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| 2. |
- Fors, Dan, 1982, et al.
(författare)
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Theoretical investigation of moderate misfit and interface energetics in the Fe/VN system
- 2010
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Ingår i: Computational Materials Science. - : Elsevier BV. - 0927-0256. ; 50:2, s. 550-559
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Tidskriftsartikel (refereegranskat)abstract
- In this study an ab initio based approach to determine the effect of moderate misfit on energies and structures for interfaces is presented and applied to the Fe(0 0 1)/VN(0 0 1) system. The interface energetics of the coherent and semicoherent structures of thin VN films in Fe is investigated in order to determine how the misfit is taken up. The coherent interface is directly treated with ab initio calculations, whereas the semicoherent interface energy is accessed by using a Peierls-Nabarro framework, in which ab initio data for chemical interactions across the interface is combined with a continuum description to account for the elastic distortions. The continuum treatment is here extended to thoroughly account for the anisotropy in the materials. Our approach shows that the elastic contribution to the total interface energy dominates for both the coherent and semicoherent structure and must therefore be accurately accounted for in the interface description. Further, the Peierls-Nabarro framework for the semicoherent interface is evaluated by comparing a full scale two-dimensional solution to one-dimensional approximations. We show that the one-dimensional treatment is sufficient in the present case for accurate results, and consequently interactions at dislocation intersections at the interface do not have to be considered. © 2010 Elsevier B.V. All rights reserved.
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| 3. |
- Jiang, Xiao, et al.
(författare)
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Highly Efficient Solid-State Dye-Sensitized Solar Cells Based on Triphenylamine Dyes
- 2011
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Ingår i: Advanced Functional Materials. - : Wiley. - 1616-301X .- 1616-3028. ; 21:15, s. 2944-2952
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Tidskriftsartikel (refereegranskat)abstract
- Two triphenylamine-based metal-free organic sensitizers, D35 with a single anchor group and M14 with two anchor groups, have been applied in dye-sensitized solar cells (DSCs) with a solid hole transporting material or liquid iodide/triiodide based electrolyte. Using the molecular hole conductor 2,2',7,7'-tetrakis-(N,N-di-p-methoxyphenyl-amine)9,9'-spirobifluorene (spiro-OMeTAD), good overall conversion efficiencies of 4.5% for D35 and 4.4% for M14 were obtained under standard AM 1.5G illumination (100 mW cm(-2)). Although M14 has a higher molar extinction coefficient (by similar to 60%) and a slightly broader absorption spectrum compared to D35, the latter performs slightly better due to longer lifetime of electrons in the TiO(2), which can be attributed to differences in the molecular structure. In iodide/triiodide electrolyte-based DSCs, D35 outperforms M14 to a much greater extent, due to a very large increase in electron lifetime. This can be explained by both the greater blocking capability of the D35 monolayer and the smaller degree of interaction of triiodide (iodine) with D35 compared to M14. The present work gives some insight into how the molecular structure of sensitizer affects the performance in solid-state and iodide/triiodide-based DSCs.
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| 4. |
- Johansson, Sven, 1981, et al.
(författare)
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A computational study of special grain boundaries in WC–Co cemented carbides
- 2015
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Ingår i: Computational Materials Science. - : Elsevier BV. - 0927-0256. ; 98, s. 345-353
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Tidskriftsartikel (refereegranskat)abstract
- In this work, we model Sigma = 2 and Sigma = 1 {10 (1) over bar0}parallel to{10 (1) over bar0} WC/WC boundaries in WC-Co using density functional theory (DFT). In particular, the misfit structure of the Sigma = 2 twist boundary is modeled explicitly with a previously developed Peierls-Nabarro model for misfit dislocations. The grain boundary energy of the twist boundary is found to be 0.7 J/m(2), which is small in comparison with energies of general WC/WC boundaries. The misfit structure can be described as a square network of screw dislocations with Burgers vectors 1/6 . Our calculations show that Co will not segregate to the Sigma = 2 twist boundary, which contrasts with predictions for other WC/WC boundaries that typically give half a monolayer of segregated Co.
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| 5. |
- Lind, Lars, et al.
(författare)
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Heterogeneous contributions of change in population distribution of body mass index to change in obesity and underweight NCD Risk Factor Collaboration (NCD-RisC)
- 2021
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Ingår i: eLife. - : eLife Sciences Publications Ltd. - 2050-084X. ; 10
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Tidskriftsartikel (refereegranskat)abstract
- From 1985 to 2016, the prevalence of underweight decreased, and that of obesity and severe obesity increased, in most regions, with significant variation in the magnitude of these changes across regions. We investigated how much change in mean body mass index (BMI) explains changes in the prevalence of underweight, obesity, and severe obesity in different regions using data from 2896 population-based studies with 187 million participants. Changes in the prevalence of underweight and total obesity, and to a lesser extent severe obesity, are largely driven by shifts in the distribution of BMI, with smaller contributions from changes in the shape of the distribution. In East and Southeast Asia and sub-Saharan Africa, the underweight tail of the BMI distribution was left behind as the distribution shifted. There is a need for policies that address all forms of malnutrition by making healthy foods accessible and affordable, while restricting unhealthy foods through fiscal and regulatory restrictions.
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| 6. |
- Petisme, Martin, 1981, et al.
