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Yang, Y., Raymand, D. & Brandell, D. (2024). A cost-effective alternative to accelerating rate calorimetry: Analyzing thermal runaways of lithium-ion batteries through thermocouples. Journal of Power Sources, 612, Article ID 234807.
Open this publication in new window or tab >>A cost-effective alternative to accelerating rate calorimetry: Analyzing thermal runaways of lithium-ion batteries through thermocouples
2024 (English)In: Journal of Power Sources, ISSN 0378-7753, E-ISSN 1873-2755, Vol. 612, article id 234807Article in journal (Refereed) Published
Abstract [en]

In order to facilitate safety of heavy-duty batteries, approaches for studying thermal runaway (TR) need to be developed. So far, these have relied on accelerating rate calorimetry as a standard technique. This method, however, is costly, generally has size limitations, and is therefore of limited use for large format batteries. In this study, we examined the TR behavior of battery cells through a thermal propagation test at module level employing 157 Ah battery cells, using simple thermocouples. This constitutes one of the largest prismatic cell format analyzed to date, while the utilization of thermocouples enables a cost-effective method to study its TR. Parameters such as TR onset temperature, maximum temperature, heat release, and trigger time of the cells were comprehensively evaluated and compared, using this method. An onset temperature for TR at around 144 degrees C and a maximum temperature from 757 degrees C to 863 degrees C were observed. Heat release was estimated as 1.59 MJ per battery cell, deviating within similar to 1 % compared to nail penetration tests. Moreover, six distinct stages during TR could be observed, in accordance with literature. This shows that the thermal propagation test using thermocouples is able to align well with other methods such as accelerating rate calorimetry, but is considerably easier to employ.

Place, publisher, year, edition, pages
Elsevier, 2024
Keywords
Li-ion batteries, Battery safety, Thermal runaway propagation, Heat release, Thermocouples
National Category
Other Materials Engineering
Identifiers
urn:nbn:se:uu:diva-534078 (URN)10.1016/j.jpowsour.2024.234807 (DOI)001249290300002 ()
Funder
StandUp
Available from: 2024-07-03 Created: 2024-07-03 Last updated: 2024-07-03Bibliographically approved
Leijon, J., Santos Döhler, J., Hjalmarsson, J., Brandell, D., Castellucci, V. & Boström, C. (2024). An Analysis of Vehicle-to-Grid in Sweden Using MATLAB/Simulink. World Electric Vehicle Journal, 15(4), 153-153
Open this publication in new window or tab >>An Analysis of Vehicle-to-Grid in Sweden Using MATLAB/Simulink
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2024 (English)In: World Electric Vehicle Journal, E-ISSN 2032-6653, Vol. 15, no 4, p. 153-153Article in journal (Refereed) Published
Abstract [en]

With more electric vehicles introduced in society, there is a need for the further implementation of charging infrastructure. Innovation in electromobility may result in new charging and discharging strategies, including concepts such as smart charging and vehicle-to-grid. This article provides an overview of vehicle charging and discharging innovations with a cable connection. A MATLAB/Simulink model is developed to show the difference between an electric vehicle with and without the vehicle-to-grid capabilities for electricity grid prices estimated for Sweden for three different electric vehicle user profiles and four different electric vehicle models. The result includes the state-of-charge values and price estimations for the different vehicles charged with or without a bidirectional power flow to and from the electric grid. The results show that there is a greater difference in state-of-charge values over the day investigated for the electric vehicles with vehicle-to-grid capabilities than for vehicles without vehicle-to-grid capabilities. The results indicate potential economic revenues from using vehicle-to-grid if there is a significant variation in electricity prices during different hours. Therefore, the vehicle owner can potentially receive money from selling electricity to the grid while also supporting the electric grid. The study provides insights into utilizing vehicle-to-grid in society and taking steps towards its implementation.

Place, publisher, year, edition, pages
MDPI, 2024
Keywords
battery ageing, charging, simulation, smart charging; V2G (vehicle-to-grid), electric vehicle, infrastructure, electromobility, MATLAB/Simulink model
National Category
Other Electrical Engineering, Electronic Engineering, Information Engineering
Identifiers
urn:nbn:se:uu:diva-527386 (URN)10.3390/wevj15040153 (DOI)001210473200001 ()
Funder
Swedish Energy Agency, P2022-01305Swedish Energy Agency, P52433-1StandUpSweGRIDS - Swedish Centre for Smart Grids and Energy Storage
Note

This article belongs to the Special Issue EVS36—International Electric Vehicle Symposium and Exhibition (California, USA)

