bluuebunny/crossref_metadata_2025_split huggingface dataset:
Insights into the active sites of dual‐zone synergistic catalysts for semi‐hydrogenation under hydrogen spillover
Authors: Wang Shuai , Lv Yipin , Wang Xilong , Gao Daowei , Duan Aijun , Zhao Huaiqing , Zheng Peng , Chen Guozhu 
Published: August 2022

AbstractA well‐defined catalyst with platinum (Pt) and gold (Au) encapsulated in micropore and mesopore of micro‐mesoporous zeolite (Pt‐Au/TMSN), respectively, was designed to investigate the original active sites of semi‐hydrogenation. Specifically, hydrogen molecules are dissociated on Pt nanoclusters (NCs) to form hydrogen atoms that migrate to the surfaces of TMSN zeolite and Au nanoparticles (NPs) through hydrogen spillover effect. The characterization and catalytic results demonstrate that the Au NPs and zeolite surface are both identified as the semi‐hydrogenation sites. Especially, the Au active site with low adsorption ability of alkene possesses preferable selectivity in the semi‐hydrogenation of phenylacetylene and 1,5‐cyclooctadiene. Noteworthy, the Pt‐Au/TMSN exhibits higher selectivity of phenylethylene and cyclooctene than Pt/TMSN, as well as higher turnover frequency than Au/MSN. This work creates an effective regulation strategy of active sites working with a tandem mechanism for improving the semi‐hydrogenation performance.
Acrylate‐free tough 3D printable thiol‐ene thermosets and composites for biomedical applications
Authors: Badria Adel , Hutchinson Daniel J. , Sanz del Olmo Natalia , Malkoch Michael 
Published: August 2022

AbstractPolymer thermosets and composites based on rigid trizaine‐trione (TATO) alkene and thiol monomers show great promise as bone fixation materials and dental composites due to their ability to efficiently crosslink via thiol‐ene coupling chemistry into stiff and strong materials. In order to broaden the scope of these materials, a TATO thermoset was optimized for sterolithography (SLA) 3D printing through the addition of either a diluent (PETMP) and photo‐absorber (Sudan I), or the addition of a free radical inhibitor (pyrogallol). A 3D printable hydroxyapatite (HA) composite was also formulated by adding a combination of nano‐HA and micro‐HA particles, which were found to increase the thermal stability and modulus of the material, respectively. The modulus of the printed thermosets containing Sudan I and pyrogallol exceeded any previously published acrylate‐free thiol‐ene SLA resins, at 1.6 (0.1) and 1.85 (0.06) GPa, respectively. The printed HA composite formulation had a modulus of 2.4 (0.2) GPa. All three formulations showed a comparable resolution to a commercially available SLA resin and were non‐toxic toward Raw 264.7 and human dermal fibroblast cells. These results demonstrate the potential of TATO based SLA resins for the construction of strong, fully‐customizable, printed implants for biomedical applications.
A novel biomedical compatibilizer (polyvinyl alcohol‐allyl polyethylene glycol graft copolymer) for polyvinyl alcohol/polyethylene oxide composite system
Authors: Yang Qiang , Guo Jing , Zhang Sen , Guan Fucheng , Yu Yue , Yao Qiang , Zhang Xin , Xu Yi 
Published: August 2022

AbstractDue to biocompatibility and similar extracellular matrix structure, polyvinyl alcohol (PVA)/polyethylene oxide (PEO) nanofiber membranes are an essential medical dressing. However, the phase separation of the PVA/PEO composite system will occur within a short time. It severely limits the continuous preparation of PVA/PEO nanofiber membranes. To make PVA/PEO composite system maintain compatibility, a novel polyvinyl alcohol‐allyl polyethylene glycol (PVA‐g‐APEG) graft copolymer with phase change, compatibilization and biocompatibility was prepared successfully. Fourier transform infrared (FTIR) and nuclear magnetic resonance (NMR) prove that the copolymerization and alcoholysis reaction allyl polyethylene glycol (APEG) and vinyl acetate (VAc) successfully obtained PVA‐g‐APEG graft copolymer. The prepared PVA‐g‐APEG not only has electrospinability but can effectively prevent the phase separation of PVA/PEO composite system, which ensures the continuity of electrospinning in the industry. Additionally, the feasibility of the PVA‐g‐APEG compatibilized PVA/PEO composite system for application in biomedical was verified through the preparation and various assessments of PVA‐g‐APEG/PVA/PEO nanofiber dressings. The prepared PVA‐g‐APEG is beneficial to the PVA/PEO composite system to broaden its application in biomedical and other fields.
Study of pH‐dependent fluorescent property of fluoroquinolone antibiotics
Authors: Sajwan Reena K. , Lakshmi Garimella B. V. S. , Singh Avinash K. , Solanki Pratima R. 
Published: August 2022

