)

Lili Liuying(Warwick)

Pedro Ascensio(Oxford)

Violeta Gonzalez Perez(Lancaster)

Rana Islam(Bath)

Jorge Varela Barreras(Imperial)

Ferran Brosa Planella(Warwick)

Michael Mercer(Lancaster)

Alana Zulke(Lancaster)

Changhui Chen(Warwick)

Lucy Morgan(Bath)

Robert Timms(Oxford)

Marjan Famili(Southampton)

Chao Peng(Southampton)

Project overview

Faraday Institution Fast Start: Multi-scale Modelling5

Living Review (meta-narrative) Living Textbook

Continuum Framework

Reduced Order & Control

Framework

Modular Molecular Models

Experiments, Parameterisation & Validation, Parameter Estimation

The way the project is organised is changing as we understand what is needed in greater detail.

The importance of cross-cutting activities


• Living review emerged as critical tool• Invested time and effort, the team is

engaging and contributing• Beginning to emerge

• Experiments span all scales• Multiple meetings to plan experiments

when cells arrive• Initial focus on variability,

performance, tests for parameterisation

• Planning long term degradation experiments

Living Review (meta-narrative) Living Textbook

Continuum Framework

Reduced Order & Control

Framework

Modular Molecular Models

Experiments, Parameterisation & Validation, Parameter Estimation

Scope, goals & objectives


• Scope & Goals (Strategy) are the same• Ab initio modelling

• Understand degradation mechanisms

• Calculate parameters for continuum models

• Explore material properties -> industry

• Continuum models• Create common framework

• Add coupled degradation mechanisms, lithium plating for fast charging first

• Cell and pack design studies -> industry

• Lifetime prediction studies -> industry

• Control models• Create reduced order models

• Implement in real-time controllers -> industry

• Objectives (Operations) adapt and change as required• Continuum common modelling

framework

• Interface between atomistic and continuum modelling

• Both becoming key cross cutting activities

Project LeadershipLed by: Jacqueline Edge


• Five cohesive activities:• Common Modelling Framework• Living Review• Coordinated experiments• Coordinated parameterisation• Atomistic-Continuum interface

• Internal workshops on common challenges

• External:• RA visits to international groups• Other multiscale modelling activities (fuel cell,

thermal energy storage, flow batteries…)• Degradation modelling workshop (March)

• Website: http://batterymodel.co.uk

• 10-weekly progress/future from each WP

• Monthly updates with TFI <- reports

• 3-minute videos (internal only)

• Quarterly project meetings

• MS Teams & Slack: shared files; chatting; video conferencing

• Weekly hotline (Mondays @3pm)

• Fortnightly Faraday Club (Mondays @10am)

• Monthly newsletter: highlights; strategy; events & key deadlines; news; opportunities

http://batterymodel.co.uk/

Faraday Institution Fast Start: Multi-scale ModellingPage 9

Recruitment

• All RAs now in place

• Additional staff hired for strategic work:• Dr. Miriam Ferrer Huerta, working with the experimentalists at Lancaster.

• Dr. James Womack, an expert in ONETEP who is advising Marjan.

• Conn O’Rourke (Bath)

• Dr. Alana Aragon Zulke – experimental work (Lancaster)

• Dr. Yi Li (Lancaster)

• Dr. Matthew Kok (UCL)

• But: we are losing some RAs and will need to rehire

Common Modelling FrameworkLed by: Monica Marinescu and Jacqueline Edge


• Requires the inclusion of a new Co-Investigator to supervise a dedicated software engineer with modelling skills.

