bluuebunny/crossref_metadata_2025_split huggingface dataset:
How and Why to Investigate Multicomponent Reactions Mechanisms? A Critical Review
Authors: Rodrigues Marcelo O. , Eberlin Marcos N. , Neto Brenno A. D. 
Published: February 2021

AbstractWe review the most innovative efforts and greatest challenges faced when elucidating multicomponent reactions (MCRs) mechanisms. When compared to traditional reactions, the often two or more concurrent reactions pathways and the greater number of possible intermediates in MCRs turn their mechanistic investigation both a harder and trickier task. The common approaches used to investigate reaction mechanisms are often unable to clarify MCRs mechanisms; hence few but clever approaches are currently used to determine these mechanisms and to depict their key transformations. Their complexity has required most innovative approaches and the use of a number of unique techniques that have shed light over the favored pathway selected from the myriad of alternatives theoretically available for MCRs. This review focuses on the most successful efforts applied by a few leading groups to perform these puzzlingly investigations.
Synthetic Routes Towards the Synthesis of Geminal α‐Difunctionalized Ketones
Authors: Day David P. , Vargas Jorge A. M. , Burtoloso Antonio C. B. 
Published: February 2021

AbstractThe importance of gem‐difunctionalized ketones is represented by their broad applications across chemical boundaries over recent years. The interesting reactivities that this class of compounds possess have made them ideal building blocks to access high‐value organic molecules. Furthermore, the gem‐difunctionalized ketone moiety has featured in numerous bioactive molecules. For these reasons, a plethora of routes to access such significant molecules have been developed by research groups worldwide – this account looks at delineating the synthesis of gem‐difunctionalized ketones from carbonyl substrates, diazo compounds, sulfur ylides and alkynyl reactants.
Predicting academic and career choice: The role of transformative experience, connection to instructor, and gender accounting for interest/identity and contextual factors
Authors: Pugh Kevin J. , Paek Sue Hyeon , Phillips Michael M. , Sexton Julie M. , Bergstrom Cassendra M. , Flores Selani D. , Riggs Eric M. 
Published: February 2021

AbstractWe used the social‐cognitive choice model (Lent et al., 2018) as a framework for investigating academic and career choice in the domain of geoscience for male and female students. In addition, we explored the role of perceived connection to instructors and transformative experience as additional factors in the social‐cognitive choice model. A total of 525 individuals from six geoscience departments participated. We conducted three path models with confidence in geoscience among majors (Model 1), intent to major in geoscience among non‐majors (Model 2), and intent to pursue a career in geoscience (Model 3) as outcome variables. Overall, the baseline social‐cognitive choice model explained a moderate amount of variance with variation by model and gender. Students' interest in and identification with geoscience was an important direct predictor of outcomes in all three models. Adding connection to instructor to the baseline model significantly increased the model fit and contributed to the amount of variance explained in Models 2 and 3, but not Model 1. Further, connection to instructor was found to mediate the relation between interest/identity and outcomes as well as directly predict outcomes in Models 2 and 3. These results held for male and female students. Adding transformative experience to the baseline plus connection to instructor model further increased the model fit and contributed to the amount of variance explained for female student in Models 2 and 3, but not for Model 1 and not for male students. Further, transformative experience was found to mediate the relation between interest/identity and outcomes as well as directly predict outcomes in all three models, but only for female students. These results suggest instructors may strengthen geoscience pathways by developing students' interest in geoscience, establishing connections with students, and, for female students, fostering transformative experiences.
Rights and Responsibilities With Tech: Students’ Take on Classroom Policies
Authors: Hsin Lisa B. , Mu Nan , Selman Robert L. 
Published: February 2021

