bluuebunny/crossref_metadata_2025_split huggingface dataset:
Controlling Spin‐Correlated Radical Pairs with Donor–Acceptor Dyads: A New Concept to Generate Reduced Metal Complexes for More Efficient Photocatalysis
Authors: Neumann Svenja , Wenger Oliver S. , Kerzig Christoph 
Published: December 2020

AbstractOne‐electron reduced metal complexes derived from photoactive ruthenium or iridium complexes are important intermediates for substrate activation steps in photoredox catalysis and for the photocatalytic generation of solar fuels. However, owing to the heavy atom effect, direct photochemical pathways to these key intermediates suffer from intrinsic efficiency problems resulting from rapid geminate recombination of radical pairs within the so‐called solvent cage. In this study, we prepared and investigated molecular dyads capable of producing reduced metal complexes via an indirect pathway relying on a sequence of energy and electron transfer processes between a Ru complex and a covalently connected anthracene moiety. Our test reaction to establish the proof‐of‐concept is the photochemical reduction of ruthenium(tris)bipyridine by the ascorbate dianion as sacrificial donor in aqueous solution. The photochemical key step in the Ru‐anthracene dyads is the reduction of a purely organic (anthracene) triplet excited state by the ascorbate dianion, yielding a spin‐correlated radical pair whose (unproductive) recombination is strongly spin‐forbidden. By carrying out detailed laser flash photolysis investigations, we provide clear evidence for the indirect reduced metal complex generation mechanism and show that this pathway can outperform the conventional direct metal complex photoreduction. The further optimization of our approach involving relatively simple molecular dyads might result in novel photocatalysts that convert substrates with unprecedented quantum yields.
Economies of Scale – Agitator Technology for World‐Scale Plants
Authors: Himmelsbach Werner , Gezork Klaus , Keller Wolfgang , Last Wolfgang , Multner Benjamin 
Published: December 2020

AbstractOver the past 35 years, the cost benefit of the economies of scale has led in some industrial production processes to a more than tenfold increase in reactor volume. The article highlights this trend with the focus on three industrial examples: PET production, pressure oxidizing in the mining industry, and fermentation. It gives background information about the current trend and shows industrial examples of the world's largest plants, often referred to as world‐scale plants with their specific characteristics, challenges, and mixing and engineering solution.
Measurement of Relative Electrostatic Potential Difference for Coalescence Modeling
Authors: Leleu David , Pfennig Andreas 
Published: December 2020

AbstractCoalescence is strongly affected by trace components. Studies suggest the usage of the Derjaguin‐Landau‐Verwey‐Overbeek force in coalescence modeling. Thus, data regarding the electrostatic potential are needed. Determination of the partition coefficient of a charged dye dissolved in salt‐containing two‐phase systems allows to evaluate the electrostatic potential difference relative to a reference system by evaluation with the extended Albertsson model. The corresponding first settling tests show the strong effect of the relative electrostatic potential difference on the dispersion behavior.
Plant‐wide optimization based on interval number for beneficiation and metallurgy
Authors: Yuan Qingyun , Liu Tan , Wang Yonggang , Wang Lina 
Published: December 2020

AbstractConsidering the difficulty of accurate online‐measurement of some key variables in the plant‐wide process of beneficiation and metallurgy, the quantitative models of some procedures are difficult to establish and the plant‐wide optimization control based on the quantitative models is difficult to realize. To address the problem, a plant‐wide optimization method based on interval numbers is proposed. Firstly, through analyzing the plant‐wide process of beneficiation and metallurgy, the framework of plant‐wide optimization based on interval number is given. Secondly, according to expert knowledge and the site workers' experience, the fuzzy qualitative model of the flotation process is established. Combining the quantitative model of the subsequent metallurgy process with the qualitative model of the flotation process, the plant‐wide optimization problem of beneficiation and metallurgy is established with the maximum economic benefits as the objective. Thirdly, for each output mode of the fuzzy qualitative model, interval number is used to represent the key variables that cannot be measured online, and combining the optimization algorithm based on interval number with the hierarchical decomposition optimization method, an optimization method is proposed to realize the plant‐wide optimization of beneficiation and metallurgy. Finally, compared with the conventional plant‐wide optimization method and the original hierarchical decomposition optimization method, the simulation results show that the proposed optimization method has a wider applicability, especially with its advantages in solving optimization problems with uncertainty.
Gas‐liquid‐liquid flow patterns and extraction in a rotating microchannel extractor
Authors: Fan Chunxin , Ma Rui , Wang Yubin , Luo Jianhong , Komarneni Sridhar 
Published: December 2020