AbstractAntibiotics are probably known as “wonder drugs” that inhibit bacterial growth or kill bacteria. Fluoroquinolones (FQNs) are broad‐spectrum synthetic antibiotics having excellent oral absorption and outstanding biocompatibility. It was found that some of the antibiotics themselves have a fluorescent property, and this fluorescent ability of these antibiotics has potential applications in infection diagnosis, detection of antibiotics in the environment, tracking the antibiotic uptake, and the detection of bacterial infections. In this study, we have studied the influence of pH (2–12) on fluorescence intensity, UV‐Vis absorption, and surface charge properties of fluorescent antibiotics, such as moxifloxacin, ciprofloxacin, ofloxacin, levofloxacin, and norfloxacin. The purposed study is an easy, simple way of finding the presence of antibiotics and tracking bacterial infection by changing the pH value of the medium.
New PEPPSI‐Pd‐NHC complexes bearing 4‐hydroxyphenylethyl group: Synthesis, characterization, molecular docking, and bioactivity properties
Authors: Behçet Ayten , Taslimi Parham , Gök Yetkin , Aktaş Aydın , Taskin‐Tok Tugba , Gülçin İlhami 
Published: August 2022

AbstractFive 4‐hydroxyphenylethyl substituted pyridine enhanced, precatalyst, preparation, stabilization, and initiation‐Pd‐N‐heterocyclic carbene (PEPPSI‐Pd‐NHC) complexes are synthesized in a straightforward way. All PEPPSI‐Pd‐NHC complexes were prepared by mixing 4‐hydroxyphenylethyl substituted NHC precursors, palladium chloride, potassium carbonate, and potassium bromide in pyridine. All complexes were screened for human carbonic anhydrase I (hCA I) and hCA II, acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and α‐glucosidase (α‐Glu) inhibitory activities. The ChE inhibitory activities of the new PEPPSI‐Pd‐NHC complexes bearing the 4‐hydroxyphenylethyl group (1a–e) against α‐Glu, AChE, and BChE were determined by the Tao and Ellman methods. The results indicated that all the synthetic complexes exhibited potent inhibitory activities against all targets as compared to the standard inhibitors, revealed by IC50 values. The Ki values of the new PEPPSI‐Pd‐NHC complexes 1a–e for hCA I, hCA II, AChE, BChE, and α‐Glu were obtained in the ranges of 18.98–32.65, 22.95–38.13, 3.67–11.65, 4.09–9.36, 186.92–287.45 µM, respectively. Among the synthesized complexes, the most potent complexes were 1c toward hCA I and II with Ki values 18.98 and 22.95 µM, and 1d toward AChE and BChE with Ki = 3.67 and 4.09 µM, respectively.
Reexamining empathy in autism: Empathic disequilibrium as a novel predictor of autism diagnosis and autistic traits
Authors: Shalev Ido , Warrier Varun , Greenberg David M. , Smith Paula , Allison Carrie , Baron‐Cohen Simon , Eran Alal , Uzefovsky Florina 
Published: August 2022