-> awaiting decision on this

• Next steps:• Add Newman model

• Add more complex solvers, discretisation methods

• Library of material properties

• Database solution for parameters

• Basic framework has been setup in a python/C++ Github repository

• Work has begun in earnest: 1D models added for standard Li and lead-acid

• Each model and submodel is inside an expression tree to decouple the different aspects (model; set_parameters; discretisation; solver)

• Pipeline approach: each aspect alters the expression tree items

The Faraday ‘Journal’ ClubLed by: Michael Mercer and Denis Kramer

• Fortnightly meeting on Mondays to discuss COOL Battery Science

• BlueJeans meeting across institutions (hosted at Southampton)

• Discuss relevant papers in the field

• Different postdoc each fortnight leads discussion and sets scope

• Afterwards: blog entries written, summarising the papers:• Living Review: high level summary of knowledge• Faraday Club blog entries: a form of postdoc peer review

• Focused around research themes, so they don’t get too big. Faraday Club Blog entries(examples based on previous discussions)

Li-ion batteries at low temperature

Martin Bazantkinetic models

Surface behaviour/ SEI formation

Coordinated Experimental PlanLed by: Emma Kendrick & Changhui Chen


• Experimental design for model validation:• Parameterisation set

• Characterisation set

• Measurement techniques: degree of accuracy, define standard condition suites• Environmental conditions

• Charge-discharge conditions

• Drive cycle definitions

• Sample numbers

• First research questions:• Effects of tabbing

• Effects of formation

• Single layer pouch cells:• Dry electrodes are ready

• Electrolyte can be added and cells formed for delivery as needed

• Delivery schedule drawn up for all experimental groups (Lancaster, Imperial, Oxford, Warwick)

• Standardisation of calendering, formation, tabs

• Working with AGM batteries to define a standard research cell

-> Papers produced can be coordinated

Suite of characterisation methods developed on LG M50 cells

UCL supercomputer

Led by: David Scanlon


• UCL Supercomputer cluster, Michael, launched on Wed 31st October

• ~50-60 researchers from MSM and SOLBAT

• £1.6 million; reaches 265 teraflops at peak performance

• Housed at UCL, alongside the EPSRC Hub for Materials and Molecular Modelling (Thomas)

• Separate platform, but shares same architecture and software stack as Thomas.

• First research challenges include the fast-charging of batteries, low temperature operation and thermal management of cells within battery packs

• However, this does not answer all the UK’s computing needs!

Faraday Institution Fast Start: Multi-scale Modelling

Page 14

Workshop on Software Engineering

Led by: Denis Kramer, Jacqueline Edge& Monica Marinescu

• Held in Oxford, 29 Oct- 2 Nov 2018

• First time for RAs to meet eachother and form connections.

• Basic software engineering practices introduced: documentation; good comments; use of Docker, Github; basics of python; Agile methodology.

• Hands-on development of a series of modelling problems, related to continuum models relevant to MSM.

• The aims of the Common Modelling Framework (CMF) were explained.

• Newman model and basic Single Particle Model introduced.

• Led to further meetings and established the core team for CMF .

Atomistic-Continuum Interface

Led by: Ben Morgan and Denis Kramer


• Researchers tend to silo in traditional communities (ab initio/molecular dynamics, continuum…)

• Communities need to support each other across length scales: requires active management.

• RA workshop in Bath, 26-27 February:

• Facilitate cross-community interactions.

• Provide an overview of the tools used on both sides.

• Combination of hands-on exercises and RA-led talks.

• Focus on how to take key properties from atomistic to continuum:• Parameterisation throughout.

• Which tools/models at the atomistic level could be useful/fast/accurate.

• Which experiments are needed to confirm the validity, from atomic to cellular properties.

• How to match up outputs at ab initio level to inputs required for the Newman model.

Living Review

Led by: Dénes Csala, Violeta Gonzalez-Perez


Connect researchers at different modelling scales, while maintaining full attribution and facilitating collaborative publications

We identified the need to:• Simplify the steps to add entries.• Unify collaborative platforms.

