Paul Scherrer Institut
  • Villigen, Switzerland
Recent publications
The design specification of future high-field accelerator magnets require innovation in and integration of multiple disciplines. Numerical models underpin each step of the design. In this paper, we present a methodology for collaborative modeling based on relevant concepts of model-based systems engineering. The methodology is composed of three pillars: encapsulated computing environments with service query interface, model notebooks with auto-generated model views, and model query interface with results caching. The methodology aims at a de-centralized approach to multi-model and multi-scale collaboration that maintains the cornerstones of traceability and reproducibility. It is demonstrated with a multi-model coil design optimization of a high-field superconducting magnet.
Detailed Finite Element Method (FEM) based simulations for 2 G HTS tapes return high quality results, but the computation takes a long time due to the non-linearity of superconducting properties and they needed high mesh density. This work describes a method for prediction of quench behavior in a long 2 G HTS tape based on a series of 2D FEM model simulations for short length of tape in many different conditions. The random forest model is trained by the set of results from the short-pieces FEM calculations. Subsequently the model can be applied to any length of HTS tape with similar thermal characteristics. Comparison of quench simulation in 10 cm long HTS tape between a detailed FEM model and a fully trained random forest model show that the predicted temperatures are within 0.68 %, while the computation time is significantly faster: The random forest model ran in less than 1 s, while the run time of the FEM model was 5:30 min.
Training of accelerator magnets is a costly and time consuming process. The number of training quenches must therefore be reduced to a minimum. We investigate training of impregnated Nb <sub xmlns:mml="" xmlns:xlink="">3</sub> Sn Rutherford cable in a small-scale experiment named BOX (BOnding Experiment). The test involves a Rutherford cable impregnated in a meandering channel simulating the environment of a canted-cosine-theta (CCT) coil. The sample is powered using a transformer and the Lorentz force is generated by an externally applied magnetic field. The low material and helium consumption enable the test of a larger number of samples. In this article, we present training of samples impregnated with alumina-filled epoxy resins, a modified resin with paraffin-like mechanical properties, and a new tough resin in development at ETH Zürich. These new data are compared with previous results published earlier. Compared to samples with unfilled epoxy resin, those with alumina-filled epoxy show favorable training properties with higher initial quench currents and fewer training quenches before reaching 80% of the critical current.
Cancer cells in secondary tumors are found to form metastases more efficiently as compared to their primary tumor counterparts. This is partially due to the unfavorable microenvironments encountered by metastasizing cancer cells that result in the survival of a more metastatic phenotype from the original population. However, the role of deleterious mechanical stresses in this change of metastatic potential is unclear. Here, by forcing cancer cells to flow through small capillary‐sized constrictions, it is demonstrated that mechanical deformation can select a tumor cell subpopulation that exhibits resilience to mechanical squeezing‐induced cell death. Transcriptomic profiling reveals up‐regulated proliferation and DNA damage response pathways in this subpopulation, which are further translated into a more proliferative and chemotherapy‐resistant phenotype. These results highlight a potential link between the microenvironmental physical stresses and the enhanced malignancy of metastasizing cancer cells which may be utilized as a therapeutic strategy in preventing the metastatic spread of cancer cells.
The concentration of ozone has been in a rising crescendo in the last decade while the fine particles (PM2.5) is gradually decreasing but still at a high level in central China. Volatile organic compounds (VOCs) are the vital precursors of ozone and PM2.5. A total of 101 VOC species were measured in four seasons at five sites from 2019 to 2021 in Kaifeng. VOC sources and geographic origin of sources were identified by the positive matrix factorization (PMF) model and the hybrid single-particle Lagrangian integrated trajectory transport model. The source-specific OH loss rates (LOH) and ozone formation potential (OFP) were calculated to estimate the effects of each VOC source. The average mixing ratios of total VOCs (TVOC) were 43.15 parts per billion (ppb), of which the alkanes, alkenes, aromatics, halocarbons, and oxygenated VOCs respectively accounted for 49%, 12%, 11%, 14%, and 14%. Although the mixing ratios of alkenes were comparatively low, they played a dominant role in the LOH and OFP, especially ethene (0.55 s⁻¹, 7%; 27.11 μg/m³, 10%) and 1,3-butadiene (0.74 s⁻¹, 10%; 12.52 μg/m³, 5%). The vehicle-related source which emitted considerable alkenes ranked as the foremost contributing factor (21%). Biomass burning was probably influenced by other cities in the western and southern Henan and other provinces, Shandong and Hebei.
