| 1. |
- Kehoe, Laura, et al.
(författare)
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Make EU trade with Brazil sustainable
- 2019
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Ingår i: Science. - : American Association for the Advancement of Science (AAAS). - 0036-8075 .- 1095-9203. ; 364:6438, s. 341-
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)
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| 2. |
- Nilsson, Robert, et al.
(författare)
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Techno-economics of carbon preserving butanol production using a combined fermentative and catalytic approach
- 2014
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Ingår i: Bioresource Technology. - : Elsevier BV. - 0960-8524 .- 1873-2976. ; 161, s. 263-269
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Tidskriftsartikel (refereegranskat)abstract
- This paper presents a novel process for n-butanol production which combines a fermentation consuming carbon dioxide (succinic acid fermentation) with subsequent catalytic reduction steps to add hydrogen to form butanol. Process simulations in Aspen Plus have been the basis for the techno-economic analyses performed. The overall economy for the novel process cannot be justified, as production of succinic acid by fermentation is too costly. Though, succinic acid price is expected to drop drastically in a near future. By fully integrating the succinic acid fermentation with the catalytic conversion the need for costly recovery operations could be reduced. The hybrid process would need 22% less raw material than the butanol fermentation at a succinic acid fermentation yield of 0.7 g/g substrate. Additionally, a carbon dioxide fixation of up to 13 ktonnes could be achieved at a plant with an annual butanol production of 10 ktonnes
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| 3. |
- Tallaksen, Joel, et al.
(författare)
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Nitrogen fertilizers manufactured using wind power : greenhouse gas and energy balance of community-scale ammonia production
- 2015
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Ingår i: Journal of Cleaner Production. - : Elsevier BV. - 0959-6526 .- 1879-1786. ; 107, s. 626-635
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Tidskriftsartikel (refereegranskat)abstract
- The paper presents a cradle-to-gate life cycle assessment of production of ammonia using wind power. The ammonia is intended to substitute for nitrogen fertilizer produced from fossil resources. The studied system is designed to supply a rural community with fertilizer based on renewable energy and is, therefore, smaller than industrial fossil ammonia production systems. Two contrasting cases examine the impact of the location of the system, investigating the dependence on the regional energy system (background system) to balance demand and supply of energy in the ammonia production system (foreground system). The results show that wind-based ammonia production can significantly decrease fossil energy inputs and greenhouse gas emissions compared to conventional production, but that the use of energy from the background system severely impacts the environmental performance, especially in regions where fossil fuels dominate the energy system.
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| 4. |
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| 5. |
- Godinho, Pedro Miguel J.S., et al.
(författare)
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A continuum micromechanics approach to the elasticity and strength of planar fiber networks : Theory and application to paper sheets
- 2019
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Ingår i: European journal of mechanics. A, Solids. - : Elsevier. - 0997-7538 .- 1873-7285. ; 75, s. 516-531
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Tidskriftsartikel (refereegranskat)abstract
- 2D materials such as planar fibrous networks exhibit several mechanical peculiarities, which we here decipher through a 3D-to-2D transition in the framework of continuum micromechanics or random mean-field homogenization theory. Network-to-fiber concentration (or “downscaling”) tensors are derived from Eshelby-Laws matrix-inclusion problems, specified for infinitely long, infinitely flat fibers, and for infinitely flat spheroidal pores of vanishing stiffness. Overall material failure is associated with microscopic shear failure orthogonal to the fiber direction. Corresponding structure-property relations between porosity on the one hand, and in-plane stiffness as well as strength on the other hand, appear as linear. This is in good agreement with mechanical experiments carried out on pulp fibers, on pulp fiber-to-pulp fiber bonds, and on corresponding paper sheets.
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| 6. |
- Guo, Jeff, et al.
