| 1. |
- Sernadela, P, et al.
(författare)
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Linked Registries: Connecting Rare Diseases Patient Registries through a Semantic Web Layer
- 2017
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Ingår i: BioMed research international. - : Hindawi Limited. - 2314-6141 .- 2314-6133. ; 2017, s. 8327980-
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Tidskriftsartikel (refereegranskat)abstract
- Patient registries are an essential tool to increase current knowledge regarding rare diseases. Understanding these data is a vital step to improve patient treatments and to create the most adequate tools for personalized medicine. However, the growing number of disease-specific patient registries brings also new technical challenges. Usually, these systems are developed as closed data silos, with independent formats and models, lacking comprehensive mechanisms to enable data sharing. To tackle these challenges, we developed a Semantic Web based solution that allows connecting distributed and heterogeneous registries, enabling the federation of knowledge between multiple independent environments. This semantic layer creates a holistic view over a set of anonymised registries, supporting semantic data representation, integrated access, and querying. The implemented system gave us the opportunity to answer challenging questions across disperse rare disease patient registries. The interconnection between those registries using Semantic Web technologies benefits our final solution in a way that we can query single or multiple instances according to our needs. The outcome is a unique semantic layer, connecting miscellaneous registries and delivering a lightweight holistic perspective over the wealth of knowledge stemming from linked rare disease patient registries.
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| 2. |
- Gericke, Sabrina M., et al.
(författare)
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Effect of Different In2O3(111) Surface Terminations on CO2 Adsorption
- 2023
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Ingår i: ACS Applied Materials and Interfaces. - : American Chemical Society (ACS). - 1944-8244 .- 1944-8252. ; 15:38, s. 45367-45377
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Tidskriftsartikel (refereegranskat)abstract
- In2O3-based catalysts have shown high activity and selectivity for CO2 hydrogenation to methanol; however, the origin of the high performance of In2O3 is still unclear. To elucidate the initial steps of CO2 hydrogenation over In2O3, we have combined X-ray photoelectron spectroscopy and density functional theory calculations to study the adsorption of CO2 on the In2O3(111) crystalline surface with different terminations, namely, the stoichiometric, reduced, and hydroxylated surface. The combined approach confirms that the reduction of the surface results in the formation of In adatoms and that water dissociates on the surface at room temperature. A comparison of the experimental spectra and the computed core-level shifts (using methanol and formic acid as benchmark molecules) suggests that CO2 adsorbs as a carbonate on all three surface terminations. We find that the adsorption of CO2 is hindered by hydroxyl groups on the hydroxylated surface.
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| 3. |
- Gericke, Sabrina M., et al.
(författare)
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Effect of Different In 2 O 3 (111) Surface Terminations on CO 2 Adsorption
- 2023
-
Ingår i: ACS Applied Materials & Interfaces. - 1944-8252 .- 1944-8244. ; 15:38, s. 45367-45377
-
Tidskriftsartikel (refereegranskat)abstract
- In2O3-based catalysts have shown high activity and selectivity for CO2 hydrogenation to methanol; however, the origin of the high performance of In2O3 is still unclear. To elucidate the initial steps of CO2 hydrogenation over In2O3, we have combined X-ray photoelectron spectroscopy and density functional theory calculations to study the adsorption of CO2 on the In2O3(111) crystalline surface with different terminations, namely, the stoichiometric, reduced, and hydroxylated surface. The combined approach confirms that the reduction of the surface results in the formation of In adatoms and that water dissociates on the surface at room temperature. A comparison of the experimental spectra and the computed core-level shifts (using methanol and formic acid as benchmark molecules) suggests that CO2 adsorbs as a carbonate on all three surface terminations. We find that the adsorption of CO2 is hindered by hydroxyl groups on the hydroxylated surface.
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| 4. |
- Pacheco-Contreras, R., et al.
(författare)
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Determination of the energy landscape of Pd12Pt1 using a combined genetic algorithm and threshold energy method
- 2013
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Ingår i: RSC Advances. - : Royal Society of Chemistry (RSC). - 2046-2069. ; 3:29, s. 11571-11579
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Tidskriftsartikel (refereegranskat)abstract
- In this work we present a thorough exploration of the potential energy surface (PES) of Pd-Pt bimetallic nanoparticles at the specific composition Pd12Pt1, using the combination of a genetic algorithm and the threshold method for global optimization and exploration of the barrier structure, employing the semi-empirical Gupta many-body potential for modeling the interatomic interactions. The structural and energetic analysis of Pd12Pt1 nanoparticles, including binding energies (E-b), symmetries and common-neighbor analysis (CNA) allowed us to identify a large set of representative structures of local minima, with an icosahedral motif found to be the putative global minimum for Pd12Pt1. A detailed study of the icosahedral motif was carried out by an exhaustive exploration of low energy isomers, in order to understand qualitatively structural interconversion. 2-D tree (disconnectivity) graphs are plotted to map the structures of minima on the PES of Pd12Pt1. DFT calculations were performed on representative structures to establish the energetic hierarchy and structural stability.
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| 5. |
- Nilsson, Sara, 1990, et al.