AbstractThe flow patterns of gas‐liquid‐liquid three‐phase fluids in the rotating microchannel extractor (RME) were studied in this paper. The kerosene‐water system without mass transfer and the 2%P507‐22%NaH2PO4 system with mass transfer were considered. The influence of interfacial tension, microchannel structure, and rotation rate on three‐phase flow patterns were investigated. Eight different flow patterns such as droplet‐continuous flow, long droplet‐continuous flow, filiform parallel‐continuous flow, filiform parallel‐filiform parallel flow, small droplet‐continuous flow, filiform parallel‐small droplet flow, small droplet‐small droplet flow, and continuous‐filiform parallel flow were observed. The results showed that the proposed universal flow pattern map can effectively predict the flow patterns of the two systems and the small droplet‐small droplet flow has the best effect of extracting Fe3+ from the 2%P507‐22%NaH2PO4 system. The traditional first‐order equilibrium extraction efficiency was 102% while the percentage extraction was up to 85% (14.4 mg/L) after one stage extraction and about 97.9% (2.0 mg/L) after two‐stage extraction.
Use of risk scores to identify lower and higher risk subsets among COMPASS‐eligible patients with chronic coronary syndromes. Insights from the CLARIFY registry
Authors: Darmon Arthur , Ducrocq Gregory , Jasilek Adam , Feldman Laurent , Sorbets Emmanuel , Ferrari Roberto , Ford Ian , Tardif Jean‐Claude , Tendera Michal , Fox Kim M. , Steg Philippe Gabriel 
Published: December 2020

AbstractBackgroundThe COMPASS trial showed a reduction of ischemic events with low‐dose rivaroxaban and aspirin in chronic coronary syndromes (CCS) compared with aspirin alone, at the expense of increased bleeding.HypothesisThe CHA2DS2VaSc Score, REACH Recurrent Ischemic (RIS), and REACH Bleeding Risk Score (BRS) could identify patients with a favorable trade‐off between ischemic and bleeding events, among COMPASS‐eligible patients.MethodsWe identified the COMPASS‐eligible population within the CLARIFY registry (>30.000 patients with CCS). High‐bleeding risk patients (REACH BRS > 10) were excluded, as in the COMPASS trial. Patients were categorized as low (0–1) or high (≥ 2) CHA2DS2VaSc; low (0–12) or intermediate (13–19) REACH RIS, and low (0–6) or intermediate (7–10) REACH BRS. Ischemic outcome was the composite of cardiovascular death, myocardial infarction or stroke. Bleeding was defined as serious bleeding (haemorrhagic stroke, hospitalization for bleeding, transfusion).ResultsThe COMPASS‐eligible population comprised 5.142 patients with ischemic and bleeding outcome of 2.3 (2.1–2.5) and 0.5 (0.4–0.6) per 100 patient‐years, respectively. Patients with intermediate REACH RIS (n = 1934 [37.6%]) had the higher ischemic risk (3.0 [2.6–3.4]) with similar bleeding risk (0.5 [0.4–0.7]) as the overall population. Patients with low CHA2DS2VaSc (n = 229 [4.4%]) had a very low ischemic risk (0.6 [0.3–1.3]) with similar bleeding risk (0.5 [0.2–1.1]).ConclusionsIntermediate REACH RIS identified potential optimal candidates for adjunction of low‐dose rivaroxaban while patients with low CHA2DS2VaSc score .appears unlikely to benefit from the COMPASS regimen. None of the three risk scores predicted the occurrence of serious bleeding.
Getting a Grip on the Undrugged: Targeting β‐Catenin with Fragment‐Based Methods
Authors: Kessler Dirk , Mayer Moriz , Zahn Stephan K. , Zeeb Markus , Wöhrle Simon , Bergner Andreas , Bruchhaus Jens , Ciftci Tuncay , Dahmann Georg , Dettling Maike , Döbel Sandra , Fuchs Julian E. , Geist Leonhard , Hela Wolfgang , Kofink Christiane , Kousek Roland , Moser Franziska , Puchner Teresa , Rumpel Klaus , Scharnweber Maximilian , Werni Patrick , Wolkerstorfer Bernhard , Breitsprecher Dennis , Baaske Philipp , Pearson Mark , McConnell Darryl B. , Böttcher Jark 
Published: December 2020