AbstractA large body of research showed that autistic people have intact emotional (affective) empathy alongside reduced cognitive empathy. However, there are mixed findings and these call for a more subtle understanding of empathy in autism. Empathic disequilibrium refers to the imbalance between emotional and cognitive empathy and is associated with a higher number of autistic traits in the typical population. Here we examined whether empathic disequilibrium predicts both the number of autistic traits and autism diagnosis. In a large sample of autistic (N = 1905) and typical individuals (N = 3009), we examined empathic disequilibrium and empathy as predictors of autistic traits and autism diagnosis, using a polynomial regression with response surface analysis. Empathy and autistic traits were measured using validated self‐report questionnaires. Both empathic disequilibrium and empathy predicted linearly and non‐linearly autism diagnosis and autistic traits. Specifically, a tendency towards higher emotional than cognitive empathy (empathic disequilibrium towards emotional empathy) predicted both autism diagnosis and the social domain of autistic traits, while higher cognitive than emotional empathy was associated with the non‐social domain of autism. Empathic disequilibrium was also more prominent in autistic females. This study provides evidence that beyond empathy as was measured thus far, empathic disequilibrium offers a novel analytical approach for examining the role of empathy. Empathic disequilibrium allows for a more nuanced understanding of the links between empathy and autism.Lay summaryMany autistic individuals report feelings of excessive empathy, yet their experience is not reflected by most of the current literature, typically suggesting that autism is characterized by intact emotional and reduced cognitive empathy. To fill this gap, we looked at both ends of the imbalance between these components, termed empathic disequilibrium. We show that, like empathy, empathic disequilibrium is related to autism diagnosis and traits, and thus may provide a more nuanced understanding of empathy and its link with autism.
A pilot study of a therapeutic workplace in women arrested for prostitution
Authors: DeFulio Anthony , Cosottile David W. , Devoto Amanda , Silverman Kenneth 
Published: August 2022

AbstractPeople with substance use disorder who have been arrested for prostitution are likely to require intensive interventions to increase drug abstinence and reduce HIV risk behaviors. The Therapeutic Workplace (TW) may be ideal for this population, because it combines contingency management for drug abstinence and paid job training. This study was a preliminary evaluation of the TW intervention in opioid dependent women arrested for prostitution. Participants (N = 37) were randomly assigned to a specialized diversion program, or the diversion program plus the TW for 4 months. Group comparisons showed no difference in drug use. However, analysis of drug use relative to the onset of drug abstinence contingencies in the TW group showed greater abstinence during the implementation period, with a significant difference for opioids (p = 0.046). The pre‐post contingency outcomes provide preliminary evidence that the TW could promote drug abstinence in people involved in the criminal justice system who attend paid job training.
Green human resource management and environmental performance: The role of green innovation and environmental strategy in a developing country
Authors: Aftab Junaid , Abid Nabila , Cucari Nicola , Savastano Marco 
Published: August 2022

AbstractA vast literature supports the notion that green human resource management leads to superior environmental performance. This study argues that green innovation, environmental strategy and pro‐environmental behaviour facilitate the relationship between green human resource management and environmental performance in the manufacturing industry of developing countries. To test the mediating effect of green innovation and pro‐environmental behaviour alongside the moderating role of environmental strategy in the proposed model, we collected and analysed data from 410 manufacturing firm managers operating in Pakistan using partial least square structural equation modelling. The mediating and moderating results highlighted the significance of green innovation, environmental strategy and pro‐environmental behaviour to excel in environmental performance through operational efficiency, appropriate environmental strategy and human willingness to indulge in environmental activities. The findings also suggest implications for theory and practice in similar developing countries. The study offers generalisability in developing countries sharing the same economic and social structure.
Mapping the diffusion of circular economy good practices: Success factors and sustainable challenges
Authors: Rocca Laura , Veneziani Monica , Carini Cristian 
Published: August 2022

AbstractShifting from a linear to a circular economy (CE) is a path promoted from different national and supranational organizations from many years but how that circularity is put in place by businesses from an empirical perspective is still a research gap in the literature. There is the need to stress the study of empirical cases to better understand what are the success factors, the sustainable challenges and the way forward to achieve the goal of a CE. This paper aims to investigate how the circular economy is spreading at the empirical level and with what evolution and opportunities. The framework of the diffusion theory is used to analyse how the CE, as a business model innovation, is widespread. The Italian scenario is taken as background, and 62 good practices of CE are analysed. The results promote a discussion on the attributes of CE, policy implications and future studies to booster the circular changing in society.
Strategies for Carbon Dioxide Utilization in Highly Volatile Industrial Transformation Pathways
Authors: Kolbe Nina , Tenhumberg Nils , Büker Karsten , Kleinschmidt Ralph , Oles Markus 
Published: August 2022