AbstractWe paint a picture of preadolescent students’ thinking on a topic of everyday importance: the right to use and the responsibility not to abuse digital technology in school. We analyzed the writing of students in grades 4–7 in response to an essay prompt about classroom iPad (tablet computer) use after a hypothetical cyberbullying incident, focusing on the solutions that students proposed to avoid a repeat infraction. Solutions were categorized into six types, each of which, in turn, tended to embody one of the two orientations toward this issue: One emphasized restricting rights to device access, and the other placed responsibility for appropriate device use on the students themselves. We explored students’ focus on rights or responsibilities in light of their social perspective‐taking skills and their grade level. Findings suggest that grappling with urgent, personally relevant social and moral issues stimulates analytic and writing skills.
High‐temperature stabilization of polypropylene using hindered phenol–thioester stabilizer combinations, Part 2: Optimization and efficacy via encapsulation with silicate fillers
Authors: Allen Norman S. , Jones Andrew P. , Liauw Christopher M. , Edge Michele , Keck‐Antoine Klaus , Yeo Joeng‐Ho 
Published: February 2021

AbstractThe thermal degradation of unstabilized polypropylene has been investigated under long‐term thermal aging at 150°C, with additive concentration studies on combinations of an established hindered phenolic antioxidant (pentaerythritol tetrakis (3‐(3,5‐di‐tert‐butyl‐4‐hydroxyphenyl) propionate) [S1010] and two popular thioesters (distearyl‐3,3′‐thiodipropionate [DSTDP] and didodecyl‐3,3′‐thiodipropionate [DLTDP]) using melt flow rate (MFR), carbonyl index (Fourier transform spectroscopy [FTIR]) and differential scanning calorimetry (DSC) (oxidation induction time [OIT]) and ultimate embrittlement time (fracture) on injection‐molded test pieces. It was found in part 1 that 20:80 phenol:thioester ratios provided the best long‐term thermal stability (LTTS). Part 2 investigates potential improvements in stabilization, involving the use of controlled release systems in which the stabilizers are melt blended in the PP together with high surface area inorganic substrates. Here, a calcined gel silica SD3128 and two layered silicates Rockwood Additives Fulcat® 800 and Laponite® B were incorporated into the polymer formulations in order to limit stabilizer mobility at 6000 ppm through potential surface adsorption and subsequent controlled release. Additional hindered amine light stabilizers were also added as long‐term heat stabilizers and to act as displacing agents that promote controlled release via competitive adsorption on processing due to the strongly adsorbing amine functionalities. In some instances, the LTTS showed improvement. Flow micro calorimetry was used to investigate the stabilizer–substrate interactions. It was found that as a result of its small pore structure, Laponite B could only adsorb smaller molecules such as that of DLTDP while Fulcat® 800 was a more strongly adsorbing substrate with larger pores able to accommodate even the largest of the hindered amine light stabilizer (HALS) molecules. The gel silica SD3128 had overall the most adsorbing ability with each of these characteristics supporting the aging data studied in parallel. The data are discussed in relation to the long‐term stabilization of polypropylene in high‐temperature applications such as under the bonnet of automobiles where minimizing stabilizer losses and maximizing synergy are important.
Tailoring the optical properties of PVA/PVP blend by doping with Cu/MnS nanoparticles
Authors: Heiba Zein K. , Mohamed Mohamed Bakr , Ahmed Sameh I. , Alhazime Ali A. 
Published: February 2021

AbstractPVA/PVP blend embedded with different ratios of nano Cu0.9Mn0.1S (Cu/MnS) was prepared with thermolysis and casting techniques. X‐ray diffraction analysis showed the formation of nano Cu/MnS as a single hexagonal phase with an average crystallite size 11 nm. Scanning electron microscope (SEM) revealed nearly homogenous particles morphology. Fourier transform infrared (FTIR) spectroscopy technique was applied to characterize the Cu/MnS doped PVA/PVP matrix. UV measurements were utilized to investigate the optical properties in detail. Upon doping with Cu/MnS, the bandgap of PVA/PVP was significantly decreasing with the amount of doping; which enabling tailoring the band gap depending on the doping content. The analysis showed that the main possible transitions in pure PVA/PVP blend are indirect allowed and direct forbidden. On the other hand, for the doped blend samples, the direct allowed is the main possible transition. Moreover, the refractive index and the real and imaginary parts of the dielectric constant increased upon increasing the Cu/MnS amount doped.
Resocializing digital water transformations: Outlining social science perspectives on the digital water journey
Authors: Hoolohan Claire , Amankwaa Godfred , Browne Alison L. , Clear Adrian , Holstead Kirsty , Machen Ruth , Michalec Ola , Ward Sarah 
Published: February 2021