AbstractAberrant WNT pathway activation, leading to nuclear accumulation of β‐catenin, is a key oncogenic driver event. Mutations in the tumor suppressor gene APC lead to impaired proteasomal degradation of β‐catenin and subsequent nuclear translocation. Restoring cellular degradation of β‐catenin represents a potential therapeutic strategy. Here, we report the fragment‐based discovery of a small molecule binder to β‐catenin, including the structural elucidation of the binding mode by X‐ray crystallography. The difficulty in drugging β‐catenin was confirmed as the primary screening campaigns identified only few and very weak hits. Iterative virtual and NMR screening techniques were required to discover a compound with sufficient potency to be able to obtain an X‐ray co‐crystal structure. The binding site is located between armadillo repeats two and three, adjacent to the BCL9 and TCF4 binding sites. Genetic studies show that it is unlikely to be useful for the development of protein–protein interaction inhibitors but structural information and established assays provide a solid basis for a prospective optimization towards β‐catenin proteolysis targeting chimeras (PROTACs) as alternative modality.
Triage process for the assessment of coronavirus disease 2019‐positive patients with cancer: The ONCOVID prospective study
Authors: Indini Alice , Cattaneo Monica , Ghidini Michele , Rijavec Erika , Bareggi Claudia , Galassi Barbara , Gambini Donatella , Ceriani Rosalia , Ceriotti Ferruccio , Berti Emilio , Grossi Francesco 
Published: December 2020

BackgroundPatients with cancer are considered at high risk for the novel respiratory illness coronavirus disease 2019 (COVID‐19). General measures to keep COVID‐19–free cancer divisions have been adopted worldwide. The objective of this study was to evaluate the efficacy of triage to identify COVID‐19 among patients with cancer.MethodsFrom March 20 to April 17, 2020, data were collected from patients who were treated or followed at the authors' institution in a prospective clinical trial. The primary endpoint was to estimate the cumulative incidence of COVID‐19–positive patients who were identified using a triage process through the aid of medical and patient questionnaires. Based on a diagnostic algorithm, patients with suspect symptoms underwent an infectious disease specialist's evaluation and a COVID‐19 swab. Serologic tests were proposed for patients who had symptoms or altered laboratory tests that did not fall into the diagnostic algorithm but were suspicious for COVID‐19.ResultsOverall, 562 patients were enrolled. Six patients (1%) were diagnosed with COVID‐19, of whom 4 (67%) had the disease detected through telehealth triage, and 2 patients (33%) without suspect symptoms at triage had the disease detected later. Seventy‐one patients (13%) had suspect symptoms and/or altered laboratory tests that were not included in the diagnostic algorithm and, of these, 47 patients (73%) underwent testing for severe acute respiratory syndrome coronavirus 2 antibody: 6 (13%) were positive for IgG (n = 5) or for both IgM and IgG (n = 1), and antibody tests were negative in the remaining 41 patients.ConclusionsThe triage process had a positive effect on the detection of COVID‐19 in patients with cancer. Telehealth triage was helpful in detecting suspect patients and to keep a COVID‐19–free cancer center. The overall incidence of COVID‐19 diagnosis (1%) and antibody positivity (13%) in patients with suspect symptoms was similar to that observed in the general population.
Designing low‐diameter interconnection networks with multi‐ported host‐switch graphs
Authors: Yasudo Ryota , Nakano Koji , Koibuchi Michihiro , Matsutani Hiroki , Amano Hideharu 
Published: December 2020