AbstractGerman industry is committed to climate targets, but faces uncertainty regarding feasible transformation pathways in terms of future renewable energy availability, the speed of technology development, and the future regulatory framework. The Carbon2Chem® project aims to develop flexible solutions for the chemical utilization of CO/CO2 in various industries with hard‐to‐abate CO2 emissions. This paper presents general strategies for using Carbon2Chem® technology in the transformation process to reduce CO2 emissions and provide sustainable feedstocks to the chemical industry, both in the short and long term.
Highly Selective Hydrogenation of Nitroaromatics over Pt/TiO2@S‐1 catalyst with Inlaid Strong Metal‐Support Interaction
Authors: Liu Mengmeng , Li Jingjing , Wang Pengfei , Chen Shuai , Dong Zhengping , Zhang Fengwei 
Published: August 2022

AbstractThe encapsulation of metal nanoparticles (NPs)‐based active sites and homogeneous catalysts in nanoporous materials has been of highly research focus for tuning their catalytic activity, selectivity and stability. Although the catalysts with strong metal‐support interaction (SMSI) hold the reversible encapsulation feature in a certain atmosphere, there is still a lack of systematic research on them in a real confined environment. Herein, we present a highly selective and stable Pt/TiO2@S‐1 catalyst, which is prepared by in‐situ growth of classical silicalite‐1 on the external surface of Pt/TiO2‐450H pre‐catalyst with SMSI effect. Encouragingly, the encapsulated 20Pt/TiO2@S‐1 catalyst demonstrates unprecedented catalytic performance for various nitroaromatics and without any degradation in selectivity after 7 cycles (>99%) for the hydrogenation of 1‐chloro‐4‐nitrobenzene. Such situation is attributed to the high surface area, SMSI effect in confined space as well as the pore structure of silicalite‐1 with selective adsorption of substrates.
Advancing on an efficient sparse matrix multiplication kernel for modern GPUs
Authors: Berger Gonzalo , Freire Manuel , Marini Renzo , Dufrechou Ernesto , Ezzatti Pablo 
Published: August 2022

SummaryThe sparse matrix multiplication (SpGeMM) increased its importance in the last years due to its data science and machine learning applications. Consequently, considerable research has focused on accelerating this kernel in GPUs. Designing massively‐parallel algorithms for the SpGeMM is a challenging task since the computation pattern is highly irregular, and the required memory and operations depend on the interaction between the nonzero layout of the inputs. One strategy to attack this kernel consists of proposing new sparse matrix storage formats that contribute to mitigating this irregularity. In previous work, we commenced a study of the recently proposed bmSparse matrix format, suggesting several modifications to the SpGeMM algorithm. This work integrates the previous extensions and proposes new improvements to unleash bmSparse's full potential before comparing it to more consolidated options. In particular, we enhance one of the most computationally demanding stages with an adaptive technique, apply optimizations to achieve more efficient data accesses, and analyze the effect of using Tensor Cores to accelerate the multiplication stage of the algorithm. The experimental results on a set of real‐world sparse matrices show that the optimized implementation largely outperforms vendor implementations such as NVIDIA cuSparse Intel MKL‐CSR variant, while being competitive with MKL's‐BSR.
Confinement Dynamics of Nanodroplets between Two Surfaces: Effects of Wettability and Electric Field
Authors: Liu Dandan , Cao Qianqian , Piao Zhongyu , Li Lujuan 
Published: August 2022

AbstractThe electrowetting effect and related applications of tiny droplets have aroused widespread research interest. In this work, we report molecular dynamics simulations of confinement dynamics of nanodroplets under different droplet‐surface interactions and surface distances under an external electric field. So far, the effect of the surface‐droplet interactions on electric field‐induced dynamics behaviors of droplets in confined spaces has not been extensively studied. Our results show that in the absence of electric field there is a critical value of surface wettability for the shape transition of droplets. Above this value, the droplet is divided into small droplets adhered on the bottom and top surfaces; below this value, the droplets are detached from the surfaces. When an external electric field is applied parallel to the surfaces, the droplet spreads on the surface along the direction of the electric field. It was found that the surface separation significantly influences the transition of the droplet shape. The steady morphology of the droplets under the electric field depends on the surface‐droplet interaction and surface separation. We explore the underlying mechanism causing the morphological transition through analyzing the molecular interactions, the number of interracial molecules and the interaction force between the droplets and surfaces. These results provide basic insights into the molecular interactions of nanodroplets under different confined environments, and clues for applications of confined nanodroplets under the control of electric field.
LCL‐filter resonance suppression in grid‐connected inverter based on strictly real positive plant strategy
Authors: Khan Danish , Hu Pengfei , Waseem Muhammad , Lin Zhenzhi 
Published: August 2022