AbstractDigital water transformation is often written about as though universally desirable and inevitable, capable of addressing the multifaceted socioecological challenges that water systems face. However, there is not widespread reflection on the complexities, tensions and unintended consequences of digital transformation, its social and political dimensions are often neglected. This article introduces case studies of digital water development, bringing examples of technological innovation into dialogue with literature and empirical research from across the social sciences. We examine how Big Data affects our observations of water in society to shape water management, how the Internet of Things becomes involved in reproducing unjust water politics, how digital platforms are entangled in the varied sociocultural landscape of everyday water use, and how opensource technologies provide new possibilities for participatory water governance. We also reflect on regulatory developments and the possible trajectories of innovation resulting from public‐private sector interactions. A socially and politically informed view of digital water is essential for just and sustainable development, and the gap between industry visions of digital water and research within the social sciences is inhibitive. Thus, the analysis presented in this article provides a novel, pluralistic perspective on digital water development and outlines what is required for more inclusive future scholarship, policy and practice.This article is categorized under:
Human Water
An actuator‐line model with Lagrangian‐averaged velocity sampling and piecewise projection for wind turbine simulations
Authors: Xie Shengbai 
Published: February 2021

AbstractA new approach is proposed to do the velocity sampling for actuator‐line models (ALM). Unlike the conventional spatial averaging approaches, the velocity sampling is performed in a Lagrangian averaging way along flow paths with a time scale depending on the local flow patterns. The new approach is evaluated by large‐eddy simulations of a utility‐scale National Renewable Energy Laboratory (NREL)‐5MW wind turbine. The results show that the Lagrangian approach of velocity sampling is effective to reduce the spurious numerical oscillations in the modeling results. The good match with the benchmark data indicates that correct free upwind velocity can be obtained with a careful determination of the associated time scale. Also, a piecewise function is proposed to replace the Gaussian function for the force projection process.
Metagenomic prediction analysis of microbial aggregation in anammox‐dominated community
Authors: Jia Fangxu , Peng Yongzhen , Li Jianwei , Li Xiyao , Yao Hong 
Published: February 2021

AbstractAggregation of anammox bacteria is essential to maintain high biomass concentrations and prevent the loss of biomass in anammox processes. PICRUSt (Phylogenetic Investigation of Communities by Reconstruction of Unobserved States) was used in this study to predict the metagenomic potentials and characterize the microbial community structure and functional features in anammox aggregates (e.g., sludge flocs, biofilms, and granules). The results showed that Candidatus Brocadia was the most dominant anammox genera in all aggregates (38.0% in flocs, 69.4% in biofilm, and 52.0% in granules) and the functional gene involved in the anammox process was detected in the highest amount in biofilms, followed by granules and flocs. Furthermore, the anammox microbial aggregation pathway was explored that anammox bacteria have strong motility and high capability for early attachment. Anammox bacteria could produce large amounts of EPS (extracellular polymeric substances) regulated by quinolone and transport to extracellular environment through type II secretion system. The strong ability of c‐di‐GMP (bis‐(3′‐5′)‐cyclic dimeric guanosine monophosphate) synthesis enabled a stable architectural structure of aggregation. This study elucidated the aggregation mechanism of anammox microorganisms at the genetic level to enhance the stability of anammox processes.Practitioner points

Candidatus Brocadia was the most dominant anammox genera in aggregates.
Anammox bacteria have strong motility and high attachment capability.
Anammox bacteria possess strong EPS synthesis regulated by quinolone.
c‐di‐GMP synthesis enables a stable structure of aggregation.
Convergence and quasi-optimal cost of adaptive algorithms for nonlinear operators including iterative linearization and algebraic solver
Authors: Haberl Alexander , Praetorius Dirk , Schimanko Stefan , Vohralík Martin 
Published: February 2021

