| 1. |
- Amici, Julia, et al.
(författare)
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A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030
- 2022
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Ingår i: Advanced Energy Materials. - : John Wiley & Sons. - 1614-6832 .- 1614-6840. ; 12:17
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Forskningsöversikt (refereegranskat)abstract
- This roadmap presents the transformational research ideas proposed by "BATTERY 2030+," the European large-scale research initiative for future battery chemistries. A "chemistry-neutral" roadmap to advance battery research, particularly at low technology readiness levels, is outlined, with a time horizon of more than ten years. The roadmap is centered around six themes: 1) accelerated materials discovery platform, 2) battery interface genome, with the integration of smart functionalities such as 3) sensing and 4) self-healing processes. Beyond chemistry related aspects also include crosscutting research regarding 5) manufacturability and 6) recyclability. This roadmap should be seen as an enabling complement to the global battery roadmaps which focus on expected ultrahigh battery performance, especially for the future of transport. Batteries are used in many applications and are considered to be one technology necessary to reach the climate goals. Currently the market is dominated by lithium-ion batteries, which perform well, but despite new generations coming in the near future, they will soon approach their performance limits. Without major breakthroughs, battery performance and production requirements will not be sufficient to enable the building of a climate-neutral society. Through this "chemistry neutral" approach a generic toolbox transforming the way batteries are developed, designed and manufactured, will be created.
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| 2. |
- Boyle, Peter, et al.
(författare)
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Isospin-breaking corrections to light leptonic decays in lattice QCD+QED at the physical point
- 2023
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Ingår i: The 39th International Symposium on Lattice Field Theory (LATTICE2022). - Trieste, Italy : Sissa Medialab. - 1824-8039. ; 430
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Konferensbidrag (refereegranskat)abstract
- We report on the physical-point RBC/UKQCD calculation of the leading isospin-breaking corrections to light-meson leptonic decays. This is highly relevant for future precision tests in the flavour physics sector, in particular the first-row unitarity of the Cabibbo-Kobayashi-Maskawa matrix containing the elements Vus and Vud. The simulations were performed using Domain-Wall fermions for 2 + 1 flavours, and with isospin-breaking effects included perturbatively in the path integral through order α and (mu - md)/ΛQCD. We use QEDL for the inclusion of electromagnetism, and discuss here the non-locality of this prescription which has significant impact on the infinite-volume extrapolation.
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| 3. |
- Boyle, Peter, et al.
(författare)
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Isospin-breaking corrections to light-meson leptonic decays from lattice simulations at physical quark masses
- 2023
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Ingår i: Journal of High Energy Physics. - 1029-8479. ; 2023:2
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Tidskriftsartikel (refereegranskat)abstract
- The decreasing uncertainties in theoretical predictions and experimental measurements of several hadronic observables related to weak processes, which in many cases are now smaller than O(1%), require theoretical calculations to include subleading corrections that were neglected so far. Precise determinations of leptonic and semi-leptonic decay rates, including QED and strong isospin-breaking effects, can play a central role in solving the current tensions in the first-row unitarity of the CKM matrix. In this work we present the first RBC/UKQCD lattice calculation of the isospin-breaking corrections to the ratio of leptonic decay rates of kaons and pions into muons and neutrinos. The calculation is performed at fixed lattice spacing (a−1 ≃ 1.730 GeV) on a 483× 96 volume with Nf = 2 + 1 dynamical quarks close to the physical point and domain wall fermions in the Möbius formulation are employed. Long-distance QED interactions are included according to the QEDL prescription and the crucial role of finite-volume electromagnetic corrections in the determination of leptonic decay rates, which produce a large systematic uncertainty, is extensively discussed. Finally, we study the different sources of uncertainty on |Vus|/|Vud| and observe that, if finite-volume systematics can be reduced, the error from isospin-breaking corrections is potentially sub-dominant in the final precision of the ratio of the CKM matrix elements.
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| 4. |
- Claesson, Andreas, et al.