AbstractResonance is one of the most significant challenges in a voltage source inverter interfaced with the grid through an LCL filter. The capacitor current (CC) damping control methodology is considered due to its high‐quality of grid injected current feature. It is widely accepted that the proportional CC feedback compensation damping method becomes ineffective at critical resonance frequency due to control loop delays and may result in an unstable system under grid impedance or filter parameters variations. A suitable differential compensator placed in the CC feedback path can address this issue with a trade‐off between robustness and noise rejection capability. This paper offers a different design method called parallel feedforward compensation (PFC) method, which builds an almost strictly real positive (ASRP) plant and realized damping with enhanced stability features. In the proposed alternative, a compensator consisting of a damping gain and a sampled delay is placed across the filter plant and filter CC feedback loop and the joint output of this augmented plant is then transmitted back at the reference point on the input side of the inverter to attenuate the undesirable resonance peak. The control response and stability performance analysis show that the suggested methodology offers a wide damping region, high robustness, and improved control performance. Simulation and experimental results are presented to confirm the theoretical findings.
Fen ecohydrologic trajectories in response to groundwater drawdown with an edaphic feedback
Authors: Booth Eric G. , Loheide Steven P. , Bart David 
Published: August 2022

AbstractFens are high conservation value ecosystems that depend on consistent discharge of groundwater that saturates the near surface for most of the growing season. Reduced groundwater inputs can result in losses of native diversity, decreases in rare‐species abundance and increased invasion by non‐native species. As such, fen ecosystems are known to be particularly susceptible to changes in groundwater conditions including reduction in water levels due to nearby groundwater pumping. However, research is lacking on whether floristic degradation is influenced by feedbacks between hydrology and soil properties. We present a model of an archetype hillslope fen that couples a hydrological niche model with a variably saturated groundwater flow model to predict changes in vegetation composition in response to different groundwater drawdown scenarios. The model explores a potential edaphic feedback through the use of an observed relationship between fen floristic quality and soil/peat water retention characteristics that is attenuated with separate edaphic and floristic memory terms representing lags in biophysical responses to dewatering. Model parameters were determined based on data collected from six fens in Wisconsin under various states of degradation. We observed different water retention characteristics between sites that were minimally impacted versus degraded that are likely due to peat decomposition, oxidation and compaction at the degraded sites. These characteristics were also correlated with floristic quality. The results reveal a complex response to drawdown where changes in peat hydraulic properties following dewatering lead to even drier conditions and further shifts away from typical fen species.
Assessment of a novel geothermal powered polygeneration system with zero liquid discharge
Authors: Afshari Hamed , Ehyaei Mehdi A. , Esmaeilion Farbod , Shamoushaki Moein , Farhadnia Mahsa , Rosen Marc A. 
Published: August 2022

AbstractEnergy, exergy, economic, exergoenvironmental, and environmental analyses are reported for a novel polygeneration system consisting of a geothermal cycle, a CO2 cycle, a reverse osmosis unit, an electrodialysis unit, a lithium bromide absorption chiller, and a liquefaction unit for natural gas. The proposed system is able to produce electricity, cooling, desalinated water, sodium hydroxide, and hydrogen. To study the environmental aspects of the proposed facility, the associated social cost of air pollution is determined. This parameter implies a comparison between nonrenewable and renewable energy systems to produce the same amount of electricity, while the amount of air pollutants generated and their associated costs are considered. Three scenarios are introduced. The results indicate that the system produces 631 GWh/year electrical energy, 465 GWh/year cooling, 6.22 ‎ton/year NaClO, 1.57 × 108 m3/year hydrogen, and 386,000 m3/year potable water for a geothermal working fluid supplied with mass flow rate of 100 kg/s at a temperature of 150°C and a pressure of 457.5 kPa. Also, the calculated values of the energy and exergy efficiencies are 58.3% and 94.2%, respectively. The payback period is determined to be 5.3 years. The net present value ‎is found to be ‎113.6 million US$ which is lower than that for all the nonrenewable‐based scenarios considered.