(författare)
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DockStream: a docking wrapper to enhance de novo molecular design
- 2021
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Ingår i: Journal of Cheminformatics. - : Springer Science and Business Media LLC. - 1758-2946 .- 1758-2946. ; 13:1
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Tidskriftsartikel (refereegranskat)abstract
- Recently, we have released the de novo design platform REINVENT in version 2.0. This improved and extended iteration supports far more features and scoring function components, which allows bespoke and tailor-made protocols to maximize impact in small molecule drug discovery projects. A major obstacle of generative models is producing active compounds, in which predictive (QSAR) models have been applied to enrich target activity. However, QSAR models are inherently limited by their applicability domains. To overcome these limitations, we introduce a structure-based scoring component for REINVENT. DockStream is a flexible, stand-alone molecular docking wrapper that provides access to a collection of ligand embedders and docking backends. Using the benchmarking and analysis workflow provided in DockStream, execution and subsequent analysis of a variety of docking configurations can be automated. Docking algorithms vary greatly in performance depending on the target and the benchmarking and analysis workflow provides a streamlined solution to identifying productive docking configurations. We show that an informative docking configuration can inform the REINVENT agent to optimize towards improving docking scores using public data. With docking activated, REINVENT is able to retain key interactions in the binding site, discard molecules which do not fit the binding cavity, harness unused (sub-)pockets, and improve overall performance in the scaffold-hopping scenario. The code is freely available at https://github.com/MolecularAI/DockStream.
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| 7. |
- Köppl, Christian Josef, et al.
(författare)
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Hyperspectral reflectance measurements from UAS under intermittent clouds: Correcting irradiance measurements for sensor tilt
- 2021
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Ingår i: Remote Sensing of Environment. - : Elsevier BV. - 0034-4257. ; 267, s. 1-1
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Tidskriftsartikel (refereegranskat)abstract
- One great advantage of optical hyperspectral remote sensing from unmanned aerial systems (UAS) compared to satellite missions is the possibility to fly and collect data below clouds. The most typical scenario is flying below intermittent clouds and under turbulent conditions, which causes tilting of the platform. This study aims to advance hyperspectral imaging from UAS in most weather conditions by addressing two challenges: (i) the radiometric and spectral calibrations of miniaturized hyperspectral sensors; and (ii) tilting effects on measured downwelling irradiance. We developed a novel method to correct the downwelling irradiance data for tilting effects. It uses a hybrid approach of minimizing measured irradiance variations for constant irradiance periods and spectral unmixing, to calculate the spectral diffuse irradiance fraction for all irradiance measurements within a flight. It only requires the platform's attitude data and a standard incoming light sensor. We demonstrated the method at the Palo Verde National Park wetlands in Costa Rica, a highly biodiverse area. Our results showed that the downwelling irradiance correction method reduced systematic shifts caused by a change in flight direction of the UAS, by 87% and achieving a deviation of 2.78% relative to a on ground reference in terms of broadband irradiance. High frequency (< 3 s) irradiance variations caused by high-frequency tilting movements of the UAS were reduced by up to 71%. Our complete spectral and radiometric calibration and irradiance correction can significantly remove typical striped illumination artifacts in the surface reflectance-factor map product. The possibility of collecting precise hyperspectral reflectance-factor data from UAS under varying cloud cover makes it more operational for environmental monitoring or precision agriculture applications, being an important step in advancing hyperspectral imaging from UAS.
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| 8. |
- Moore, J. Harry, et al.
(författare)
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Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules
- 2022
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Ingår i: Bioinformatics. - : Oxford University Press (OUP). - 1367-4803 .- 1367-4811. ; 38:21, s. 4951-4952
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Tidskriftsartikel (refereegranskat)abstract
- A Summary: We present Icolos, a workflow manager written in Python as a tool for automating complex structure-based workflows for drug design. Icolos can be used as a standalone tool, for example in virtual screening campaigns, or can be used in conjunction with deep learning-based molecular generation facilitated for example by REINVENT, a previously published molecular de novo design package. In this publication, we focus on the internal structure and general capabilities of Icolos, using molecular docking experiments as an illustrative example.
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| 9. |
- Xian, R. Patrick, et al.
(författare)
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A machine learning route between band mapping and band structure
- 2023
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Ingår i: Nature Computational Science. - : Springer Nature. - 2662-8457. ; 3:1, s. 101-114
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Tidskriftsartikel (refereegranskat)abstract
- The electronic band structure and crystal structure are the two complementary identifiers of solid-state materials. Although convenient instruments and reconstruction algorithms have made large, empirical, crystal structure databases possible, extracting the quasiparticle dispersion (closely related to band structure) from photoemission band mapping data is currently limited by the available computational methods. To cope with the growing size and scale of photoemission data, here we develop a pipeline including probabilistic machine learning and the associated data processing, optimization and evaluation methods for band-structure reconstruction, leveraging theoretical calculations. The pipeline reconstructs all 14 valence bands of a semiconductor and shows excellent performance on benchmarks and other materials datasets. The reconstruction uncovers previously inaccessible momentum-space structural information on both global and local scales, while realizing a path towards integration with materials science databases. Our approach illustrates the potential of combining machine learning and domain knowledge for scalable feature extraction in multidimensional data.