(författare)
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Simulation and education Outline and validation of a new dispatcher-assisted cardiopulmonary resuscitation educational bundle using the Delphi method
- 2024
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Ingår i: Resuscitation Plus. - : ELSEVIER. - 2666-5204. ; 17
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Tidskriftsartikel (refereegranskat)abstract
- Aim: Dispatcher-assisted cardiopulmonary resuscitation (DA-CPR) is time-dependent. To date, evidence-based training programmes for dispatchers are lacking. This study aimed to reach expert consensus on an educational bundle content for dispatchers to provide DA-CPR using the Delphi Method: An educational bundle was created by the Swedish Resuscitation Council consisting of three parts: e-learning on DA-CPR, basic life support training and audit of emergency out-of-hospital cardiac arrest calls. Thereafter, a two-round modified Delphi study was conducted between November 2022 and March 2023; 37 experts with broad clinical and/or scientific knowledge of DA-CPR were invited. In the first round, the experts participated in the e-learning module and answered a questionnaire with 13 closed and open questions, whereafter the e-learning part of the bundle was revised. In the second round, the revised e-learning part was evaluated using Likert scores (20 items). The predefined consensus level was set Results: Delphi rounds one and two were assessed by 20 and 18 of the invited experts, respectively. In round one, 18 experts (18 of 20, 90%) stated that they did not miss any content in the programme. In round two, the scale-level content validity index based on the average method (S-CVI/AVE, 0.99) and scale-level content validity index based on universal agreement (S-CVI/UA, 0.85) exceeded the threshold level of 80%. Conclusion: Expert consensus on the educational bundle content was reached using the Delphi method. Further work is required to evaluate its effect in real-world out-of-hospital cardiac arrest calls.
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| 5. |
- Edström, Kristina, Professor, 1958-
(författare)
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Battery 2030+ Roadmap
- 2020
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Rapport (övrigt vetenskapligt/konstnärligt)abstract
- Climate change is the biggest challenge facing the world today. Europe is committed to achieving a climate-neutral society by 2050, as stated in the European Green Deal.1 The transition towards a climate-neutral Europe requires fundamental changes in the way we generate and use energy. If batteries can be made simultaneously more sustainable, safe, ultrahigh performing, and affordable, they will be true enablers, “accelerating the shift towards sustainable and smart mobility; supplying clean, affordable and secure energy; and mobilizing industry for a clean and circular economy” - all of which are important elements of the UN Sustainable Development Goals.In other words, batteries are a key technology for battling carbon dioxide emissions from the transport, power, and industry sectors. However, to reach our sustainability goals, batteries must exhibit ultra-high performance beyond their capabilities today. Ultra-high performance includes energy and power performance approaching theoretical limits, outstanding lifetime and reliability, and enhanced safety and environmental sustainability. Furthermore, to be commercially successful, these batteries must support scalability that enables cost-effective large-scale production.BATTERY 2030+, is the large-scale, long-term European research initiative with the vision of inventing the sustainable batteries of the future, to enable Europe to reach the goals envisaged in the European Green Deal. BATTERY 2030+ is at the heart of a green and connected society.BATTERY 2030+ will contribute to create a vibrant battery research and development (R&D) community in Europe, focusing on long-term research that will continuously feed new knowledge and technologies throughout the value chain, resulting in new products and innovations. In addition, the initiative will attract talent from across Europe and contribute to ensure access to competences needed for ongoing societal transformation.The BATTERY 2030+ aims are:• to invent ultra-high performance batteries that are safe, affordable, and sustainable, witha long lifetime.• to provide new tools and breakthrough technologies to the European battery industrythroughout the value chain.• to enable long-term European leadership in both existing markets (e.g., transport andstationary storage) and future emerging sectors (e.g., robotics, aerospace, medical devices, and Internet of things)With this roadmap, BATTERY 2030+ advocates research directions based on a chemistry-neutral approach that will allow Europe to reach or even surpass its ambitious battery performance targets set in the European Strategic Energy Technology Plan (SET-Plan)3 and foster innovation throughout the battery value chain.
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| 6. |
- Hober, Andreas, et al.
(författare)
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Rapid and sensitive detection of SARS-CoV-2 infection using quantitative peptide enrichment LC-MS analysis
- 2021
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Ingår i: eLIFE. - : eLIFE SCIENCES PUBL LTD. - 2050-084X. ; 10
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Tidskriftsartikel (refereegranskat)abstract
- Reliable, robust, large-scale molecular testing for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is essential for monitoring the ongoing coronavirus disease 2019 (COVID-19) pandemic. We have developed a scalable analytical approach to detect viral proteins based on peptide immuno-affinity enrichment combined with liquid chromatography-mass spectrometry (LC-MS). This is a multiplexed strategy, based on targeted proteomics analysis and read-out by LC-MS, capable of precisely quantifying and confirming the presence of SARS-CoV-2 in phosphate-buffered saline (PBS) swab media from combined throat/nasopharynx/saliva samples. The results reveal that the levels of SARS-CoV-2 measured by LC-MS correlate well with their correspondingreal-time polymerase chain reaction (RT-PCR) read-out (r = 0.79). The analytical workflow shows similar turnaround times as regular RT-PCR instrumentation with a quantitative read-out of viral proteins corresponding to cycle thresholds (Ct) equivalents ranging from 21 to 34. Using RT-PCR as a reference, we demonstrate that the LC-MS-based method has 100% negative percent agreement (estimated specificity) and 95% positive percent agreement (estimated sensitivity) when analyzing clinical samples collected from asymptomatic individuals with a Ct within the limit of detection of the mass spectrometer (Ct <= 30). These results suggest that a scalable analytical method based on LC-MS has a place in future pandemic preparedness centers to complement current virus detection technologies.