AbstractWe consider a second-order elliptic boundary value problem with strongly monotone and Lipschitz-continuous nonlinearity. We design and study its adaptive numerical approximation interconnecting a finite element discretization, the Banach–Picard linearization, and a contractive linear algebraic solver. In particular, we identify stopping criteria for the algebraic solver that on the one hand do not request an overly tight tolerance but on the other hand are sufficient for the inexact (perturbed) Banach–Picard linearization to remain contractive. Similarly, we identify suitable stopping criteria for the Banach–Picard iteration that leave an amount of linearization error that is not harmful for the residual a posteriori error estimate to steer reliably the adaptive mesh-refinement. For the resulting algorithm, we prove a contraction of the (doubly) inexact iterates after some amount of steps of mesh-refinement/linearization/algebraic solver, leading to its linear convergence. Moreover, for usual mesh-refinement rules, we also prove that the overall error decays at the optimal rate with respect to the number of elements (degrees of freedom) added with respect to the initial mesh. Finally, we prove that our fully adaptive algorithm drives the overall error down with the same optimal rate also with respect to the overall algorithmic cost expressed as the cumulated sum of the number of mesh elements over all mesh-refinement, linearization, and algebraic solver steps. Numerical experiments support these theoretical findings and illustrate the optimal overall algorithmic cost of the fully adaptive algorithm on several test cases.
Clinical characteristics and immunological abnormalities of Castleman disease complicated with autoimmune diseases
Authors: Sun Dao-Ping , Chen Wen-Ming , Wang Li , Wang Zhen , Liang Jin-Hua , Zhu Hua-Yuan , Fan Lei , Wu Yu-Jie , Xu Wei , Li Jian-Yong 
Published: February 2021

Abstract
Purpose
To explore the clinical features and immunological mechanisms of Castleman disease (CD) complicated with autoimmune diseases (AID).

Methods
We explored the prevalence and clinical manifestations of CD complicated with AID by reviewing clinical, pathological, and laboratory data of 40 CD patients retrospectively, and then explored abnormal immune mechanisms in the co-existence of the two entities by monitoring lymphocyte subsets in peripheral blood.

Results
Paraneoplastic pemphigus, autoimmune hemolytic anemia, Sjogren’s syndrome, myasthenia gravis, and psoriasis were found to be coexisted with CD in 9/40 (22.5%) patients with different sequence of onset. No bias in the clinical and histological type of CD was observed for the occurrence of AID. CD patients with AID were more likely to have skin and/or mucous membrane damage and pulmonary complications, and presented elevated erythrocyte sedimentation rate, hypergammaglobulinemia, and positive autoantibodies than those without AID (p < 0.05). Deregulated cellular and innate immune responses as indicated by decreased CD3+ T cells and increased natural killer cells were observed in peripheral blood of CD patients with AID (p < 0.05). UCD patients with AID were successfully treated with surgery and immunosuppressive therapy. MCD complicated by AID relieved with immunosuppressors, cytotoxic chemotherapy, and rituximab.

Conclusion
Systemic inflammation/immunological abnormalities and organ dysfunction were associated with the occurrence of AID in CD. Impairment of cellular and innate immunity may be a candidate etiology for the coexistence of the two entities.
The links between diabetes mellitus and amyotrophic lateral sclerosis
Authors: Vasta Rosario , D’Ovidio Fabrizio , Logroscino Giancarlo , Chiò Adriano 
Published: February 2021