Available from: 2024-04-30 Created: 2024-04-30 Last updated: 2024-07-05Bibliographically approved
Hammadi, S., Kullgren, J., Wolf, M. J., Brandell, D. & Broqvist, P. (2024). Impact of temperature on short-range charge ordering in LiFePO4/FePO4. Physical Review B, 109(14), Article ID 144103.
Open this publication in new window or tab >>Impact of temperature on short-range charge ordering in LiFePO4/FePO4
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2024 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 109, no 14, article id 144103Article in journal (Refereed) Published
Abstract [en]

Energy is stored in a LiFePO4 battery electrode through the intercalation of Li. As Li incorporate into the crystal lattice of Fe⁡(III)⁢PO4, electrons reduce Fe(III) into Fe(II). The interactions of Li and its vacant site (Va) with these localized electrons (holes), so-called polarons, cause phase separation during battery operation. These fundamental interactions are however difficult to quantify using standard electronic structure calculations. In this paper, we utilize DFT+𝑈 with occupation matrix control to compute interaction energies at varying Li-Fe(II) and Va-Fe(III) pair separations. The increased energy with separation warrants the use of an electrostatic description. The DFT+𝑈 data are fitted to a Coulombic potential with two-body corrections and used in a Monte Carlo scheme. The coordination of the species determines their short-range ordering, showing that the Li and Va create chains bridged by their associated polarons which dissociate into dimers at higher temperatures. This dissociation happens at higher temperatures for Va than for Li, indicating a more pronounced clustering behavior during the formation of FePO4. Notably, a significant amount of uncoordinated Li exists at elevated temperatures, challenging the simplified picture of complete Li-Fe(II) pairing.

Place, publisher, year, edition, pages
American Physical Society, 2024
National Category
Condensed Matter Physics Physical Chemistry Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-530449 (URN)10.1103/PhysRevB.109.144103 (DOI)001229771600002 ()
Funder
EU, Horizon 2020, 957189StandUpSwedish Research Council, 2022-06725eSSENCE - An eScience CollaborationNational Academic Infrastructure for Supercomputing in Sweden (NAISS)
Available from: 2024-06-05 Created: 2024-06-05 Last updated: 2024-06-05Bibliographically approved
Andersson, E. K. W., Wu, L.-T., Bertoli, L., Weng, Y.-C., Friesen, D., Elbouazzaoui, K., . . . Hahlin, M. (2024). Initial SEI formation in LiBOB-, LiDFOB- and LiBF4-containing PEO electrolytes. Journal of Materials Chemistry A, 12(15), 9184-9199
Open this publication in new window or tab >>Initial SEI formation in LiBOB-, LiDFOB- and LiBF4-containing PEO electrolytes
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2024 (English)In: Journal of Materials Chemistry A, ISSN 2050-7488, E-ISSN 2050-7496, Vol. 12, no 15, p. 9184-9199Article in journal (Refereed) Published
Abstract [en]

A limiting factor for solid polymer electrolyte (SPE)-based Li-batteries is the functionality of the electrolyte decomposition layer that is spontaneously formed at the Li metal anode. A deeper understanding of this layer will facilitate its improvement. This study investigates three SPEs – polyethylene oxide:lithium tetrafluoroborate (PEO:LiBF4), polyethylene oxide:lithium bis(oxalate)borate (PEO:LiBOB), and polyethylene oxide:lithium difluoro(oxalato)borate (PEO:LiDFOB) – using a combination of electrochemical impedance spectroscopy (EIS), galvanostatic cycling, in situ Li deposition photoelectron spectroscopy (PES), and ab initio molecular dynamics (AIMD) simulations. Through this combination, the cell performance of PEO:LiDFOB can be connected to the initial SPE decomposition at the anode interface. It is found that PEO:LiDFOB had the highest capacity retention, which is correlated to having the least decomposition at the interface. This indicates that the lower SPE decomposition at the interface still creates a more effective decomposition layer, which is capable of preventing further electrolyte decomposition. Moreover, the PES results indicate formation of polyethylene in the SEI in cells based on PEO electrolytes. This is supported by AIMD that shows a polyethylene formation pathway through free-radical polymerization of ethylene.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2024
National Category
Materials Chemistry Physical Chemistry Polymer Technologies
Identifiers
urn:nbn:se:uu:diva-528371 (URN)10.1039/d3ta07175h (DOI)001187317000001 ()38633215 (PubMedID)
Funder
StandUpSwedish Foundation for Strategic Research, 139501338EU, Horizon 2020, 860403EU, Horizon 2020, 772777Swedish Energy Agency, P2021-90225
Available from: 2024-05-21 Created: 2024-05-21 Last updated: 2024-05-21Bibliographically approved
Mathew, A., van Ekeren, W., Andersson, R., Lacey, M., Heiskanen, S. K., Younesi, R. & Brandell, D. (2024). Limitations of polyacrylic acid binders when employed in thick LNMO Li-ion battery electrodes. Journal of the Electrochemical Society, 171(2), Article ID 020531.
Open this publication in new window or tab >>Limitations of polyacrylic acid binders when employed in thick LNMO Li-ion battery electrodes
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2024 (English)In: Journal of the Electrochemical Society, ISSN 0013-4651, E-ISSN 1945-7111, Vol. 171, no 2, article id 020531Article in journal (Refereed) Published
Abstract [en]

