bluuebunny/crossref_metadata_2025_split huggingface dataset:
Strain‐Release‐Driven Friedel–Crafts Spirocyclization of Azabicyclo[1.1.0]butanes
Authors: Tyler Jasper L. , Noble Adam , Aggarwal Varinder K. 
Published: November 2021

AbstractThe identification of spiro N‐heterocycles as scaffolds that display structural novelty, three‐dimensionality, beneficial physicochemical properties, and enable the controlled spatial disposition of substituents has led to a surge of interest in utilizing these compounds in drug discovery programs. Herein, we report the strain‐release‐driven Friedel–Crafts spirocyclization of azabicyclo[1.1.0]butane‐tethered (hetero)aryls for the synthesis of a unique library of azetidine spiro‐tetralins. The reaction was discovered to proceed through an unexpected interrupted Friedel–Crafts mechanism, generating a highly complex azabicyclo[2.1.1]hexane scaffold. This dearomatized intermediate, formed exclusively as a single diastereomer, can be subsequently converted to the Friedel–Crafts product upon electrophilic activation of the tertiary amine, or trapped as a Diels–Alder adduct in one‐pot. The rapid assembly of molecular complexity demonstrated in these reactions highlights the potential of the strain‐release‐driven spirocyclization strategy to be utilized in the synthesis of medicinally relevant scaffolds.
Preparation and properties of CNTs loaded bisphenol F epoxy nanocomposites modified by noncovalent dispersant and nonionic surfactant
Authors: Du Bin , Xue Daodao , Luo Rubai , Yang Kenan , Li Huailin , Zhou Shisheng 
Published: November 2021

AbstractEpoxy resin is one of the most important matrix materials in the field of high performance composites. Its mechanical strength, toughness, and thermal stability are very important to the properties of composites. In this paper, the improvement of epoxy resin properties by carbon nanotubes (CNTs) is mainly studied. First, aniline trimer (AT) and polyethylene glycol octyl phenyl ether (Triton X‐100) are combined to modify CNTs. Then the dispersed CNTs (treated‐CNTs) are used to prepare bisphenol F epoxy nanocomposites. The dispersion of CNTs and fracture surface of composites are analyzed by SEM and TEM. The combination of AT and Triton X‐100 with CNTs is analyzed by UV–vis and FTIR. The mechanical, thermodynamic, tribological properties, and crosslinking density changes of epoxy composites are evaluated. The results show that AT and Triton X‐100 are successfully bonded to the surface of CNTs. The dispersion effect of treated‐CNTs in the composites is better than that of the original CNTs, which have a better reinforcing and toughening effect on the composites. The introduction of treated‐CNT reduces the crosslinking density and glass transition temperature of the composites, but does not affect the thermal stability of the composites before 300°C.
Optimization of the enzymatic butanolysis of jatropha oil for biodiesel production using Eversa
Authors: Acherki Hassan , Bouaid Abderrahim , Marchetti Jorge Mario 
Published: November 2021

AbstractThe use of non‐edible oils for energy production is attracting increasing attention, with a particular focus on those oils that can be produced from plants growing in non‐arable areas. Among the possible alternatives, oils with high free fatty acid content, such as jatropha, have shown great potential. The optimization of jatropha oil in the presence of a bio‐based alcohol (butanol) was investigated for the production of biodiesel using a commercial enzyme (Eversa from Novozymes). The optimization was conducted by changing the reaction temperature and the amount of catalyst, with a 6:1 butanol/oil molar ratio, while the reaction time was set to 60 min. The optimal result was found at the highest reaction temperature (42 °C) and the highest catalyst amount (9.79%), with a biodiesel yield of 83%. A second optimization was conducted, allowing the time to run for up to 8 h. Here the final biodiesel produced was in line with the EU14214 standards, fulfilling all the requirements with the exception of the requirement for oxidation stability. In addition to fulfilling most of the EU14214 standards, the cost of this new enzyme is lower than that of other commercial alternatives. Results show that biodiesel produced using butanol as alcohol in the transesterification process improved cold flow properties in terms of cloud point (CP), pour point (PP), and cold filter plugging point (CFPP). © 2021 The Authors. Biofuels, Bioproducts and Biorefining published by Society of Industrial Chemistry and John Wiley & Sons Ltd.
Delamination in rotator cuff tears: Explanation of etiology through anatomical dissection
Authors: Schwarz Gilbert M. , Nitschke Tobias , Hirtler Lena 
Published: November 2021