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| 10. |
- Ahlgren, Serina, et al.
(författare)
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Produktion av kvävegödsel baserad på förnybar energi - En översikt av teknik, miljöeffekter och ekonomi för några alternativ
- 2015
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Rapport (övrigt vetenskapligt/konstnärligt)abstract
- Mineral nitrogen fertilizer is one of the main reasons for the high yields in modern, industrial agriculture. There is currently no production of mineral nitrogen fertilizer in Sweden – the entire demand is met by imports from abroad. Global production is at present based on fossil resources, which are used both as raw materials for the production and as energy to fuel the process. We are thus dependent on foreign fossil resources – as fuel and fertilizer – for our agricultural production. However, nitrogen fertilizers could be produced using renewable resources, which could pave the way for a more sustainable production of food and bioenergy. This report aims to describe and compare different production process options for the production of nitrogen fertilizers based on renewable energy sources. The report presents estimated production costs based on techno-economic modelling, environmental impact of renewable fertilizer based on life cycle assessments, and an overview of potential risks and benefits of renewable fertilizers. The report can be read as a feasibility study, which can be used to provide information for actors who are interested in supporting the development of renewable fertilizers. The results show that the cost of producing nitrogen fertilizer depends on the choice of production process technology and that some technologies benefit from economies of scale. Among the studied options, the production cost for renewable nitrogen fertilizer was lowest when produced through thermochemical gasification of biomass. The cost for this option was estimated to 11-14 SEK/kg N, which can be compared with the current price of about 10 SEK/kg N. However, gasification of biomass is not yet a commercially available technology but rather a future possibility. The report also shows that there are options that could be realized in the near future. For these options the needed technologies for nitrogen fertilizer based on renewable energy is commercially available. It is "only" a matter of putting together the various elements that is needed. These options are expected to be about 2-3 times more expensive than conventionally produced nitrogen fertilizers. One of the most promising alternatives is to make urea of biogas, which is estimated to cost approx. 20 SEK/kg N. Another option is to produce ammonium nitrate from wind power, which is estimated to cost approx. 24 SEK/kg N. The different technology options – different renewable energy sources – each have their pros and cons. When comparing processes based on wind powered electrolysis and reforming of biogas, production costs are similar. Biogas has however a lower investment cost and a lower proportion of fixed costs. Biogas is also a less intermittent energy source, which is a clear advantage over wind that becomes heavily dependent on a hydrogen storage system or the regional energy system to equalize variations in electricity production. Being dependent on the regional energy system means greater risk for cost variation. Reliance on the regional energy system can also be important for the climate impact assessment, depending on how electric power is generated in the region. Regarding the choice of the final nitrogen fertilizer product, we can conclude that ammonia is the cheapest to produce. However, there is no infrastructure or experience of handling anhydrous ammonia in Sweden, indicating that distribution, storage, handling and use would all require extra investment costs. There are however large risks connected to the handling of anhydrous ammonia as it is dangerous for the environment and to human health in case of leakage. In the comparison between ammonium nitrate and urea, we can see that the estimated production costs are quite similar, with a slight advantage for urea. Urea does however need a source of carbon dioxide, making it an unsuitable option in combination with wind power. Ammonium nitrate is also associated with large risks in storage and distribution, as it is highly explosive. One of the purposes of producing nitrogen fertilizer based on renewable energy is to reduce the greenhouse gas emissions that are associated with agricultural production. In this report, a summary is made of results from previous life cycle assessment studies. Emissions of greenhouse gases for the production of nitrogen fertilizer based on renewable energy was found to vary between 0.1 to 1.5 kg CO2-eq / kg N, compared with production based on fossil energy that varies between 2.2 to 14.2 kg CO2-eq / kg N. Thus, the nitrogen fertilizers based on renewable energy would yield significant climate benefits compared to conventional, fossil alternatives. Using renewable energy for fertilizer production is thus an opportunity to utilize renewable resources in a new way to mitigate climate change, while at the same time reducing the dependency of agricultural production on fossil energy market volatility. We conclude that in the short term biogas-to-urea seems like a very promising option that should be studied further. In the longer term, biomass gasification becomes more interesting, given that the technology of gasification proves itself successful in commercial applications. Although there are actors showing interest in renewable fertilizers, there is yet no market for such products. Articulating a demand pull for renewable fertilizers, as well as formulating policy instruments for a technology push are important aspects that need to be investigated further.
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