Polyacrylic acid (PAA) is here studied as a binder material for LiNi0.5Mn1.5O4 (LNMO) cathodes for lithium-ion batteries. When the LNMO electrodes are fabricated with an active mass loading of similar to 10 mg cm-2 (similar to 1.5 mA h cm-2), poor discharge capacity and short cycle life is obtained in full-cells with graphite electrodes. The electrochemical results with PAA are compared with a commonly used water-based binder, sodium carboxymethyl cellulose (CMC), which shows better electrochemical performance. The main cause for these problems in PAA based cells is identified to be the high internal resistance in the initial cycles, caused by factors such as contact resistance, inhomogeneous binder distribution and poor electrolyte wetting of the active material.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2024
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-498898 (URN)10.1149/1945-7111/ad242b (DOI)001163284700001 ()
Funder
VinnovaEU, Horizon 2020, 875126Swedish Research Council
Available from: 2023-03-20 Created: 2023-03-20 Last updated: 2024-03-05Bibliographically approved
Kozdra, M., Brandell, D., Araujo, C. M. & Mace, A. (2024). The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations. Physical Chemistry, Chemical Physics - PCCP, 26(7), 6216-6227
Open this publication in new window or tab >>The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations
2024 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 26, no 7, p. 6216-6227Article in journal (Refereed) Published
Abstract [en]

Solid-state composite electrolytes have arisen as one of the most promising materials classes for next-generation Li-ion battery technology. These composites mix ceramic and solid-polymer ion conductors with the aim of combining the advantages of each material. The ion-transport mechanisms within such materials, however, remain elusive. This knowledge gap can to a large part be attributed to difficulties in studying processes at the ceramic–polymer interface, which are expected to play a major role in the overall ion transport through the electrolyte. Computational efforts have the potential of providing significant insight into these processes. One of the main challenges to overcome is then to understand how a sufficiently robust model can be constructed in order to provide reliable results. To this end, a series of molecular dynamics simulations are here carried out with a variation of certain structural (surface termination and polymer length) and pair potential (van der Waals parameters and partial charges) models of the Li7La3Zr2O12 (LLZO) poly(ethylene oxide) (PEO) system, in order to test how sensitive the outcome is to each variation. The study shows that the static and dynamic properties of Li-ion are significantly affected by van der Waals parameters as well as the surface terminations, while the thickness of the interfacial region – where the structure–dynamic properties are different as compared to the bulk-like regime – is the same irrespective of the simulation setup.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2024
National Category
Materials Chemistry Physical Chemistry
Identifiers
urn:nbn:se:uu:diva-528172 (URN)10.1039/d3cp04617f (DOI)001155316100001 ()38305339 (PubMedID)
Funder
Swedish Energy Agency, 50098-1Swedish Research Council, 2019-05366Swedish Research Council, 2020-05223
Available from: 2024-05-22 Created: 2024-05-22 Last updated: 2024-05-22Bibliographically approved
Willstrand, O., Pushp, M., Ingason, H. & Brandell, D. (2024). Uncertainties in the use of oxygen consumption calorimetry for heat release measurements in lithium-ion battery fires. Fire safety journal, 143, Article ID 104078.
Open this publication in new window or tab >>Uncertainties in the use of oxygen consumption calorimetry for heat release measurements in lithium-ion battery fires
2024 (English)In: Fire safety journal, ISSN 0379-7112, E-ISSN 1873-7226, Vol. 143, article id 104078Article in journal (Refereed) Published
Abstract [en]

Accurate measurement of the heat release from a battery fire is vital for risk management, product development and construction of accurate models. Oxygen consumption calorimetry is the most common method for heat release measurements in experimental fire tests. The strength of the method is that it can be applied to unknown compositions of fuel with sufficient accuracy. Despite that this method is used to estimate heat release from battery fires, the method is subject to discussion. In this work, the method is studied in-depth, and potential errors are structured and quantified. Uncertainties associated with self-generated oxygen and internal heat generation, total gas release from the battery and impact on the heat release calculations, as well as the assumed E-factor (i.e., heat release per unit mass of oxygen consumed), are thoroughly discussed. For a Li-ion battery fire, it is concluded that oxygen consumption calorimetry will exclude internal heat generation and underestimate the total heat released from the external flaming fire by up to 10 %. In addition, high rate of combustion reactions can result in that the measured peak heat release rate is underestimated much more, up to 100 %.