AbstractThe prognostic significance of delaminated rotator cuff tears remains controversial. However, as the surgical goal is to maximize the contact area between layers, the macroscopic appearance of partial delaminated rotator cuff tears is essential. The aim of this anatomical study was to investigate the morphology of delaminated rotator cuff tears. We hypothesized that delamination zones at the intersection of the supraspinatus and infraspinatus tendon fibers are the origin of articular‐side degenerative rotator cuff tears. Forty anatomical specimens were evaluated in this study. The supraspinatus and infraspinatus muscles were dissected, the origins were meticulously worked out and followed to their insertions at the humeral head. Fiber exchanges, overlays and delamination zones between the supraspinatus and infraspinatus muscles were photographically documented and measured. Delamination of rotator cuff tears can be classified into articular‐side and bursal‐side tears. The articular‐layer consists of capsuloligamentous tissue, which included the rotator‐cable/rotator‐crescent complex, the joint capsule and a small part of the supraspinatus tendon. The bursal‐side layer represents the tendinous tissue, which consists of the parallel, tendinous parts of the supraspinatus and infraspinatus muscles. Delamination of rotator cuff tears can be classified into articular‐side and bursal‐side tears. Present model of degenerative tears might explain the high prevalence of articular‐side tears, which expand into the rotator‐cable/rotator‐crescent complex. It may be important for surgeons to incorporate these anatomical findings and considerations into the surgical planning.
Three‐year outcome of directional atherectomy and drug coated balloon for the treatment of common femoral artery steno‐occlusive lesions
Authors: Cioppa Angelo , Franzese Michele , Gerardi Donato , Pucciarelli Armando , Popusoi Grigore , Stabile Eugenio , Salemme Luigi , Sada Lidia , Verdoliva Sebastiano , Burattini Osvaldo , Fimiani Luigi , Ferrone Marco , Di Gioia Giuseppe , Leone Attilio , Esposito Giovanni , Tesorio Tullio 
Published: November 2021

AbstractBackgroundEndarterectomy is considered the gold standard therapy for common femoral artery (CFA) steno‐occlusive lesions, but a significant risk of perioperative mortality and complications has been reported.ObjectiveAim of this study is to evaluate the efficacy at a long‐term follow‐up of patients with CFA steno‐occlusive lesions treated with directional atherectomy and drug coated balloon (DCB).Material and methodsIn this single‐center registry, 78 patients (male: 80.7%; age: 71 ± 15 years; occlusions: 25%) with 80 CFA lesions were included, with 39.7% of them undergoing directional atherectomy and drug coated balloon due to critical limb ischemia and 60.3% due to lower‐limb intermittent claudication. The long‐term follow‐up was completed by 75 patients (3 years).The 31 patients with critical ischemia (39.7%) were further subdivided into 20 (25.6%) patients with pain at rest and 11 (14.1%) with trophic changes, ulcers and/or tissue loss.We considered the primary and the secondary outcome, referring, respectively to peak systolic velocity ratio (PSVR) ≥ 2.4 on duplex or > 50% stenosis on digital subtraction angiography at 36 months and to clinically driven target lesion revascularization at 36 months.ResultsThe primary and secondary outcome was obtained in 84% and 86.7% of patients, at 36 months of follow up. Bailout stenting was necessary in 6/80 cases (7.5%) for suboptimal result. Freedom from MALE was obtained in 98.6% of patients.ConclusionsThese results confirm that directional atherectomy and drug coated balloon strategy for the treatment of CFA lesions is effective at a long‐term follow‐up and could be considered as a good alternative to surgery.
Fe‐ZIF8 Coating Cu Foil Derived Carbon as A pH‐Universal Electrocatalyst for Efficient Oxygen Reduction Reaction
Authors: Yang Haichao , Xie Ao , Tang Yang , Wang Zixiang , Zhang Jinpeng , Kong Lingpo , Song Peng , Sun Yanzhi , Yang Xiaojin , Wan Pingyu 
Published: November 2021

