Capturing Battery Thermal Runaway and Venting

Phenomena using Detailed 3D CFD Solutions

Kislaya Srivastava1, Tristan Burton1, Daniel Probst2
1Convergent Science Inc., Northville, MI 48167
2Convergent Science Inc., Madison, WI 53719
Combustion using Detailed chemistry and AMR
• CONVERGE contains the SAGE detailed chemical kinetics solver, parallelized efficiently for fast run-times
• The SAGE detailed chemistry solver is efficient, even with a large mechanism
• Uses local conditions to calculate reaction rates based on principles of chemical kinetics
• Autonomous meshing is well-suited for complex geometries, eliminating user meshing time
• Adaptive mesh refinement (AMR) automatically resolves the flow, diffusion of vent gas, flame front and
thermal runaway front propagation at low computational expense

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Thermal Runaway Propagation and Vent Gas Analysis

CFD Modeling of Battery Thermal Runaway and Vent Gas CFD Modeling of Battery Thermal Runaway Propagation
Ignition Using Detailed Chemistry, using Detailed Chemistry,
Tristan Burton, Kislaya Srivastava et.al,
2020 NASA Aerospace Battery Workshop 2021 NASA Aerospace Battery Workshop

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 Sample Thermal Runaway Mechanisms in CONVERGE
HATCHARD-KIM TR MECHANISM REN TR MECHANISM
• 4 Reactions, LCO battery chemistry • 6 Reactions, NMC battery chemistry
• Kim et al., 2007 • Ren et al., 2018
𝐸𝑎,𝑥
SEI decomposition (sei) 𝜅𝑥 = 𝐴𝑥 ⋅ exp − ⋅ 𝑓𝑥 (𝑐𝑥 ) SEI film decomposition (SEI)
𝐸𝑎,𝑠𝑒𝑖 𝑚𝑠𝑒𝑖 𝑅𝑇 Anode and electrolyte (An-E)
𝑅𝑠𝑒𝑖 (𝑇, 𝑐𝑠𝑒𝑖 ) = 𝐴𝑠𝑒𝑖 exp − 𝑐
𝑅𝑇 𝑠𝑒𝑖 𝑐𝑥 = 1 − න𝜅𝑥 𝑑𝑡 Anode and binder (An-B)
Cathode and anode (Cat-An)
Anode and electrolyte (ne) 𝑛
𝑡𝑠𝑒𝑖 𝐸𝑎,𝑛𝑒 𝑓𝑥 𝑐𝑥 = 𝑐𝑥 𝑥 𝑄𝑥 = 𝑚𝑥 ⋅ Δ𝐻𝑥 ⋅ 𝜅𝑥 Cathode and binder (Cat-B)
𝑚𝑛𝑒,𝑛
𝑅𝑛𝑒 (𝑇, 𝑐𝑒 , 𝑐𝑛𝑒𝑔 , 𝑡𝑠𝑒𝑖 ) = 𝐴𝑛𝑒 exp − 𝑐𝑛𝑒𝑔 exp − Cathode decomposition (Cat)
𝑡𝑠𝑒𝑖,𝑟𝑒𝑓 𝑅𝑇 𝑐𝑆𝐸𝐼 = 1 − න𝜅𝑆𝐸𝐼 𝑑𝑡
Cathode and electrolyte (pe)
𝐸𝑎,𝑝𝑒 𝑐𝐴𝑛−𝐸 = 𝑐𝐶𝑎𝑡−𝐴𝑛 = 1 − න 𝜅𝐴𝑛−𝐸 + 𝜅𝐶𝑎𝑡−𝐴𝑛 𝑑𝑡
𝑅𝑝𝑒 (𝑇, 𝛼, 𝑐𝑒 ) = 𝐴𝑝𝑒 𝛼 𝑚𝑝𝑒,𝑝1 (1 − 𝛼)𝑚𝑝𝑒,𝑝2 exp −
𝑅𝑇
𝛾
Electrolyte decomposition (e) 𝑐𝐴𝑛−𝐵 = 𝑐𝐶𝑎𝑡−𝐵 = 1 − න ⋅𝜅 + 𝜅𝐶𝑎𝑡−𝐵 𝑑𝑡
𝐸𝑎,𝑒 𝑚𝑒 1 + 𝛾 𝐴𝑛−𝐵
𝑅𝑒 (𝑇, 𝑐𝑒 ) = 𝐴𝑒 exp − 𝑐
𝑅𝑇 𝑒 𝑐𝐶𝑎𝑡 = 1 − න𝜅𝐶𝑎𝑡 𝑑𝑡
𝑄𝑔𝑒𝑛 = 𝑄𝑆𝐸𝐼 + 𝑄𝐴𝑛−𝐸 + 𝑄𝐴𝑛−𝐵 + 𝑄𝐶𝑎𝑡−𝐴𝑛 + 𝑄𝐶𝑎𝑡−𝐵 + 𝑄𝑐𝑎𝑡
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 Thermal Runaway using Detailed chemistry and AMR
• Thermal runaway initiated through nail penetration into a prismatic LCO-type battery
• Initial heat release due to short-circuiting specified
• KIM TR mechanism employed for heat release within solid
• Temperature-based adaptive mesh refinement (AMR) to closely track propagation
• Comparison to Zhang et al. (2020)

