This research employs displacement fields photogrammetrically captured on the surface of a solid or structure to estimate real-time stress distributions it undergoes during a given loading period. ...The displacement fields are determined based on a series of images taken from the solid surface while it experiences deformation. Image displacements are used to estimate the deformations in the plane of the beam surface, and Poisson’s Method is subsequently applied to reconstruct these surfaces, at a given time, by extracting triangular meshes from the corresponding points clouds. With the aid of the measured displacement fields, the Boundary Element Method (BEM) is considered to evaluate stress values throughout the solid. Herein, the unknown boundary forces must be additionally calculated. As the photogrammetrically reconstructed deformed surfaces may be defined by several million points, the boundary displacement values of boundary-element models having a convenient number of nodes are determined based on an optimized displacement surface that best fits the real measured data. The results showed the effectiveness and potential application of the proposed methodology in several tasks to determine real-time stress distributions in structures.
Two polymorphs of a benzoxadiazole derivative were examined to determine the interactions leading to the formation of two distinct crystalline forms. Hirshfeld surface analysis was used to establish ...and contrast the interactions in the two samples. Fingerprints derived from the surface analysis were used to distinguish and lead the analysis in discovering the different interactions in the two crystals. π interactions, specifically, π-hole interactions with a nitro moiety, were found to play an important role in the formation of the crystal structure. Further, carbonyl interactions and π-stacking contribute to the overall relative stability of the different conformational polymorphs. Calculated energy frameworks were used to help visualize the interactions between molecules in the crystal structure, supported by an understanding of the individual interactions. The experimental data were supplemented with theoretical studies to establish a through understanding of these heterocyclic systems.
The continued success of ionic liquids in applications ranging from energy to medicine poses the challenge to rapidly find new functional ionic liquids with desirable properties while developing ...practical, scalable syntheses. As a SuFExable functionality, the sulfonyl fluoride has become widely adopted throughout the field of chemical biology due, in part, to its unique stability-reactivity pattern, highlighting the underappreciated potential of the S
VI
-F motif in materials chemistry. For the first time, we herein report the development of a set of sulfonyl fluoride-functionalized ionic liquids with considerable structural diversity
via
an efficient, modular, and orthogonal fluorosulfonylethylation procedure. The resulting SO
2
F-functionalized ionic milieu has properties consistent with its classification as ionic liquids. We employed a combination of molecular design, synthesis, computational modeling, and X-ray crystallographic studies to gain in-depth understanding of their structure-property correlations. The diversification of the SO
2
F-bearing salts is extended to include active pharmaceutical precursors, allowing for access to functional materials with
a priori
low toxicity.
New family of SO
2
F-functionalized ionic liquids.
Hantavirus pulmonary syndrome (HPS) is the most frequently reported fatal rodent-borne disease in Brazil, with the majority of cases occurring in Santa Catarina. We analysed the clinical, laboratory ...and epidemiological data of the 251 confirmed cases of HPS in Santa Catarina in 1999–2011. The number of cases ranged from 10 to 47 per year, with the highest incidences in 2004–2006. Gastrointestinal tract manifestations were found in >60% of the cases, potentially confounding diagnosis and leading to inappropriate therapy. Dyspnoea, acute respiratory failure, renal failure, increased serum creatinine and urea levels, increased haematocrits and the presence of pulmonary interstitial infiltrate were significantly more common in HPS patients who died. In addition, we demonstrated that the six cases from the midwest region of the state were associated with Juquitiba virus genotype. The case-fatality rate in this region, 19·2%, was lower than that recorded for other mesoregions. In the multivariate analysis increase of serum creatinine and urea was associated with death by HPS. Our findings help elucidate the epidemiology of HPS in Brazil, where mast seeding of bamboo can trigger rodent population eruptions and subsequent human HPS outbreaks. We also emphasize the need for molecular confirmation of the hantavirus genotype of human cases for a better understanding of the mortality-related factors associated with HPS cases in Brazil.
This paper reports the progress made at JET-ILW on integrating the requirements of the reference ITER baseline scenario with normalized confinement factor of 1, at a normalized pressure of 1.8 ...together with partially detached divertor whilst maintaining these conditions over many energy confinement times. The 2.5 MA high triangularity ELMy H-modes are studied with two different divertor configurations with D-gas injection and nitrogen seeding. The power load reduction with N seeding is reported. The relationship between an increase in energy confinement and pedestal pressure with triangularity is investigated. The operational space of both plasma configurations is studied together with the ELM energy losses and stability of the pedestal of unseeded and seeded plasmas. The achievement of stationary plasma conditions over many energy confinement times is also reported.