AbstractIt is a great challenge to fabricate highly efficient pH‐universal electrocatalysts for oxygen reduction reaction (ORR). Herein, a facile strategy, which includes coating the Fe modified ZIF8 on Cu foil and in situ pyrolysis to evaporate and dope Cu into the MOF derived carbon, is developed to fabricate Fe/Cu−N co‐doped carbon material (Cu/Fe−NC). Profiting from the modulated electron distribution and textual properties, well‐designed Cu/Fe−NC exhibits superior half‐wave potential (E1/2) of 0.923 V in alkaline, 0.757 V in neutral and comparable 0.801 V in acid electrolytes, respectively. Furthermore, the ultralow peroxides yield of ORR demonstrates the high selectivity of Cu/Fe−NC in full pH scale electrolytes. As expected, the self‐made alkaline and neutral zinc‐air batteries equipped with Cu/Fe−NC cathode display excellent discharge voltages, outstanding peak power densities and remarkable stability. This work opens a new way to fabricate highly efficient and pH‐universal electrocatalysts for ORR through strategy of Fe/Cu−N co‐doping, Cu foil evaporation and carbon defects capture.
How to Leverage AI to Benefit the Chemical Industry
Authors: Linchevski Chen 
Published: November 2021

AbstractThe chemical industry has at least as much to gain from applying AI tools as any other vertical, but it possesses its own unique challenges and obstacles that handicap the successful implementation of AI. Herein, the difficulties in applying AI to chemical plants are addressed and the importance of a cognitive layer is explained, which delivers context for AI tools and enables implementation.
Reverse Intersystem Crossing of Single Deuterated Perylene Molecules in a Dibenzothiophene Matrix
Authors: Smit Robert , Ristanović Zoran , Kozankiewicz Bolesław , Orrit Michel 
Published: November 2021

AbstractIntersystem crossing to the long‐lived metastable triplet state is often a strong limitation on fluorescence brightness of single molecules, particularly for perylene in various matrices. In this paper, we report on a strong excitation‐induced reverse intersystem crossing (rISC), a process where single perylene molecules in a dibenzothiophene matrix recover faster from the triplet state, turning into bright emitters at saturated excitation powers. With a detailed study of single‐molecule fluorescence autocorrelations, we quantify the effect of rISC. The intrinsic lifetimes found for the two effective triplet states (8.5±0.4 ms and 64±12 ms) become significantly shorter, into the sub‐millisecond range, as the excitation power increases and fluorescence brightness is ultimately enhanced at least fourfold. Our results are relevant for the understanding of triplet state manipulation of single‐molecule quantum emitters and for markedly improving their brightness.
Revisiting the valuation of deposit insurance
Authors: Chang Chuang‐Chang , Chung San‐Lin , Ho Ruey‐Jenn , Hsiao Yu‐Jen 
Published: November 2021

AbstractThis study proposes a framework for pricing deposit insurance that evaluates the effect of depositor preference laws and the issuance of contingent capital bonds. Four main findings emerge from this study. First, traditional option pricing models of deposit insurance overestimate insurance premiums. Second, only large issuances of contingent capital bonds decrease deposit insurance premiums under depositor preference. Third, the issuance of contingent capital bonds can partially offset banks' excessive risk‐taking caused by regulatory forbearance. Finally, although large banks have implied too‐big‐to‐fail risks, the deposit insurer's costs from large banks are not nearly as high as reported in previous studies.
Genetically determined cutaneous nevi and risk of cancer
Authors: Dusingize Jean Claude , Law Matthew H. , Pandeya Nirmala , Neale Rachel E. , Ong Jue‐Sheng , MacGregor Stuart , Whiteman David C. , Olsen Catherine M. 
Published: November 2021