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Coupling Thermal Runaway and Vent Gas Generation
• Vent gas generation proportional to TR reaction rates

Cell heating rate and gas generation rate based on calorimetry

measurements for an 18650 LCO cell (Ostanek et al., Jhu et al.)
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Option1: Solid-Gas Coupled TR
• TR predictions in solid streams coupled with vent INFLOW conditions in fluid streams
Vent gas flow rate Vent gas temperature Vent species composition
𝑚ሶ 𝑣𝑔 = 𝑓(𝐻𝑅𝑅𝑇𝑅 , 𝑅𝑗 ) 𝑇𝑣𝑔 = 𝑓(𝑇𝐵𝑎𝑡 ) 𝑌𝑖 = 𝑓(𝑐𝑆𝐸𝐼
ሶ , 𝑐𝐴𝑁
ሶ , 𝑐𝐶𝐴𝑇
ሶ , 𝑐𝐸𝐿𝐸
ሶ ,. . . .)

7 Gas INFLOW BC  coupled with → TR mechanism predictions in Solid

Option2: Porous Media Approach (1/2)
• Modelling the battery solid as a gaseous
porous volume
• Based on model presented by Kim et.
Ambient
al., “Modeling cell venting and gas-
phase reactions in 18650 lithium ion
batteries during thermal runaway”
• Model gas pressure within the battery

Porous cell media

porous volume
• Change in porous solid density also
Sourced into
incorporated

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Option2: Porous Media Approach (2/2)
• First venting stage :
• Pressure controlled event for cell cap burst
• Second venting stage :
• Rapid gas generation due to thermal runaway

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 Option3: Lumped Battery Pressure Modeling (1/2)
• Based on model presented by Ostanek et. al., “Simulating Onset and Evolution of Thermal Runaway in Li-
ion Cells using a Coupled Thermal and Venting Model”
• Vent gas mass generation coupled to individual TR reaction rates. Electrolyte vaporization can be included
• Lumped pressure evaluated inside the battery
• Use Option1 type setup to feed mass flow rates calculated as a function of pressure ratio across vent
Calculating pressure inside the battery : Calculating mass flow rate, temperature out of vent:
𝐸𝑞𝑢𝑎𝑡𝑖𝑜𝑛 𝑜𝑓 𝑠𝑡𝑎𝑡𝑒 ∶ 𝐼𝑠𝑒𝑛𝑡𝑟𝑜𝑝𝑖𝑐, 𝑎𝑑𝑖𝑎𝑏𝑎𝑡𝑖𝑐 𝑒𝑞𝑢𝑎𝑡𝑖𝑜𝑛𝑠 𝑓𝑜𝑟 𝑓𝑙𝑜𝑤
𝑚𝑣𝑒𝑛𝑡𝑔𝑎𝑠 𝑅𝑣𝑒𝑛𝑡𝑔𝑎𝑠 𝑇𝑐𝑒𝑙𝑙 𝑡ℎ𝑟𝑜𝑢𝑔ℎ 𝑎 𝑠ℎ𝑎𝑟𝑝 𝑒𝑑𝑔𝑒 𝑜𝑟𝑖𝑓𝑖𝑐𝑒 ∶ 𝑚ሶ 𝑣𝑒𝑛𝑡
𝑃𝑣𝑒𝑛𝑡𝑔𝑎𝑠 =
𝑉ℎ

𝑑𝑚𝑣𝑒𝑛𝑡𝑔𝑎𝑠
= 𝑚ሶ 𝑣𝑒𝑛𝑡 + ෍ 𝑚ሶ 𝑔𝑒𝑛
𝑑𝑡
𝑉ℎ ∶ 𝐻𝑒𝑎𝑑𝑠𝑝𝑎𝑐𝑒 𝑉𝑜𝑙𝑢𝑚𝑒
𝑇𝑐𝑒𝑙𝑙 : 𝑀𝑒𝑎𝑛 𝑡𝑒𝑚𝑝𝑒𝑟𝑎𝑡𝑢𝑟𝑒 𝑜𝑓 𝑏𝑎𝑡𝑡𝑒𝑟𝑦
𝑅𝑗 ∶ 𝑇𝑅 𝑟𝑥𝑛 𝑟𝑎𝑡𝑒 𝑜𝑓 𝑗 𝑡ℎ 𝑟𝑥𝑛 𝑚ሶ 𝑔𝑒𝑛,𝑗 = Δ𝑚𝑗 𝑅𝑗
∆𝑚𝑗 ∶ 𝑀𝑎𝑠𝑠 𝑜𝑓 𝑣𝑒𝑛𝑡 𝑔𝑎𝑠 𝑓𝑟𝑜𝑚 𝑗 𝑡ℎ 𝑟𝑥𝑛
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Option3: Lumped Battery Pressure Modeling (2/2)
Zero-D calculations for cell pressure

Instantaneous calculations for vent

flow rates applied as BC for INFLOW

Results shown are from a

solid-only TR simulation
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Coupled Thermal Runaway and Venting within a Pack

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Selecting suitable Thermal Runaway Mechanisms

A.W. Golubkov et. al., “Thermal-runaway experiments on consumer

Li-ion batteries with metal-oxide and olivin-type cathodes”

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 Experimental Studies on TR Behaviour

Experimental identification of cell-to-cell

variation in thermal runaway of Samsung
18650 LCO batteries

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 Statistical Studies of TR behaviour

Zhang et. al.