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| 7. |
- Kullgren, Jolla, 1978-, et al.
(författare)
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Water in Crystals : A Database for ML and a Knowledge Base for Vibrational Prediction
- 2023
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Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 127:28, s. 13740-13750
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Tidskriftsartikel (refereegranskat)abstract
- Hydrate crystals are excellent reference systems to learnaboutaqueous systems. We have created a database of density functionaltheory (DFT)-optimized (optPBE-vdW) structures and vibrational frequenciesfor 101 crystalline hydrate and hydroxide bulk systems and over 300unique oscillators and use it to explore and discuss the tradeoffbetween prediction accuracy and insight. Starting from a machine-learninggeometrical descriptor, we gradually include more physics/chemistryflavor in the descriptor and examine how the frequency predictionpower varies. The most accurate models are the machine-learned model(of modest insight) and a physically motivated model containing theelectric field and field gradient. Furthermore, detailed comparisonswith experimental correlations show that, where available data exists,our DFT results largely overlap with the experiment. A small blind-testshowed that our machine-learned (ML) descriptor model can be usedto predict experimental vibrational frequencies based only on theexperimental structures and our best-regressed model, with encouragingresults.
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| 8. |
- Röckert, Andreas, et al.
(författare)
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Predicting Frequency from the External Chemical Environment : OH Vibrations on Hydrated and Hydroxylated Surfaces
- 2022
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Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 18:12, s. 7683-7694
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Tidskriftsartikel (refereegranskat)abstract
- Robust correlation curves are essential to decipher structural information from IR-vibrational spectra. However, for surface-adsorbed water and hydroxides, few such correlations have been presented in the literature. In this paper, OH vibrational frequencies are correlated against 12 structural descriptors representing the quantum mechanical or geometrical environment, focusing on those external to the vibrating molecule. A nonbiased fitting procedure based on Gaussian process regression (GPR) was used alongside simple analytical functional forms. The training data consist of 217 structurally unique OH groups from 38 water/metal oxide interface systems for MgO, CaO and CeO2, all optimized at the DFT level, and the fully anharmonic and uncoupled OH vibrational signatures were calculated. Among our results, we find the following: (i) The intermolecular R(H center dot center dot center dot O) hydrogen bond distance is particularly strong, indicating the primary cause of the frequency shift. (ii) Similarly, the electric field along the H-bond vector is also a good descriptor. (iii) Highly detailed machine learning descriptors (ACSF, SOAP) are less intuitive but were found to be more capable descriptors. (iv) Combinations of geometric and QM descriptors give the best predictions, supplying complementary information.
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| 9. |
- Röckert, Andreas, et al.
(författare)
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The water/ceria(111) interface : Computational overview and new structures
- 2020
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Ingår i: Journal of Chemical Physics. - : AMER INST PHYSICS. - 0021-9606 .- 1089-7690. ; 152:10
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Tidskriftsartikel (refereegranskat)abstract
- Thin film structures of water on the CeO2(111) surface for coverages between 0.5 and 2.0 water monolayers have been optimized and analyzed using density functional theory (optPBE-vdW functional). We present a new 1.0 ML structure that is both the lowest in energy published and features a hydrogen-bond network extending the surface in one-dimension, contrary to what has been found in the literature, and contrary to what has been expected due to the large bulk ceria cell dimension. The adsorption energies for the monolayer and multilayered water structures agree well with experimental temperature programmed desorption results from the literature, and we discuss the stability window of CeO2(111) surfaces covered with 0.5-2.0 ML of water.
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| 10. |
- Röckert, Andreas, et al.
(författare)
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Water on ceria{111} : Comparison between 23 experimental vibrational studies in the literature and new modeling
- 2023
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 159:4
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Tidskriftsartikel (refereegranskat)abstract
- Theoretical and experimental vibrational signatures of H2O and OH- (dissociated water) adsorbed on stoichiometric ceria{111} surfaces are compared. The experimental ones were collected from low-coverage experiments in the literature, and the theoretical anharmonic frequencies were generated using density functional theory calculations employing the optPBE-vdW functional for coverages from 0.5 to a few monolayers. It is found that (i) the experiments and our calculations overall agree well, lending credibility to both; (ii) the calculations manage to resolve the large class of H-bonded motifs into frequency classes that can guide experimental assignments; (iii) it is possible to find a geometrical H-bond definition that also captures the OH vibrational frequency downshifts well: R(H center dot center dot center dot O) <= 2.5 angstrom and the O-H center dot center dot center dot O angle theta >= 100 degrees; and (iv) the frequency vs electric field relations for water and hydroxides (i.e., dissociated water) follow different and well-separated curves.
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