Place, publisher, year, edition, pages
Elsevier, 2024
Keywords
Li-ion battery, Thermal runaway, Heat release rate, Total heat released, Fire tests, Oxygen consumption calorimetry, Carbon dioxide generation calorimetry
National Category
Energy Engineering
Identifiers
urn:nbn:se:uu:diva-528539 (URN)10.1016/j.firesaf.2023.104078 (DOI)001152979300001 ()
Funder
Swedish Energy Agency, 51787-1StandUpVinnova, 2019-00064
Available from: 2024-05-24 Created: 2024-05-24 Last updated: 2024-05-27Bibliographically approved
Zhang, C., Cheng, J., Chen, Y., Chan, M. K. Y., Cai, Q., Carvalho, R. P., . . . Sundararaman, R. (2023). 2023 Roadmap on molecular modelling of electrochemical energy materials. Journal of Physics: Energy, 5(4), Article ID 041501.
Open this publication in new window or tab >>2023 Roadmap on molecular modelling of electrochemical energy materials
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2023 (English)In: Journal of Physics: Energy, E-ISSN 2515-7655, Vol. 5, no 4, article id 041501Article in journal (Refereed) Published
Abstract [en]

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as empowered by machine learning techniques can help us to understand, control and design electrochemical energy materials at atomistic precision. Therefore, this roadmap, which is a collection of authoritative opinions, serves as a gateway for both the experts and the beginners to have a quick overview of the current status and corresponding challenges in molecular modelling of electrochemical energy materials for batteries, supercapacitors, CO2 reduction reaction, and fuel cell applications.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2023
Keywords
electrochemical interfaces, density-functional theory, molecular dynamics simulation, electrochemical energy storage, machine learning, electrocatalysis
National Category
Materials Chemistry Energy Engineering
Research subject
Chemistry with specialization in Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-518005 (URN)10.1088/2515-7655/acfe9b (DOI)001090149100001 ()
Available from: 2023-12-15 Created: 2023-12-15 Last updated: 2024-01-25Bibliographically approved
Vijayakumar, V., Ghosh, M., Asokan, K., Sukumaran, S. B., Kurungot, S., Mindemark, J., . . . Nair, J. R. (2023). 2D Layered Nanomaterials as Fillers in Polymer Composite Electrolytes for Lithium Batteries. Advanced Energy Materials, 13(15), Article ID 2203326.
Open this publication in new window or tab >>2D Layered Nanomaterials as Fillers in Polymer Composite Electrolytes for Lithium Batteries
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2023 (English)In: Advanced Energy Materials, ISSN 1614-6832, E-ISSN 1614-6840, Vol. 13, no 15, article id 2203326Article, review/survey (Refereed) Published
Abstract [en]

Polymer composite electrolytes (PCEs), i.e., materials combining the disciplines of polymer chemistry, inorganic chemistry, and electrochemistry, have received tremendous attention within academia and industry for lithium-based battery applications. While PCEs often comprise 3D micro- or nanoparticles, this review thoroughly summarizes the prospects of 2D layered inorganic, organic, and hybrid nanomaterials as active (ion conductive) or passive (nonion conductive) fillers in PCEs. The synthetic inorganic nanofillers covered here include graphene oxide, boron nitride, transition metal chalcogenides, phosphorene, and MXenes. Furthermore, the use of naturally occurring 2D layered clay minerals, such as layered double hydroxides and silicates, in PCEs is also thoroughly detailed considering their impact on battery cell performance. Despite the dominance of 2D layered inorganic materials, their organic and hybrid counterparts, such as 2D covalent organic frameworks and 2D metal-organic frameworks are also identified as tuneable nanofillers for use in PCE. Hence, this review gives an overview of the plethora of options available for the selective development of both the 2D layered nanofillers and resulting PCEs, which can revolutionize the field of polymer-based solid-state electrolytes and their implementation in lithium and post-lithium batteries.