Living Review Collaborative tools


Living Review

Led by: Dénes Csala, Violeta Gonzalez-Perez

code in version control

+ ease to create a review open to anyone in the future.

collaborative wiki

Connect researchers at different modelling scales, while maintaining full attribution

and facilitating collaborative publications

figures have code attached

• Information to work towards a common

framework

• Faraday Club: Literature discussion

• Shared bibliography and resources

Living Review


Collaborative wiki Collaborative code repository

Incentives: mini-competitions with prizes

http://multiscalemodelling.pbworks.com/w/page/131694765/MSM collaboration

https://github.com/viogp/msm_live_review

Scientific Progress: Publications


• “Non-equilibrium crystallization pathways of Mn oxides in aqueous solution.” Nature Communications 10, p.573 (Feb2019)

• “Adaptive Observer for Charge-State and Crossover Estimation in Disproportionation RFBs undergoing Self-Discharge.” IEEE American Control Conference (2019)

• “Correlated Polyhedral Rotations in the Absence of Polarons During Electrochemical Insertion of Lithium in ReO3.” ACS Energy Letters 3 (10), p. 2513–2519 (2018)

• “Elucidating Li-ion and proton dynamics in anti-perovskite solid electrolytes.” Energy Env. Sci. 11 (10), p. 2993 (2018)• “Identifiability and parameter estimation of the single particle lithium-ion battery model.” arXiv 1702.02471 (2018)• “Improving optimal control of grid-connected lithium-ion batteries through more accurate battery and degradation

modelling.” J. Power Sources 379 p. 91-102 (2018)• “Battery health prediction under generalized conditions using a Gaussian process transition model.” arXiv 1807.06350

(2018)• “Fluid-enhanced surface diffusion controls intraparticle phase transformations.” Nature Materials , 17, p. 915 (2018)• “Modelling the effects of thermal gradients induced by tab and surface cooling on lithium ion cell performance.” J.

Electrochem. Soc. 165 (13), p. A3169 (2018)• “On uneven currents and the effect of thermal gradients on battery pack performance.” Applied Energy (2018)• “Oxidation states and iconicity.” Nature Materials (2018)• "Quantifying structure dependent responses in Li-ion cells with excess Li spinel cathodes." Phys. Chem. Chem. Phys. 20

p. 21417 (2018)• "Formation of the SEI at Constant Potentials: a Model Study on HOPG." Batteries & Supercaps 1(3) p. 110 (2018)• "Catalysing surface film formation." Nature Catalysis 1 (4) p. 236 (2018)• ”SEI: Can faster formation at lower potentials yield better performance?” Electrochimica Acta 269 p. 331 (2018)

Papers published:• Nature Journals - 4• Applied Energy - 2• Electrochimica Acta - 1• ACS Energy Letters - 1• J. Electrochem. Soc. - 1• Phys. Chem. Chem. Phys. - 1• Batteries & Supercaps - 1• Energy Env. Sci. - 1• J. Power Sources - 1• arXiv - 2• Conference papers - 1

Cell-to-cell variations and thermal gradients• Cell-to-cell variations

cause uneven current distributions

• Significant variation in high power performance vs single cell prediction

• Placement of higher resistance cells can make ~10% difference in power at high C-rate

• Uneven currents lead to uneven degradation

• Direction of thermal gradient can affect lifetime performance

The effect of cell-to-cell variations and thermal gradients on the performance and degradation of

lithium-ion battery packs. X. Liu, W. Ai, M. Naylor-Marlow, Y. Patel and B. Wu. Under review

B1 B2 B3 B4 B5 B6

Pseudo-2D Model for lithium-ion batteries with coupled mechanical effects. W. Ai and B. Wu. In-

preparation

Christensen. Journal of the Electrochemical Society 157.3 (2010): A366-A380.

