bluuebunny/crossref_metadata_2025_split huggingface dataset:
Inverse Design of Singlet‐Fission Materials with Uncertainty‐Controlled Genetic Optimization
Authors: Schaufelberger Luca , Blaskovits J. Terence , Laplaza Ruben , Jorner Kjell , Corminboeuf Clemence 
Published: September 2024

AbstractSinglet fission has shown potential for boosting the efficiency of solar cells, but the scarcity of suitable molecular materials hinders its implementation. We introduce an uncertainty‐controlled genetic algorithm (ucGA) based on ensemble machine learning predictions from different molecular representations that concurrently optimizes excited state energies, synthesizability, and exciton size for the discovery of singlet fission materials. The ucGA allows us to efficiently explore the chemical space spanned by the reFORMED fragment database, which consists of 45,000 cores and 5,000 substituents derived from crystallographic structures assembled in the FORMED repository. Running the ucGA in an exploitative setup performs local optimization on variations of known singlet fission scaffolds, such as acenes. In an explorative mode, hitherto unknown candidates displaying excellent excited state properties for singlet fission are generated. We suggest a class of heteroatom‐rich mesoionic compounds as acceptors for charge‐transfer mediated singlet fission. When included in larger donor‐acceptor systems, these units exhibit localization of the triplet state, favorable diradicaloid character and suitable triplet energies for exciton injection into semiconductor solar cells.
Stereocontrolled Hydrogenation of Conjugated Enones to Alcohols via Dual Iridium‐Catalysis
Authors: Zheng Jia , Peters Bram B. C. , Mallick Rajendra K. , Andersson Pher G. 
Published: September 2024

AbstractThe concept of dual catalysis is an emerging area holding high potential in terms of preparative efficiency, yet faces severe challenges in compatibility of reaction conditions and interference of catalysts. The transition‐metal catalyzed stereoselective hydrogenation of olefins and ketones typically proceeds under different reaction conditions and/or uses a different reductant. As a result, these two types of hydrogenations can normally not be performed in the same pot. Herein, the stereocontrolled hydrogenation of enones to saturated alcohols is described, enabled by orthogonal dual iridium catalysis, using molecular hydrogen for both reductions. In this one‐pot procedure, N,P‐iridium catalysts (hydrogenation active towards olefins) and NHC,P‐iridium catalysts (hydrogenation active towards ketones) operated independently of one another allowing the construction of two contiguous stereogenic centers up to 99 % ee, 99/1 d.r. Ultimately, by simple selection of the chirality of either ligands, the enone could be efficiently reduced to all four stereoisomers of the saturated alcohol in equally high stereopurity. This degree of stereocontrol for the synthesis of different stereoisomers by dual transition‐metal catalyzed hydrogenation was previously not attained. The generality in substituted enones (alkyl, aryl, heteroaryl) demonstrate the wide applicability of this concept.
Guidelines in Practice: Sterile Technique
Authors: Speth Jennifer 
Published: September 2024

ABSTRACTSterile technique is the collective actions taken to reduce potential contaminants in the OR and maintain a sterile field during operative or other invasive procedures. Practicing and applying the principles of sterile technique is a cornerstone of perioperative nursing and providing safe patient care. The recently updated AORN “Guideline for sterile technique” provides perioperative nurses with information on the principles of and processes associated with sterile technique. This article provides an overview of the guideline and discusses recommendations for actions to take before preparing the sterile field, while preparing and maintaining the sterile field, for limiting movement, for surgical wound classification, and for quality. It also includes a scenario describing the implementation of isolation technique (ie, clean closure) for colon procedures. Perioperative nurses should review the guideline in its entirety and apply the recommendations when practicing sterile technique.
Clinical Issues — October 2024
Authors: deKay Karen 
Published: September 2024

THIS MONTH
Oral health and postoperative infective complications
Key words: surgical site infection (SSI), dental treatment, periodontal disease, postoperative complications, biofilm.
Preoperative dental treatment
Key words: periodontal treatment, perioperative oral management, perioperative oral procedures, postoperative complications, focalized approach.
Facial hair length
Key words: beard cover, facial hair, bacterial shedding, clean shaven, mask.
Using multidose medication vials in the OR
Key words: multidose medication vial, patient treatment area, labeling, sterile access device, point of use.
Preparation of biobased guar gum polyelectrolyte complex coatings by sol‐gel method for improving the flame retardancy of ramie fabrics
Authors: Li Wenjian , Luo Fubin , Dai Yumei , Chen Denglong , Li Hongzhou 
Published: September 2024

AbstractIn this study, to improve the flame‐retardant properties of ramie fabrics (RFs), a polyelectrolyte complex (PEC) was prepared in a one‐step process using biobased guar gum (GG), polyethyleneimine (PEI), and ammonium polyphosphate (APP) and deposited on the surface of the RF to construct an intumescent flame‐retardant coating. Fabrics treated with PEC coatings exhibited excellent flame‐retardant properties. Specifically, the cone calorimeter test results revealed that an increase in sample weight of only 13.23 wt% resulted in significant reductions in the peak heat release rate (pHRR), total heat release (THR), and fire growth rate (FGR) of 91.37%, 65.12%, and 95.28%, respectively. Additionally, the limiting oxygen index (LOI) increased from 19.4% to 33.5%, and the fabrics self‐extinguished immediately after the ignition source was removed during the UL‐94 test. Scanning electron microscopy (SEM) of the char residue revealed expansion bubbles on the surface, suggesting that the PEC coating provides flame retardancy through a synergistic effect involving both the gas phase and the condensed phase. This study provides a simple and convenient solution for realizing green and efficient flame‐retardant coatings on RF.
Composite nanofibres of CuI‐polystyrene via electrospinning through critical control of solvation conditions
Authors: Ibraheem Muaathe A. , Davis Fred J. , Mohan Saeed D. , McKendrick John E. 
Published: September 2024