SummaryA host‐switch graph was originally proposed as a graph that represents a network topology of a computer systems with 1‐port host computers and‐port switches. It has been studied from both theoretical and practical aspects in terms of the diameter, the average shortest path length, and the performance of real applications. In recent high‐performance computing systems, however, a host computer is connected to multiple switches by using InfiniBand, NVSwitch, or Omni‐Path, and consequently they provide high bandwidths. Since a host‐switch graph cannot represent such systems, this article extends a host‐switch graph so that it can represent such systems. As a result, a host‐switch graph can include multi‐ported hosts. Furthermore, we propose to use multi‐port hosts for reducing the diameter. We show that the diameter minimization is equivalent to solving the degree diameter problem for bipartite graphs of diameter three. Our experimental results show that we can drastically reduce the diameter as well as increasing the bandwidth and improves performance of MPI applications by up to 162% as compared with networks with single‐ported hosts.
A framework for fostering transparency in shared artificial intelligence models by increasing visibility of contributions
Authors: Barclay Iain , Taylor Harrison , Preece Alun , Taylor Ian , Verma Dinesh , de Mel Geeth 
Published: December 2020

AbstractIncreased adoption of artificial intelligence (AI) systems into scientific workflows will result in an increasing technical debt as the distance between the data scientists and engineers who develop AI system components and scientists, researchers and other users grows. This could quickly become problematic, particularly where guidance or regulations change and once‐acceptable best practice becomes outdated, or where data sources are later discredited as biased or inaccurate. This paper presents a novel method for deriving a quantifiable metric capable of ranking the overall transparency of the process pipelines used to generate AI systems, such that users, auditors and other stakeholders can gain confidence that they will be able to validate and trust the data sources and contributors in the AI systems that they rely on. The methodology for calculating the metric, and the type of criteria that could be used to make judgements on the visibility of contributions to systems are evaluated through models published at ModelHub and PyTorch Hub, popular archives for sharing science resources, and is found to be helpful in driving consideration of the contributions made to generating AI systems and approaches toward effective documentation and improving transparency in machine learning assets shared within scientific communities.
C−C Coupling Reactions for the Synthesis of Two‐Dimensional Conjugated Polymers
Authors: Wen Ju , Zhu Ling , Li Ming 
Published: December 2020

AbstractExtension of conjugated polymers from 1D to 2D can not only significantly enhance the dissociation of charge and excitons, but also induce other advantages, such as high in‐plane mechanical strength, large specific surface area and porosity, and more active centers. 2D conjugated polymers can be divided into C−C bonded 2D polymers based on C−C coupling reactions, and heteroatomic bonded 2D polymers based on reversible heteroatom coupling reactions. C−C bonded 2D polymers are generally more stable than heteroatomic bonded 2D polymers as the latter bonds are easily hydrolyzed. This Review mainly summarizes C−C coupling reactions that are suitable for synthesizing 2D conjugated polymers, and the properties of these 2D conjugated polymers are also introduced.
Craniofacial growth predictors for class II and III malocclusions: A systematic review
Authors: Jiménez‐Silva Antonio , Carnevali‐Arellano Romano , Vivanco‐Coke Sheilah , Tobar‐Reyes Julio , Araya‐Díaz Pamela , Palomino‐Montenegro Hernán 
Published: December 2020

AbstractObjectiveTo evaluate the validity of craniofacial growth predictors in class II and III malocclusion.Material and methodsAn electronic search was conducted until August 2020 in PubMed, Cochrane Library, Embase, EBSCOhost, ScienceDirect, Scopus, Bireme, Lilacs and Scielo including all languages. The articles were selected and analyzed by two authors independently and the selected studies was assessed using the 14‐item Quality Assessment Tool for Diagnostic Accuracy Studies (QUADAS‐2). The quality of evidence and strength of recommendation was assessed by the GRADE tool.ResultsIn a selection process of two phases, 10 articles were included. The studies were grouped according to malocclusion growth predictor in (1) class II (n = 4); (2) class III (n = 5) and (3) class II and III (n = 1). The predictors were mainly based on data extracted from cephalometries and characterized by: equations, structural analysis, techniques and computer programs among others. The analyzed studies were methodologically heterogeneous and had low to moderate quality. For class II malocclusion, the predictors proposed in the studies with the best methodological quality were based on mathematical models and the Fishman system of maturation assessment. For class III malocclusion, the Fishman system could provide adequate growth prediction for short‐ and long‐term.ConclusionsBecause of the heterogeneity of the design, methodology and the quality of the articles reviewed, it is not possible to establish only a growth prediction system for class II and III malocclusion. High‐quality cohort studies are needed, well defined data extraction from cephalometries, radiographies and clinical characteristics are required to design a reliable predictor.
The impact of vaping on periodontitis: A systematic review
Authors: Figueredo Carlos Alberto , Abdelhay Nancy , Figueredo Carlos Marcelo , Catunda Raisa , Gibson Monica Prasad 
Published: December 2020