@WeilongAiContinuum model

Fang et al. (2018)

• Volume expansion during lithiation causes particle stresses which can lead to fracture and accelerated degradation

• Mechanically coupled electrochemical model can predict uneven stresses

• Highest stresses at the electrode-separator interface which experimental results show particle pulverisation

• Coupling with SEI growth

Stress induced cracking

Elucidating Li-ion and Proton Dynamics in Anti-Perovskite

Solid Electrolytes James A. Dawson and M. Saiful Islam

• Li-ion vs. proton transport in Li3-xOHxCl

anti perovskites

• Ab-initio MD and solid-state NMR

Ion Transport in Anti Perovskites

• Fundamental insights: Fast Li-ion diffusion but

long-range proton transport is ruled out

• Strong correlation between Li-ion diffusion and OH-

rotation

• New Li-ion hopping mechanism proposed


single-layerpouch cell

pressure → degradation & performance?


pressure = homogeneous?

Steel compression plates.

Boundary loads: 2MPa

(pressure)


Stress distribution, total displacement (contour lines) and displacement field (arrows) upon 0.66MPa.

Stress distribution, total displacement (contour lines) and displacement field (arrows) upon 1.98 MPa.

homogeneous pressure assumed→ displacement in LIB cell?

Industry Engagement

• Delta Motorsports – ongoing involvement in XP3

• AGM Batteries – weekly calls held with new Project Manager

• JLR – meeting at this review

• Voltaiq – learned about their data server product

• Claytex – Webinar held 12 February on Dymola

• Dassault-Systemes - Excellent collaborative work between Southampton, Imperial and D-S to keep our work aligned with Dymola’s & exptl results

• Altelium Ltd. – new company specialising on battery pack warranty

• Interest from ABB, Polycord, Shell


Innovate UK project partnerships

28

• BAFTA (Battery Advances for Future Transport Applications) - Aston Martin

• WIZer - Williams Advanced Engineering

• UK Niche Vehicle Battery Supply Chain - AGM Batteries

• Pozibot Battery lifetime forecasting for insurance-based warranty –Altelium Ltd.

• MoSESS (Multi-optimal Solutions for Split Energy Storage Systems) -McLaren

• WiCET (Wireless charging for electric taxis) - CENEX

• AMiC (Semi-dynamic infrastructure charging for commercial applications) - A.T. Kearney

• BADGE (Battery Degradation for Grid-Connected EVs) - AVL Powertrain

• EV-elocity (V2G - battery modelling and degradation) - A.T. Kearney

• ABLE (Advance Battery Life Extension ) - M-KOPA

• ATTESTS (Automotive Technology Transfer of Energy Storage Thermal Strategies) – Rolls Royce

• IMPACT (IMproving Power bAttery Cooling Technologies) - Arcola Energy

• THT - Thermal Hazards Technology

• CoRuBa - FACT

• ALICE (Advanced Lithium Ion Capacitors and Electrodes) - Johnson Matthey

• TRENDs (TRanslational ENergy storage Diagnostics) - Imperial

• Mat2Bat (A holistic battery design tool: From materials to packs) -Granta Design

• BATMAN (BAttery Thermal MANagement and Diagnostics for Heavy Duty Applications) - Caterpillar

• Catalysing energy access in Africa through smarter energy storage management – M-KOPA

• AMPLIFII-2(Automated Module-to-Pack Pilot Line for Industrial Innovation) – Delta Motorsport

• Hybrid energy storage systems project - ZapGo

Next steps

• Other Fast starts:• Degradation: workshop planned for March• ReLib: closer engagement through Emma Kendrick• SOLBAT: modelling crossover expected for Y3

• Cross-cutting themes for workshops identified:• Design for safety & recycling• Modelling across all the fast starts (8, after wave 2)• Experimental techniques/coordination

• Future Powertrain Conference, NMM, 27-28 Feb 2019 (Battery & Faraday Sessions)

• Battery Modelling Symposium, Oxford, 18-19 March 2019

• The Battery Show Europe (special workshop session), Stuttgart, 7-9 May 2019

• UKES2019, Newcastle, 3-5 Sept 2019


Documents

Faraday Institution Fast Start Multi-Scale Modelling · 2020. 6. 29. · • ^Oxidation states and iconicity. Nature Materials (2018) • "Quantifying structure dependent responses