Mass spectrometry is a powerful technique for the structural and functional characterization of biomolecules. However, it remains challenging to accurately gauge the gas-phase structure of biomolecular ions and assess to what extent native-like structures are maintained. Here we propose a synergistic approach which utilizes Förster resonance energy transfer and two types of ion mobility spectrometry (i.e., traveling wave and differential) to provide multiple constraints (i.e., shape and intramolecular distance) for structure-refinement of gas-phase ions. We add microsolvation calculations to assess the interaction sites and energies between the biomolecular ions and gaseous additives. This combined strategy is employed to distinguish conformers and understand the gas-phase structures of two isomeric α-helical peptides that might differ in helicity. Our work allows more stringent structural characterization of biologically relevant molecules (e.g., peptide drugs) and large biomolecular ions than using only a single structural methodology in the gas phase.
The time-averaged particle image velocimetry technique has been applied to measure flow mixing in the Michigan Multi-jet Gas-mixture Dome (MiGaDome) facility, a 1/12th, scaled-down model of the high-temperature gas-cooled reactor upper plenum. Measurements were first conducted with one jet injection into the upper plenum for various Reynolds numbers (Re = 1022, 2038, 4097, and 6021). The experimental region of interest includes a plane within the dome located above one of the jet inlets of interest. First- and second-order statistics are presented and discussed to analyze the local mixing process and turbulent characteristics under the effects of jet spreading and jet impingement. Results have shown that the normalized statistics of the jet reach asymptotic behavior as the inlet Reynolds number is increased. By investigating the two-dimensional budgets for the momentum equation on the measurement plane, it was concluded that the contribution of turbulent diffusion is minor near the enclosure surface where strong convection is present due to impingement. An additional measurement on a triple-jet injection case has shown that jet spreading is suppressed by a recirculation zone, which causes a redistribution of turbulent fluctuations. The detailed local fluctuation patterns/coherent structures have been examined through a proper orthogonal decomposition analysis.
Purpose Soil metal(loid) pollution poses a severe threat to human health. Specifically, oxyanions such as arsenic (As) and antimony (Sb) have entered soil through historical mining activities. However, traditional methods of immobilizing oxyanions, like goethite, hematite, and zero-valent iron, may harm soil health in the long run by reducing microbial diversity and soil functionality. Therefore, this study aims to develop amendments for As and Sb immobilization while promoting soil health. Materials and methods A 6-month field trial was conducted in a mining-affected region in Southwest China. Amendments, including dolomite, iron-modified dolomite, hydrogel, and the joint application of iron-modified dolomite and hydrogel, were applied at a 3wt.% to the surficial 0 ~ 20 cm. Results and discussion Joint application of sodium acrylate hydrogel and iron-modified dolomite lime showed a synergy between metalloid immobilization and soil health improvement. Compared to the unamended soil, leachate As and Sb concentrations decreased by 81% and 49%, respectively. Macroaggregates were formed, cation exchange capacity (CEC) was increased, and microbial diversity was improved, providing evidence of soil health improvement. Furthermore, this application method was superior to amending dolomite lime, iron-modified dolomite, or hydrogel alone, highlighting a synergy between these components. Iron-modified dolomite lime was the primary component responsible for metalloid immobilization and elevation of CEC, while hydrogel accounted for long-term effectiveness by healing soil microcracks and providing a favorable habitat for microbial colonization. Conclusions The study results provide a practical solution for sustainable soil remediation. By using a combination of hydrogel and iron-modified dolomite lime, we can immobilize As and Sb while promoting soil health. This approach demonstrates a potential solution for addressing heavy metal(loid) pollution in mining-affected regions while maintaining soil functionality and biodiversity.