AbstractBackground and objectiveWhile tobacco cigarette smoking has been proven to be a risk factor for periodontitis, limited information is available regarding vaping, a new alternative to smoking that has been branded as less harmful. Several important in vitro studies have shown that vaping has a similarly damaging effect as cigarette smoking on the health of the periodontium. However, a comprehensive review is lacking in this field. Therefore, we aimed to systematically review the literature about the impact of vaping on periodontitis.MethodsThe research question was created using the PICOs format. A systematic search of the following electronic databases was performed up to March 2020: Medline, Embase, PubMed, Cochrane, and grey literature. Human studies that assessed periodontal status (plaque index, bleeding on probing, clinical attachment loss, marginal bone loss, and probing depth) in e‐cigarette users compared to non‐smokers (control group) were assessed based on an estimate of fixed effects. The weights of the studies were calculated based on their risks of bias.ResultsAfter duplicates were removed, 1,659 studies were screened and 8 case–control studies that investigated the relationship between vaping and periodontal parameters in humans were selected after their risk of bias assessment. Estimated effects of vaping after weighting results based on their standard deviation showed increased plaque, marginal bone loss, clinical attachment loss, pocket depth, and reduced bleeding on probing.ConclusionThis study concluded that there is not enough evidence to fully characterize the impacts of vaping on periodontitis. However, within the limitations of our review and the selected included studies, the available results point to increased destruction of the periodontium leading to the development of the disease.
Synthesis of a Stable Solid Acid Catalyst from Chloromethyl Polystyrene through a Simple Sulfonation for Pretreatment of Lignocellulose in Aqueous Solution
Authors: Hu Jinke , Wang Qiong , Wang Wen , Xu Zihan , Fu Juan , Xu Qingli , Wang Zhongming , Yuan Zhenhong , Shen Fei , Qi Wei 
Published: December 2020

AbstractA stable solid acid catalyst, SCPR140‐1, was synthesized from chloromethyl polystyrene resin (CPR) and used for catalytic pretreatment of corncob in aqueous solution. Under the optimized pretreatment condition, 73.07 % of xylose was directly obtained, and the enzymatic digestibility of treated residue reached up to 94.65 %, indicating that the SCPR140‐1 had high selectivity for xylose production and effectively deconstructed the structure of corncob. The −CH2Cl group of CPR was substituted by −SO3H through the sulfonation, and the −SO3H was stably bound on the catalyst during the pretreatment process. Compared with other similar reports, the SCPR140‐1 was not only synthesized through a simpler process but also had a more stable catalytic activity during multiple recycling runs.
Reducing Energy Loss in Organic Solar Cells by Changing the Central Metal in Metalloporphyrins
Authors: Cuesta Virginia , Singhal Rahul , de la Cruz Pilar , Sharma Ganesh D. , Langa Fernando 
Published: December 2020

AbstractThe effect of central donor core on the properties of A‐π‐D‐π‐A donors, where D is a porphyrin macrocycle, cyclopenta[2,1‐b:3,4‐b’]dithiophene is the π bridge, and A is a dicyanorhodanine terminal unit, was investigated for the fabrication of the organic solar cells (OSCs), along [6,6]‐phenyl‐C71‐butyric acid methyl ester (PC71BM) as electron acceptor. A new molecule consisting of Ni‐porphyrin central donor core (VC9) showed deep HOMO energy level and OSCs based on optimized VC9:PC71BM realized overall power conversion efficiency (PCE) of 10.66 % [short‐circuit current density (JSC)=15.48 mA/cm2, fill factor (FF)=0.65] with high open circuit voltage (VOC) of 1.06 V and very low energy loss of 0.49 eV, whereas the Zn‐porphyrin analogue VC8:PC71BM showed PCE of 9.69 % with VOC of 0.89 V, JSC of 16.25 mA/cm2 and FF of 0.67. Although the OSCs based on VC8 showed higher JSC in comparison to VC9, originating from the broader absorption profile of VC8 that led to more exciton generation, the higher value of PCE of VC9 is owing to the higher VOC and reduced energy loss.