(författare)
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Probing the role of grain boundaries in single Cu nanoparticle oxidation by in situ plasmonic scattering
- 2022
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Ingår i: Physical Review Materials. - 2475-9953. ; 6:4
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Tidskriftsartikel (refereegranskat)abstract
- Grain boundaries determine physical properties of bulk materials including ductility, diffusivity, and electrical conductivity. However, the role of grain boundaries in nanostructures and nanoparticles is much less understood, despite the wide application of nanoparticles in nanophotonics, nanoelectronics, and heterogeneous catalysis. Here, we investigate the role of high-angle grain boundaries in the oxidation of Cu nanoparticles, using a combination of in situ single particle plasmonic nanoimaging and postmortem transmission electron microscopy image analysis, together with ab initio and classical electromagnetic calculations. We find an initial growth of a 5-nm-thick Cu2O shell on all nanoparticles, irrespective of different grain morphologies. This insensitivity of the Cu2O shell on the grain morphology is rationalized by extraction of Cu atoms from the metal lattice being the rate limiting step, as proposed by density functional theory calculations. Furthermore, we find that the change in optical scattering intensity measured from the individual particles can be deconvoluted into one contribution from the oxide layer growth and one contribution that is directly proportional to the grain boundary density. The latter contribution signals accumulation of Cu vacancies at the grain boundaries, which, as corroborated by calculations of the optical scattering, leads to increased absorption losses and thus a decrease of the scattering, thereby manifesting the role of grain boundaries as vacancy sinks and nuclei for Kirkendall void formation at a later stage of the oxidation process.
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| 6. |
- Aravind, P. V., et al.
(författare)
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Negative emissions at negative cost-an opportunity for a scalable niche
- 2022
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Ingår i: Frontiers in Energy Research. - : Frontiers Media SA. - 2296-598X. ; 10
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Tidskriftsartikel (refereegranskat)abstract
- In the face of the rapidly dwindling carbon budgets, negative emission technologies are widely suggested as required to stabilize the Earth's climate. However, finding cost-effective, socially acceptable, and politically achievable means to enable such technologies remains a challenge. We propose solutions based on negative emission technologies to facilitate wealth creation for the stakeholders while helping to mitigate climate change. This paper comes up with suggestions and guidelines on significantly increasing carbon sequestration in coffee farms. A coffee and jackfruit agroforestry-based case study is presented along with an array of technical interventions, having a special focus on bioenergy and biochar, potentially leading to "negative emissions at negative cost. " The strategies for integrating food production with soil and water management, fuel production, adoption of renewable energy systems and timber management are outlined. The emphasis is on combining biological and engineering sciences to devise a practically viable niche that is easy to adopt, adapt and scale up for the communities and regions to achieve net negative emissions. The concerns expressed in the recent literature on the implementation of emission reduction and negative emission technologies are briefly presented. The novel opportunities to alleviate these concerns arising from our proposed interventions are then pointed out. Our analysis indicates that 1 ha coffee jackfruit-based agroforestry can additionally sequester around 10 tonnes of CO2-eq and lead to an income enhancement of up to 3,000-4,000 Euros in comparison to unshaded coffee. Finally, the global outlook for an easily adoptable nature-based approach is presented, suggesting an opportunity to implement revenue-generating negative emission technologies on a gigatonne scale. We anticipate that our approach presented in the paper results in increased attention to the development of practically viable science and technology-based interventions in order to support the speeding up of climate change mitigation efforts.
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| 7. |
- Pacheco-Contreras, R., et al.
(författare)
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Tetrahelix Conformations and Transformation Pathways in Pt1Pd12 Clusters
- 2012
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 116:21, s. 5235-5239
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Tidskriftsartikel (refereegranskat)abstract
- The threshold method is used to explore the potential energy surface of the Pt1Pd12 bimetallic cluster, defined by the Gupta semiempirical potential. A set of helical structures, which follow a Bernal tetrahelix pattern, correspond to local minima for the Pt1Pd12 cluster, characterizing the region of the energy landscape where these structures are present. Both right-handed and left-handed chiral forms were discovered in our searches. Energetic and structural details of each of the tetrahelices are reported as well as the corresponding transition probabilities between these structures and with respect to the icosahedron-shaped global minimum structure via a disconnectivity graph analysis.
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| 8. |
- Sellappan, Raja, 1981, et al.
(författare)
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Effects of plasmon excitation on photocatalytic activity of Ag/TiO2 and Au/TiO2 nanocomposites
- 2013
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Ingår i: Journal of Catalysis. - : Elsevier BV. - 0021-9517 .- 1090-2694. ; 307, s. 214-221
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Tidskriftsartikel (refereegranskat)abstract
- Model nanocomposite photocatalysts consisting of undoped TiO2 films with optically active Ag or Au nanoparticles (NPs) were designed, fabricated, and examined to address the role of plasmon excitations in their performance. Different composition configurations were tested in which the NPs were either facing the reaction environment or not, and in direct contact or not with TiO2. We found, as measured for the reactions of methanol and ethylene oxidation in two different photoreactors, that composites always show enhanced activity (up to x 100 for some configurations) compared to bare TiO2. We deduced from in situ localized surface plasmon resonance spectroscopy measurements that the interfacial charge transfer from TiO2 to NPs plays a major role in the activity enhancement for composite configurations where particles are in direct contact with TiO2. Plasmonic near- and far-field effects were only observed when the plasmon resonance energy overlaps with the bandgap energy of undoped TiO2. (C) 2013 Elsevier Inc. All rights reserved.
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