Molecule‐based functional devices may take advantage of surface‐mediated spin state bistability. Whereas different spin states in conventional spin crossover complexes are only accessible at temperatures well below room temperature, and the lifetimes of the high‐spin state are relatively short, a different behavior exhibited by prototypical nickel phthalocyanine is shown here. Direct interaction of the organometallic complex with a copper metal electrode mediates the coexistence of a high spin and a low spin state within the 2D molecular array. The spin state bistability is extremely non‐volatile, since no external stimuli are required to preserve it. It originates from the surface‐induced axial displacement of the functional nickel cores, which generates two stable local minima. Spin state unlocking and the full conversion to the low spin state are only possible by a high temperature stimulus. This spin state transition is accompanied by distinct changes in the molecular electronic structure that might facilitate the state readout at room temperature, as evidenced by valence spectroscopy. The non‐volatility of the high spin state up to elevated temperatures and the controllable spin bistability render the system extremely intriguing for applications in molecule‐based information storage devices.
161Tb is an interesting radionuclide for application in the treatment of neuroendocrine neoplasms' small metastases and single cancer cells because of its conversion and Auger-electron emission. Tb has coordination chemistry similar to that of Lu; therefore, like 177Lu, it can stably radiolabel DOTATOC, one of the leading peptides used for the treatment of neuroendocrine neoplasms. However, 161Tb is a recently developed radionuclide that has not yet been specified for clinical use. Therefore, the aim of the current work was to characterize and specify 161Tb and to develop a protocol for the synthesis and quality control of 161Tb-DOTATOC with a fully automated process conforming to good-manufacturing-practice guidelines, in view of its clinical use. Methods: 161Tb, produced by neutron irradiation of 160Gd in high-flux reactors followed by radiochemical separation from its target material, was characterized regarding its radionuclidic purity, chemical purity, endotoxin level, and radiochemical purity (RCP) in analogy to what is described in the European Pharmacopoeia for no-carrier-added 177Lu. In addition, 161Tb was introduced into a fully automated cassette-module synthesis to produce 161Tb-DOTATOC, as used for 177Lu-DOTATOC. The quality and stability of the produced radiopharmaceutical in terms of identity, RCP, and ethanol and endotoxin content were assessed by means of high-performance liquid chromatography, gas chromatography, and an endotoxin test, respectively. Results: 161Tb produced under the described conditions showed, as the no-carrier-added 177Lu, a pH of 1-2, radionuclidic purity and RCP of more than 99.9%, and an endotoxin level below the permitted range (175 IU/mL), indicating its appropriate quality for clinical use. In addition, an efficient and robust procedure for the automated production and quality control of 161Tb-DOTATOC with clinically applicable specifications and activity levels, that is, 1.0-7.4 GBq in 20 mL, was developed. The radiopharmaceutical's quality control was also developed using chromatographic methods, which confirmed the product's stability (RCP ≥ 95%) over 24 h. Conclusion: The current study demonstrated that 161Tb has appropriate features for clinical use. The developed synthesis protocol guarantees high yields and safe preparation of injectable 161Tb-DOTATOC. The investigated approach could be translated to other DOTA-derivatized peptides; thus, 161Tb could be successfully applied in clinical practice for radionuclide therapy.
Zirconia-supported vanadium–copper catalysts (VCux:yZr) were used for the oxidative depolymerization of softwood LignoBoost Kraft lignin (LB). Various VCux:yZr catalysts were prepared (x:y = 0:1, 1:4, 1:2, 3:4, 1:1, and 1:0) by incipient wetness impregnation, and reactions were performed in alkaline water at 150 °C under an O2 pressure of 5 bar for 10 min. ¹H–¹³C HSQC NMR spectroscopy was used for product identification and quantification. The most promising catalyst was VCu1:2Zr, giving a total monomer yield of 9 wt% and the highest selectivity for vanillin (59%). This catalyst was characterized before and after use by N2 physisorption, XRD, TGA, SEM-EDS, and XPS. Cleavage of the main interunit linkages in LB, including the β-O-4 bonds and recalcitrant C–C bonds, was also observed. The findings of this study demonstrate the potential of the V–Cu/ZrO2 catalyst system in the production of value-added aromatics from technical lignin under relatively mild conditions. This would contribute to the more sustainable use of an underutilized side-stream in forest-based industries, provided catalyst reuse can be successfully demonstrated.