AbstractALS etiology and prognostic factors are mostly unknown. Metabolic diseases and especially diabetes mellitus (DM) have been variously related to ALS. However, pieces of evidence have been variegated and often conflicting so far. This review aims to give an overview of recent contributions focusing on the relationship between DM and ALS. DM seems to reduce the risk of developing ALS if diagnosed at a younger age; conversely, when diagnosed at an older age, DM seems protective against ALS. Such a relationship was not confirmed in Asian countries where DM increases the risk of ALS independently of the age of onset. Interestingly, DM does not affect ALS prognosis, possibly weakening the potential causal relationship between the two diseases. However, since most studies are observational, it is difficult to state the exact nature of such a relationship and several hypotheses have been made. A recent study using Mendelian randomization suggested that DM is indeed protective against ALS in the European population. However, these analyses are not without limits and further evidence is needed. DM is usually the core of a larger metabolic syndrome. Thus, other metabolic changes such as dyslipidemia, body mass index, and cardiovascular diseases should be collectively considered. Finally, hypermetabolism usually found in ALS patients should be considered too since all these metabolic changes could be compensation (or the cause) of the higher energy expenditure.
Leukocyte Telomere Length in Patients with Multiple Sclerosis and Its Association with Clinical Phenotypes
Authors: Hecker Michael , Fitzner Brit , Jäger Kathrin , Bühring Jan , Schwartz Margit , Hartmann Alexander , Walter Michael , Zettl Uwe Klaus 
Published: February 2021

AbstractAging is a significant factor influencing the course of multiple sclerosis (MS). Accelerated telomere attrition is an indicator of premature biological aging and a potential contributor to various chronic diseases, including neurological disorders. However, there is currently a lack of studies focusing on telomere lengths in patients with MS. We measured the average leukocyte telomere length (LTL) in biobanked DNA samples of 40 relapsing-remitting MS patients (RRMS), 20 primary progressive MS patients (PPMS), and 60 healthy controls using a multiplex quantitative polymerase chain reaction method. Changes in LTL over a period of >10 years were evaluated in a subset of 10 patients. Association analyses of baseline LTL with the long-term clinical profiles of the patients were performed using inferential statistical tests and regression models adjusted for age and sex. The cross-sectional analysis revealed that the RRMS group was characterized by a significantly shorter relative LTL, on average, as compared to the PPMS group and controls. Shorter telomeres at baseline were also associated with a higher conversion rate from RRMS to secondary progressive MS (SPMS) in the 10-year follow-up. The LTL decrease over time was similar in RRMS patients and PPMS patients in the longitudinal analysis. Our data suggest a possible contributory role of accelerated telomere shortening in the pathobiology of MS. The interplay between disease-related immune system alterations, immunosenescence, and telomere dynamics deserves further investigation. New insights into the mechanisms of disease might be obtained, e.g., by exploring the distribution of telomere lengths in specific blood cell populations.
Freeze-drying and hot-pressing strategy to embed two-dimensional Ti0.87O2 monolayers in commercial polypropylene films with enhanced dielectric properties
Authors: Tian Wenchao , Yan Fei , Cai Cailing , Wu Zeyi , Zhang Chenchen , Yin Ting , Lao Sijia , Hu Linfeng 
Published: February 2021

AbstractThe dielectric capacitor has been widely used in advanced electronic and electrical power systems due to its capability of ultrafast charging-discharging and ultrahigh power density. Nevertheless, its energy density is still limited by the low dielectric constant(≈ 2.2) of the commercial dielectric polypropylene (PP). The conventional enhancement strategy by embedding inorganic fillers in PP matrix is still difficult and challenging due to that PP hardly dissolves in any inorganic/organic solvent. In this work, we develop a new strategy including freeze-drying, surface functionalization, and hot-pressing to incorporate Ti0.87O2 monolayers in PP film. A series of uniform composited Ti0.87O2@PP film has been successfully fabricated with Ti0.87O2 content range of 0–15 wt%. The maximum dielectric constant of the as-prepared Ti0.87O2@PP film is 3.27 when the Ti0.87O2 content is 9 wt%, which is about 1.5 times higher than that of pure PP. Our study provides a feasible strategy to embed two-dimensional material into commercial PP thin-film with superior dielectric performance for practical application.