(författare)
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A computational study of interfaces in WC-Co cemented carbides
- 2015
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Ingår i: Modelling and Simulation in Materials Science and Engineering. - : IOP Publishing. - 1361-651X .- 0965-0393. ; 23:4, s. 045001-
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Tidskriftsartikel (refereegranskat)abstract
- Interfaces in WC-Co cemented carbides have been investigated using the density functional theory (DFT). Six different model WC/WC grain boundaries are considered, together with the corresponding WC surfaces and WC/Co phase boundaries. The contribution to the grain boundary energies arising from misfit is estimated using an analytical bond order potential (ABOP) and the effect of magnetism is investigated using spinpolarized and non-spinpolarized calculations. A systematic study of adsorption of Co to WC surfaces, Co segregation to WC/WC grain boundaries and Co substitution at WC/Co phase boundaries has been carried out. Adsorption of Co to most WC surfaces is predicted, and result in a monolayer coverage of Co and sometimes a mixed Co/W or Co/W monolayer. The WC surfaces will become prewetted with Co as soon as the atoms become mobile at finite temperatures. Co substitutional segregation is predicted to all model WC/WC grain boundaries in 0.5 monolayer proportion. The segregation of Co to grain boundaries stabilizes the continuous skeleton network of hard WC grains in cemented carbides. Using the obtained interfacial energies, the wetting and the driving force for cobalt grain boundary infiltration are discussed. A dependence on the wetting efficiency on the carbon chemical potential is predicted, which could be an explanation for the better wetting observed experimentally under W-rich conditions.
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| 7. |
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| 8. |
- Thul, Peter J., et al.
(författare)
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A subcellular map of the human proteome
- 2017
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Ingår i: Science. - : American Association for the Advancement of Science. - 0036-8075 .- 1095-9203. ; 356:6340
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Tidskriftsartikel (refereegranskat)abstract
- Resolving the spatial distribution of the human proteome at a subcellular level can greatly increase our understanding of human biology and disease. Here we present a comprehensive image-based map of subcellular protein distribution, the Cell Atlas, built by integrating transcriptomics and antibody-based immunofluorescence microscopy with validation by mass spectrometry. Mapping the in situ localization of 12,003 human proteins at a single-cell level to 30 subcellular structures enabled the definition of the proteomes of 13 major organelles. Exploration of the proteomes revealed single-cell variations in abundance or spatial distribution and localization of about half of the proteins to multiple compartments. This subcellular map can be used to refine existing protein-protein interaction networks and provides an important resource to deconvolute the highly complex architecture of the human cell.
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| 9. |
- Yang, Lei, et al.
(författare)
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Comparing spiro-OMeTAD and P3HT hole conductors in efficient solid state dye-sensitized solar cells
- 2012
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 14:2, s. 779-789
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Tidskriftsartikel (refereegranskat)abstract
- Two hole conductor materials, spiro-OMeTAD and P3HT, were compared in solid-state dye-sensitized solar cells. Two organic dyes containing one anchor unit (D35) or two anchor units (M3) were used in the comparison. Absorbed photon to current conversion efficiency close to unity was obtained for the devices with spiro-OMeTAD. Energy conversion efficiencies of 4.7% and 4.9% were measured for the devices with spiro-OMeTAD and the dyes D35 and M3, respectively. For the devices using the P3HT hole conductor the results were rather different comparing the two dye molecules, with energy conversion efficiencies of 3.2% and 0.5% for D35 and M3, respectively. Photo-induced absorption measurements suggest that the regeneration of the dyes, and the polymer infiltration, is not complete using P3HT, while spiro-OMeTAD regenerates the dyes efficiently. However, the TiO(2)/D35/P3HT system shows rather high energy conversion efficiency and electrochemical oxidation of the dyes on TiO(2) indicates that D35 have a more efficient dye to dye hole conduction than M3, which thereby might explain the higher performance. The dye hole conduction may therefore be of significant importance for optimizing the energy conversion in such hybrid TiO(2)/dye/polymer systems.
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| 10. |
- Andersson-Sköld, Yvonne, 1957-, et al.
(författare)
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Development of the SUNRA Tool to Improve Regional and Local Sustainability of the Transportation Sector
- 2022
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Ingår i: Sustainability. - : MDPI AG. - 2071-1050. ; 14:18, s. 11275-
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Tidskriftsartikel (refereegranskat)abstract
- To fulfil the global sustainable development goals (SDGs), achieving sustainable development is becoming urgent, not least in the transportation sector. In response to this, the sustainability framework Sustainability National Road Administrations (SUNRA) was developed to contribute to improving the sustainability performance of national road administrations across Europe. In the present study, the framework has been tested, applied and further developed to be applicable for target setting and follow-up at the project level at both the Swedish Transport Administration (STA) and at municipal levels. The aim was a framework relevant for investment, re-investments, maintenance and operation projects and also to make it more user applicable. The study also investigated how the framework can contribute to sustainability, identified drivers and barriers for applying the framework and examined whether the framework can be applied and adapted to projects of different complexities. The adaptations and developments were done in collaboration between researchers and practitioners. The results show that the framework could easily be used and adapted for investment, re-investment, maintenance and operation projects in the planning stage, as well as for small municipal establishments, construction or reconstruction of residential areas and frequent maintenance. The framework contributes to increased awareness on sustainability, and it provides a common structure and transparency on how infrastructure project goals/targets are set and fulfilled. The framework can also be applied to follow the fulfilment of the goals/targets and thereby adapt the project to better fulfil the goals. Identified barriers include the lack of obligations and lack of experience in using sustainability frameworks.
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