During the second long shutdown period of the CERN accelerator complex (LS2, 2019-2021), several upgrade activities took place at the n_TOF facility. The most important have been the replacement of the spallation target with a next generation nitrogen-cooled lead target. Additionally, a new experimental area, at a very short distance from the target assembly (the NEAR Station) was established. In this paper, the core commissioning actions of the new installations are described. The improvement in the n_TOF infrastructure was accompanied by several detector development projects. All these upgrade actions are discussed, focusing mostly on the future perspectives of the n_TOF facility. Furthermore, some indicative current and future measurements are briefly reported.
The main objective of the EU-funded project mitigating environmentally-assisted cracking through optimisation of surface condition (MEACTOS) was to gain knowledge on the ability of different surface machining procedures to mitigate environmentally-assisted cracking (EAC) in typical light water reactor structural materials and environments. Surfaces of cold-worked (CW) type 316L austenitic stainless steel and nickel-based weld metal Alloy 182 flat tapered tensile specimens were machined using different processes. EAC initiation susceptibility of these specimens was evaluated using constant extension rate tensile (CERT) tests under simulated boiling water reactor (BWR) and pressurized water reactor (PWR) conditions and assessed using constant load experiments. More than a hundred tests were performed covering about 10 years of autoclave testing time. Only minor or no measurable improvements in EAC initiation susceptibility as a function of surface treatments (grinding or advanced machining) compared to the standard industrial face milling were demonstrated. In most cases, the stress thresholds for EAC initiation determined in constant load tests confirmed the trend obtained from CERT tests. This paper summarises the most important results and conclusions concerning the EAC initiation behaviour for the CW 316L and Alloy 182 under reducing PWR and oxidizing BWR conditions.
Fermi surfaces can undergo sharp transitions under smooth changes of parameters. Such transitions can have a topological character, as is the case when a higher-order singularity, one that requires cubic or higher-order terms to describe the electronic dispersion near the singularity, develops at the transition. When time-reversal and inversion symmetries are present, odd singularities can only appear in pairs within the Brillouin zone. In this case, the combination of the enhanced density of states that accompanies these singularities and the nesting between the pairs of singularities leads to interaction-driven instabilities. We present examples of single n=3 (monkey-saddle) singularities when time-reversal and inversion symmetries are broken. We then turn to the question of what instabilities are possible when the singularities are isolated. For spinful electrons, we find that the inclusion of repulsive interactions destroys any isolated monkey-saddle singularity present in the noninteracting spectrum by developing Stoner or Lifshitz instabilities. In contrast, for spinless electrons and at the mean-field level, we show that an isolated monkey-saddle singularity can be stabilized in the presence of short-range repulsive interactions.
Copper catalysts are attractive candidates for Hg-free vinyl chloride (VCM) production via acetylene hydrochlorination due to their non-toxic nature and high stability. However, the optimal architecture for Cu-based catalysts at the nanoscale is not yet fully understood. To address this gap, we modified the metal precursor and the annealing temperature to prepare copper nanoparticles or single atoms, either in chlorinated or ligand-free form, on an unmodified carbon support. Evaluation in the reaction reveals a remarkable convergence of the performance of all materials to the stable VCM productivity of the single-atom catalyst. In-depth characterization by advanced microscopy, quasi in situ and operando spectroscopy, and simulations uncover a reaction-induced formation of low-valent, single atom Cu(I)Cl site motif, regardless of the initial nanostructure. Various surface oxygen groups promote nanoparticle redispersion by stabilizing single atom CuClx species. The anchoring site structure does not strongly influence the acetylene adsorption energy or the crucial role they play in stabilizing key reaction intermediates. A life-cycle assessment demonstrates the potential environmental benefits of copper catalysts over state-of-the-art alternatives. Our work contributes to a better understanding of optimal metal speciation and highlights the sustainability of Cu-based catalysts for VCM production. This article is protected by copyright. All rights reserved.
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1,023 members
Xinhua Xie
  • Large Project SwissFEL
Rasmus Ischebeck
  • Department Large Research Facilities (GFA)
F. Grillo Ruggieri
  • Center for Proton Therapy (CPT)
Erik J. Berg
  • Research Department General Energy (ENE)
5232, Villigen, Switzerland
Head of institution
Prof. Dr. Joël Mesot
0041 56 310 21 11
0041 56 310 21 99