| 1. |
- Franco, Alejandro A., et al.
(författare)
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Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?
- 2019
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Ingår i: Chemical Reviews. - : American Chemical Society (ACS). - 0009-2665 .- 1520-6890. ; 119:7, s. 4569-4627
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Tidskriftsartikel (refereegranskat)abstract
- This review addresses concepts, approaches, tools, and outcomes of multiscale modeling used to design and optimize the current and next generation rechargeable battery cells. Different kinds of multiscale models are discussed and demystified with a particular emphasis on methodological aspects. The outcome is compared both to results of other modeling strategies as well as to the vast pool of experimental data available. Finally, the main challenges remaining and future developments are discussed.
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| 2. |
- Johansson, Patrik, 1969, et al.
(författare)
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Polymer Electrolytes (ISPE 2016)
- 2017
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Ingår i: Electrochimica Acta. - : Elsevier BV. - 0013-4686 .- 1873-3859. ; 247, s. 564-568
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)
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| 3. |
- Nilsson, Viktor, 1985, et al.
(författare)
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Critical evaluation of the stability of highly concentrated LiTFSI - Acetonitrile electrolytes vs. graphite, lithium metal and LiFePO4 electrodes
- 2018
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Ingår i: Journal of Power Sources. - : Elsevier BV. - 0378-7753 .- 1873-2755. ; 384, s. 334-341
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Tidskriftsartikel (refereegranskat)abstract
- Highly concentrated LiTFSI - acetonitrile electrolytes have recently been shown to stabilize graphite electrodes in lithium-ion batteries (LIBs) much better than comparable more dilute systems. Here we revisit this system in order to optimise the salt concentration vs. both graphite and lithium metal electrodes with respect to electrochemical stability. However, we observe an instability regardless of concentration, making lithium metal unsuitable as a counter electrode, and this also affects evaluation of e.g. graphite electrodes. While the highly concentrated electrolytes have much improved electrochemical stabilities, their reductive decomposition below ca. 1.2 V vs. Li + /Li° still makes them less practical vs. graphite electrodes, and the oxidative reaction with Al at ca. 4.1 V vs. Li + /Li° makes them problematic for high voltage LIB cells. The former originates in an insufficiently stable solid electrolyte interphase (SEI) dissolving and continuously reforming – causing self-discharge, as observed by paused galvanostatic cycling, while the latter is likely caused by aluminium current collector corrosion. Yet, we show that medium voltage LiFePO 4 positive electrodes can successfully be used as counter and reference electrodes.
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| 4. |
- Zhang, Chao, et al.
(författare)
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2023 Roadmap on molecular modelling of electrochemical energy materials
- 2023
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Ingår i: Journal of Physics. - : Institute of Physics Publishing (IOPP). - 2515-7655. ; 5:4
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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| 5. |
- Åvall, Gustav, 1988, et al.
(författare)
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Sodium-Ion Battery Electrolytes: Modeling and Simulations
- 2018
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Ingår i: Advanced Energy Materials. - : Wiley. - 1614-6840 .- 1614-6832. ; 8:17
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Forskningsöversikt (refereegranskat)abstract
- The authors review the efforts made from a modeling and simulation perspective in order to assist both the fundamental understanding as well as the development of higher performance sodium-ion battery (SIB) electrolytes. Depending on the type of the electrolyte studied, liquid, ionic liquid, polymer, glass, solid-state, etc., the simulation methods applied and the research questions in focus differ, but all contribute to more rational progress. Furthermore, the authors create cases of meta-analysis using literature data. A historical perspective is applied and the focus clearly is on more recent work and novel electrolyte materials. Finally, the authors outline a few prospective areas for where SIB electrolyte simulations can/should be extended for maximum impact in the field.
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