AbstractNumerous epidemiologic studies have reported positive associations between higher nevus counts and internal cancers. Whether this association represents a true relationship or is due to bias or confounding by factors associated with both nevus counts and cancer remains unclear. We used germline genetic variants for nevus count to test whether this phenotypic trait is a risk‐marker for cancer. We calculated polygenic risk scores (PRS) for nevus counts using individual‐level data in the UK Biobank (n = 394 306) and QSkin cohort (n = 17 427). The association between the nevus PRS and each cancer site was assessed using logistic regression adjusted for the effects of age, sex and the first five principal components. In both cohorts, those in the highest nevus PRS quartile had higher risks of melanoma than those in the lowest quartile (UK Biobank odds ratio [OR] 1.42, 95% confidence interval [CI]: 1.29‐1.55; QSkin OR 1.58, 95% CI: 1.29‐1.94). We also observed increases in risk of basal cell carcinoma (BCC) and squamous cell carcinoma (SCC) associated with higher nevus PRS quartiles (BCC UK Biobank OR 1.38, 95% CI: 1.33‐1.44; QSkin OR 1.20, 95% CI: 1.05‐1.38 and SCC UK Biobank OR 1.41, 95% CI: 1.28‐1.55; QSkin OR 1.44, 95% CI: 1.19‐1.77). We found no consistent evidence that nevus count PRS were associated with risks of developing internal cancers. We infer that associations between nevus counts and internal cancers reported in earlier observational studies arose because of unmeasured confounding or other biases.
Production of both l‐ and d‐ N‐acyl‐homoserine lactones by Burkholderia cepacia and Vibrio fischeri
Authors: Portillo Abiud E. , Readel Elizabeth , Armstrong Daniel W. 
Published: November 2021

AbstractQuorum sensing (QS) is a complex process in which molecules, such as l‐N‐acyl‐homoserine lactones (l‐AHLs), are produced as essential signaling molecules allowing bacteria to detect and respond to cell population density by gene regulation. Few studies have considered the natural production and role of the opposite enantiomers, d‐AHLs. In this work, production of d,l‐AHLs by Burkholderia cepacia and Vibrio fischeri was monitored over time, with significant amounts of d‐AHLs detected. Bioluminescence of V. fischeri was observed with maximum bioluminescence correlating with the maximum concentrations of both l‐ and d‐ octanoyl‐homoserine lactones (l‐ and d‐OHL). l‐Methionine, a precursor to l‐AHLs, was examined via supplementation studies conducted by growing three parallel cultures of B. cepacia in M9 minimal media with added l‐, d‐, or d,l‐methionine and observing their effect on the production of d,l‐AHL by B. cepacia. The results show that addition of any methionine (l‐, d‐, or d,l‐) does not affect the overall ratio of l‐ to d‐AHLs, that is d‐AHL production was not selectively enhanced by d‐methionine addition. However, the overall AHL (l‐ and d‐) concentration does increase with the addition of any methionine supplement. These findings indicate the possibility of a distinct biosynthetic pathway for d‐AHL production, possibly exposing a new dimension within bacterial communication.
Optimization loop based on adjoint sensitivity analysis for flows through porous media with adsorption
Authors: Chieregatti Bruno G. , Brasil Lima João S. , Hayashi Marcelo T. , Volpe Ernani V. 
Published: November 2021

AbstractIn the past few years, the development of inverse design and optimization methods has opened up new possibilities. The adjoint method is of great significance in that context, since it permits high fidelity to flow‐physics at comparatively low computational costs. The present work focuses on adsorbed gas storage systems. Its contribution is the development of an alternative approach to the adjoint contour problem, which ensures that the latter is as well‐posed as the physical problem, itself. This approach proves to be fully consistent with Cacuci's methodology for computing sensitivity derivatives, which enables us to extend their scope. It allows for the evaluation of sensitivities with respect to parameters other than those pertaining to geometry, that is, to those that control the system operation such as average mass flux, convective heat transfer, inlet and external temperature. The main goal of this work is to obtain and validate a basic structure of an optimization loop algorithm (OLA) based on adjoint method, applied to adsorption natural gas storage systems, with pressure and density of adsorption as objective functions.
Welfare state and the social economy in compressed development: Self‐sufficiency organizations in South Korea
Authors: Lim Sang Hun 
Published: November 2021

AbstractCurrent studies tend to theorize the relationship between the social economy (SE) and social policy based on the experiences of Western welfare states, missing the evolution of social economy organizations (SEOs) in later developing, transitional welfare states. This article fills this gap by examining self‐sufficiency organizations in South Korea, which originated from urban SEOs but became agents for microbusiness start‐ups under the newly introduced universalistic public assistance scheme. To explain this evolutionary trajectory, this article applies a concept of “compressed development,” where different stages of development coexist. The compressed industrialization created large informal sectors and rudimentary community movements in urban slums. The compressed universalization of public assistance promoted urban community movements as agents of the workfare through microbusiness start‐ups outside the regular labor market. This article argues that the speed and timing of industrialization and welfare development need to be considered in studies of the SE in a transitional welfare‐mix.
Three‐dimensional gynaecological ultrasound, part one: How, when and why?
Authors: Deslandes Alison , Croft Anthea , Panuccio Catrina 
Published: November 2021