Place, publisher, year, edition, pages
Wiley-VCH Verlagsgesellschaft, 2023
Keywords
2D materials, clay minerals, covalent organic frameworks, metal-organic frameworks, MXene, polymer composite electrolyte, solid-state batteries
National Category
Materials Chemistry Inorganic Chemistry
Identifiers
urn:nbn:se:uu:diva-513060 (URN)10.1002/aenm.202203326 (DOI)000947031300001 ()
Funder
EU, European Research CouncilStandUp
Available from: 2023-10-16 Created: 2023-10-16 Last updated: 2023-10-16Bibliographically approved
van Ekeren, W., Albuquerque, M., Ek, G., Mogensen, R., Brant, W. R., Costa, L. T., . . . Younesi, R. (2023). A comparative analysis of the influence of hydrofluoroethers as diluents on solvation structure and electrochemical performance in non-flammable electrolytes. Journal of Materials Chemistry A, 11(8), 4111-4125
Open this publication in new window or tab >>A comparative analysis of the influence of hydrofluoroethers as diluents on solvation structure and electrochemical performance in non-flammable electrolytes
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2023 (English)In: Journal of Materials Chemistry A, ISSN 2050-7488, E-ISSN 2050-7496, Vol. 11, no 8, p. 4111-4125Article in journal (Refereed) Published
Abstract [en]

To enhance battery safety, it is of utmost importance to develop non-flammable electrolytes. An emerging concept within this research field is the development of localized highly concentrated electrolytes (LHCEs). This type of liquid electrolyte relies on the concept of highly concentrated electrolytes (HCEs), but possesses lower viscosity, improved conductivity and reduced costs due to the addition of diluent solvents. In this work, two different hydrofluoroethers, i.e., bis(2,2,2-trifluoroethyl) ether (BTFE) and 1,1,2,2-tetrafluoroethyl 2,2,3,3-tetrafluoropropyl ether (TTE), are studied as diluents in a phosphate-based non-flammable liquid electrolyte. These two solvents were added to a highly concentrated electrolyte of 3.0 M lithium bis(fluorosulfonyl)imide (LiFSI) in triethyl phosphate (TEP) whereby the salt concentration was diluted to 1.5 M. The solvation structures of the HCE and LHCE were studied by means of Raman spectroscopy and Nuclear Magnetic Resonance (NMR) spectroscopy, where the latter was shown to be essential to provide more detailed insights. By using molecular dynamics simulations, it was shown that a highly concentrated Li+-TEP solvation sheath is formed, which can be protected by the diluents TTE and BTFE. These simulations have also clarified the energetic interaction between the components in the LHCE, which supports the experimental results from the viscosity and the NMR measurements. By performing non-covalent interaction analysis (NCI) it was possible to show the main contributions of the observed chemical shifts, which indicated that TTE has a stronger effect on the solvation structure than BTFE. Moreover, the electrochemical performances of the electrolytes were evaluated in half-cells (Li|NMC622, Li|graphite), full-cells (NMC622|graphite) and Li metal cells (Li|Cu). Galvanostatic cycling has shown that the TTE based electrolyte performs better in full-cells and Li-metal cells, compared to the BTFE based electrolyte. Operando pressure measurements have indicated that no significant amount of gases is evolved in NMC622|graphite cells using the here presented LHCEs, while a cell with 1.0 M LiFSI in TEP displayed clear formation of gaseous products in the first cycles. The formation of gaseous products is accompanied by solvent co-intercalation, as shown by operando XRD, and quick cell failure. This work provides insights on understanding the solvation structure of LHCEs and highlights the relationship between electrochemical performance and pressure evolution.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2023
National Category
Physical Chemistry Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-501602 (URN)10.1039/d2ta08404j (DOI)000922593400001 ()
Funder
Vinnova, 2018-07152VinnovaSwedish Research Council, 2018-07152Vinnova, 2018-04969Swedish Research Council Formas, 2019-02496Swedish Research Council
Available from: 2023-05-11 Created: 2023-05-11 Last updated: 2023-05-16Bibliographically approved
Projects
Fast ionic transport in ultra-thin polymer electrolytes [2012-03837_VR]; Uppsala UniversityFunktionella material för framtida Li-S batterier med högt energiinnehåll [P42031-1_Energi]; Uppsala UniversityOrganic Battery Days [2016-06896_VR]; Uppsala UniversitySuperlithiation - how to reach extreme capacities in organic electrode materials for energy storage [2018-04506_VR]; Uppsala University
Organisations
Identifiers
ORCID iD: ORCID iD iconorcid.org/0000-0002-8019-2801

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