(2022)

Randomized Activation Energy (E) value obtained from gaussian distribution of 𝐸𝑎𝑣𝑒 and 𝐸𝑆𝐷
Pre-exponential factor (A) and Reaction enthalpy (H) interpolated from experimental data
A total of 60 design points simulated under ARC conditions

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Statistical Studies of TR behaviour within pack (1/4)

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 Triggered cell

Statistical Studies of TR behaviour within pack (2/4)

31 32 33 34 35 36 37 38 39 40

21 22 23 24 25 26 27 28 29 30

11 12 13 14 15 16 17 18 19 20

1 2 3 4 5 6 7 8 9 10

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*60 cases
 Statistical Studies of TR behaviour within pack (3/4)
Case #1 Case #9

Worst case scenario : All cells modeled with MostRisk parameters

Results in rapid TR propagation across entire battery pack Case #47 Worst Case Scenario

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 Triggered cell

Most Risk cell

Statistical Studies of TR behaviour within pack (4/4)

31 32 33 34 35 36 37 38 39 40 31 32 33 34 35 36 37 38 39 40

21 22 23 24 25 26 27 28 29 30 21 22 23 24 25 26 27 28 29 30

11 12 13 14 15 16 17 18 19 20 11 12 13 14 15 16 17 18 19 20

1 2 3 4 5 6 7 8 9 10 1 2 3 4 5 6 7 8 9 10

Multiple cases showcase TR in Cell9 and some in adjacent cells TR propagation across the entire pack for 40/40 cases

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*40 cases *40 cases
Species Perturbation Studies CPM study for 1% perturbation of all TR species (cyl propagation)

Homogeneous / Uniform Non-Homogeneous / Perturbed

• Modeling propagation in a non-homogenous domain

• Isotropic or Gaussian perturbations can be applied on the initial
spatial distribution of any or all TR species
• Differences arise after initial propagation, as expected
• Concurrent Perturbation Method can be utilized to obtain a
confidence interval
• N parallel runs with different random seed for perturbation
• Cylindrical propagation showed high variability, outliers
• Further investigations needed for complete understanding, esp
on full 3D systems
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Lagrangian Particle Modeling within Battery simulations
Battery fire control Vent gas ignition due to hot ejecta

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Kislaya Srivastava,
Sr. Research Engineer, Convergent Science Inc.
kislaya.srivastava@convergecfd.com
References
• Kim, G.H., Pesaran, A., and Spotnitz, R., “A three-dimensional thermal abuse model for lithium-ion cells,” Journal of Power Sources, 170, 476-
489, 2007.
• Ren, D., Liu, X., Feng, X., Lu, L. Ouyang, M., Li, J., and He, X., “Model-based thermal runaway prediction of lithium-ion batteries from kinetics
analysis of cell components,” Applied Energy, 228, 633-644, 2018.
• Zhang, L., Zhao, P., Xu, M., and Wang, X., “Computational identification of the safety regime of Li-ion battery thermal runaway,” Applied
Energy, 261, 2020.
• Ostanek, J.K., Li, W., Mukherjee, P.P., Crompton, K.R., and Hacker, C., “Simulating onset and evolution of thermal runaway in Li-ion cells using
a coupled thermal and venting model,” Applied Energy, 268, 114972, 2020.
• Jhu, C.Y., Wang, Y.W., Wen, C.Y., Chiang, C.C., and Shu, C.M., "Self-reactive rating of thermal runaway hazards on 18650 lithium-ion batteries,"
Journal of Thermal Analysis and Calorimetry, 106, 159-163, 2011.
• Kim, J., Mallarapu, A., Finegan, D.P., and Santhanagopalan, S., “Modeling cell venting and gas-phase reactions in 18650 lithium ion batteries
during thermal runaway,” Journal of Power Sources, 489, 229496, 2021.
• Golubkov, A.W., Fuchs, D., Wagner, J., Wiltsche, H., Stangl, C., Fauler, G., Voitic, G., Thaler, A., and Hacker, V., “Thermal-runaway experiments
on consumer Li-ion batteries with metal-oxide and olivin-type cathodes,” RSC Advances, 4, 3633-3642, 2014.
• Zhang, L., Yang, S., Liu, L., and Zhao, P., “Cell-to-cell variability in Li-ion battery thermal runaway: Experimental testing, statistical analysis,
and kinetic modeling,” Journal of Energy Storage, 56, 106024, 2022.

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