AbstractMost high‐end ultrasound systems now incorporate three‐dimensional imaging as a standard feature. As such, the use of three‐dimensional ultrasound is becoming routine in many facets of medical ultrasound, especially obstetrics and gynaecology. Three‐dimensional ultrasound can enhance or even alter a diagnosis in many gynaecological pathologies. However, like any technique, the usefulness and accuracy of the application relies on the operator having adequate application knowledge and technical acquisition skills to be able to use it to its full potential. This is the first part of a two‐part series on this topic. This article serves to educate sonographers and other ultrasound users on how to incorporate a three‐dimensional ultrasound assessment into their routine gynaecological examinations, why this should be done and how to overcome some of the pitfalls encountered with this technique.
Dynamics signature based anomaly detection
Authors: Goenawan Ivan Hendy , Du Zhihui , Wu Chao , Sun Yankui , Wei Jianyan , Bader David A. 
Published: November 2021

AbstractIdentifying anomalies, especially weak anomalies in constantly changing targets, is more difficult than in stable targets. In this article, we borrow the dynamics metrics and propose the concept of dynamics signature (DS) in multi‐dimensional feature space to efficiently distinguish the abnormal event from the normal behaviors of a variable star. The corresponding dynamics criterion is proposed to check whether a star's current state is an anomaly. Based on the proposed concept of DS, we develop a highly optimized DS algorithm that can automatically detect anomalies from millions of stars' high cadence sky survey data in real‐time. Microlensing, which is a typical anomaly in astronomical observation, is used to evaluate the proposed DS algorithm. Two datasets, parameterized sinusoidal dataset containing 262,440 light curves and real variable stars based dataset containing 462,996 light curves are used to evaluate the practical performance of the proposed DS algorithm. Experimental results show that our DS algorithm is highly accurate, sensitive to detecting weak microlensing events at very early stages, and fast enough to process 176,000 stars in less than 1 s on a commodity computer.
Error Estimates for the Smagorinsky Turbulence Model: Enhanced Stability Through Scale Separation and Numerical Stabilization
Authors: Burman Erik , Hansbo Peter , Larson Mats G. 
Published: November 2021

AbstractIn the present work we show some results on the effect of the Smagorinsky model on the stability of the associated perturbation equation. We show that in the presence of a spectral gap, such that the flow can be decomposed in a large scale with moderate gradient and a small amplitude fine scale with arbitratry gradient, the Smagorinsky model admits stability estimates for perturbations, with exponential growth depending only on the large scale gradient. We then show in the context of stabilized finite element methods that the same result carries over to the approximation and that in this context, for suitably chosen finite element spaces the Smagorinsky model acts as a stabilizer yielding close to optimal error estimates in the $$L^2$$

L
2

-norm for smooth flows in the pre-asymptotic high Reynolds number regime.
Operationalising AI ethics: barriers, enablers and next steps
Authors: Morley Jessica , Kinsey Libby , Elhalal Anat , Garcia Francesca , Ziosi Marta , Floridi Luciano 
Published: November 2021

AbstractBy mid-2019 there were more than 80 AI ethics guides available in the public domain. Despite this, 2020 saw numerous news stories break related to ethically questionable uses of AI. In part, this is because AI ethics theory remains highly abstract, and of limited practical applicability to those actually responsible for designing algorithms and AI systems. Our previous research sought to start closing this gap between the ‘what’ and the ‘how’ of AI ethics through the creation of a searchable typology of tools and methods designed to translate between the five most common AI ethics principles and implementable design practices. Whilst a useful starting point, that research rested on the assumption that all AI practitioners are aware of the ethical implications of AI, understand their importance, and are actively seeking to respond to them. In reality, it is unclear whether this is the case. It is this limitation that we seek to overcome here by conducting a mixed-methods qualitative analysis to answer the following four questions: what do AI practitioners understand about the need to translate ethical principles into practice? What motivates AI practitioners to embed ethical principles into design practices? What barriers do AI practitioners face when attempting to translate ethical principles into practice? And finally, what assistance do AI practitioners want and need when translating ethical principles into practice?