The replacement of unsaturation with a cyclopropane motif as a (bio)isostere is a widespread strategy in bacteria to tune the fluidity of lipid bilayers and protect membranes when exposed to adverse ...environmental conditions, e.g., high temperature, low pH, etc. Inspired by this phenomenon, we herein address the relative effect of the cyclopropanation, both cis and trans configurations, on melting points, packing efficiency, and order of a series of lipid-like ionic liquids via a combination of thermophysical analysis, X-ray crystallography, and computational modeling. The data indicate there is considerable structural latitude possible when designing highly lipophilic ionic liquids that exhibit low melting points. While cyclopropanation of the lipid-like ionic liquids provides more resistance to aerobic degradation than their olefin analogs, the impact on the melting point decrease is not as pronounced. Our results demonstrate that incorporating one or more cyclopropyl moieties in long aliphatic chains of imidazolium-based ionic liquids is highly effective in lowering the melting points of such materials relative to their counterparts bearing linear, saturated, or thioether side chains. It is shown that the cyclopropane moiety effectively disrupts packing, favoring formation of gauche conformer in the side chains, resulting in enhancement of fluidity. This was irrespective of the configuration of the methylene bridge, although marked differences in the effect of cis- and trans-monocyclopropanated ILs on the melting points were observed.
This paper presents a generalized formulation to describe nonuniform torsion in composite bars with variable cross section including higher-order warping modes. In that, the boundary-element ...subregion-by-subregion (BE SBS) technique is applied to determine the warping modes for cross sections constituted of any number of different materials. The distribution of the nonuniform warping along the axis is taken into account by multiplying the warping modes by derivatives of the associated twist angle functions. A new process based on the weighted residual method is proposed to solve the resulting global equilibrium equations. One also makes generic comments on the solution of the local coupled boundary-value problems (BVPs), which encompasses preconditioned Krylov solvers (embedded in the BE SBS technique), discontinuous boundary elements, and efficient (low-order) quadratures for singular and nearly-singular integrals. Efficiency and robustness of the technique are verified by comparing the present results with highly accurate 3D responses.
We prepared dispersible graphene-type carbon powders with metal halide-ionic liquids as the carbon source and Magadiite, a layered sodium silicate, as the template. The metal halide has a major ...impact on the graphene yield, ordering of the carbon lattice, and adsorption properties.
Abstract
This paper is a written summary of an overview oral presentation given at the 1st Spanish Fusion High Performance Computer (HPC) Workshop that took place on the 27 November 2020 as an online ...event. Given that over the next few years ITER
24
24
ITER (‘The Way’ in Latin) is the world’s largest tokamak under construction in the south of France: a magnetic fusion device that has been designed to prove the feasibility of fusion as a large-scale and carbon-free source of energy (
https://www.iter.org/
).
will move to its operation phase and the European-DEMO design will be significantly advanced, the EUROfusion consortium has initiated a coordination effort in theory and advanced simulation to address some of the challenges of the fusion research in
Horizon EUROPE
(2021–2027), i.e. the next EU Framework Programme for Research and Technological Development. This initiative has been called E-TASC, which stands for EUROfusion-Theory and Advanced Simulation Coordination. The general and guiding principles of E-TASC are summarized in this paper. In addition, an overview of the scientific results obtained in the pilot phase (2019–2020) of E-TASC are provided while highlighting the importance of the required progress in computational methods and HPC techniques. In the initial phase, five pilot theory and simulation tasks were initiated: towards a validated predictive capability of the low to high transition and pedestal physics; runaway electrons in tokamak disruptions in the presence of massive material injection; fast code for the calculation of neoclassical toroidal viscosity in stellarators and tokamaks; development of a neutral gas kinetics modular code; European edge and boundary code for reactor-relevant devices. In this paper, we report on recent progress made by each of these projects.
The type I ELMy H-mode is the baseline operating scenario for ITER. While it is known that the type I edge-localized mode (ELM) ultimately results from the peeling-ballooning instability, there is ...growing experimental evidence that a mode grows up before the ELM crash that may modify the edge plasma, which then leads to the ELM event due to the peeling-ballooning mode. The triggered mode results in the release of a large number of particles and energy from the core plasma but the precise mechanism by which these losses occur is still not fully understood and hence makes predictions for future devices uncertain. Recent progress in understanding the processes that trigger type I ELMs and the size of the resultant energy loss are reviewed and compared to experimental data and ideas for further development are discussed.
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