AbstractComposite nanofibres of copper (II) with various polymer matrices have been frequently reported. However, due to the lack of solubility of the Cu(I) moieties, Cu(I) electrospinning has proved more challenging. The objective of this study was to find a route to and prepare nanofibres containing copper iodide. This investigation describes the successful electrospinning of composite nanofibres of copper iodide (CuI) and polystyrene (PS) using a combination of two solvents to provide critical spinning conditions. The electrospinning solution was prepared by combining dimethylformamide (DMF) as the main solvent for PS and triethylamine (TEA) as a cosolvent; this mediates the dissolution of CuI. Electrospinning was accomplished under different parameters such as PS concentration, CuI concentration, and applied voltage. The outcome of the process was colored and smooth nanofibres that underwent analysis using scanning electron microscopy (SEM), energy dispersive X‐ray (EDX), X‐ray diffraction (XRD) and inductively coupled plasma ‐ mass spectrometry (ICP‐MS). The analysis findings emphasized the importance of the electrospinning parameters, specifically the concentration of PS and the applied voltage on successful fiber generation. However with control of these conditions composite nanofibres of CuI‐PS with uniform distribution of nanoscale crystallites of CuI can be successfully produced.
Grafting of maleic anhydride onto waste acrylonitrile butadiene styrene (ABS) and its application for compatibilization of ABS blends
Authors: Yan Mengchen , Wei Wenkang , Huang Yilun , Gao Dali , Wang Dong 
Published: September 2024

AbstractIncorporating recycled plastics into the manufacturing process is an essential way to establish a sustainable plastics economy. However, current processes are limited by the degradation of mechanical properties, high cost, and inconsistent product quality compared with their virgin counterparts. Here, we present an upcycling strategy for waste plastics where waste acrylonitrile‐butadiene‐styrene (reABS) is first grafted with maleic anhydride (MAH), then utilized to compatibilize nylon 6(PA6)/ABS and PA6/ABS/CaCO3 blends. The reABS‐g‐MAH exhibits improved Young's modulus and tensile strength, but lower strain at break and impact strength compared with reABS. As an additive, reABS‐g‐MAH effectively compatibilizes PA6/ABS and PA6/ABS/CaCO3 blends, indicated by greatly decreased PA6 domain size, homogeneous dispersion of fillers, and narrowed glass transition temperature regions between PA6 and ABS. Adding only 5 wt% reABS‐g‐MAH increases the Young's modulus, strain at break, and impact strength of PA6/ABS blends by 26%, 180%, and 110%, respectively, compared with uncompatibilized samples. Similarly, for PA6/ABS/CaCO3 blends, the strain at break and impact strength increase by 370% and 150%, respectively, while the Young's modulus and tensile strength show increases of 5% and 10%. The results show that this strategy of using polar groups to functionalize waste plastics as compatibilizers may open numerous opportunities for upcycling waste plastics.
Synthesis of lipid‐modified copolymers based on caprolactone via enzymatic ring‐opening polymerization and click chemistry and evaluation of their potential as vehicles in drug delivery
Authors: Posada Nestor C. , Sierra Cesar A. , Perez Leon D. 
Published: September 2024

AbstractThis research focuses on the application of click chemistry to the synthesis of amphiphilic lipidic copolymers with a target number of oleyl, cholesteryl, and linoleic pendant groups. The synthesis was performed using a two‐step approach. In the first step, copolymerization of ε‐caprolactone (CL) and α‐azido‐caprolactone (N3CL) was carried out using enzymatic ring‐opening polymerization (eROP) catalyzed by Candida Antarctica lipase B (CALB). This resulted in copolymers with an average molecular weight of 9.53 kDa, each containing approximately seven azide groups per chain. Subsequently, click chemistry was utilized to react P(N3CL‐co‐CL) copolymers with propargylated lipidic compounds, achieving azide group consumption higher than 88%. These lipidic copolymers exhibited reduced crystallinity, as evidenced by their lower melting enthalpy values. In addition, these materials were evaluated for the fabrication of nanostructured vehicles for curcumin (Cur@NP) using the solvent emulsion‐evaporation methodology. The lipidic copolymers demonstrated enhanced encapsulation efficiencies and drug loading capacities of 25 and 12%, respectively, tunable particle sizes in the range of 260–420 nm, and controlled release profiles over 30 h. Cur@NPs demonstrated notable antioxidant and antibacterial activities, particularly against Gram‐positive bacteria such as Staphylococcus aureus, achieving efficiencies close to 50%.
Impact of biocatalytic behavior of Shewanella sp. through electron transfer processes on effective treatment of beer brewing wastewater in a microbial fuel cell and power generation
Authors: Nourbakhsh Fatemeh , Zolfagharzadeh Fahameh , Pazouki Mohammad , Jafarinejad Shahryar 
Published: September 2024

AbstractThis study examines the performance of a microbial fuel cell (MFC) utilizing Shewanella bacteria through electrochemical impedance spectroscopy (EIS). Exo‐electrogen bacteria are key agents in an MFC. Shewanella sp. as a common exo‐electrogen bacteria can transfer electrons from the cell surface through different electron transfer mechanisms. In this work, EIS was used to probe the effects of biofilms of Shewanella sp. and the solution of 10% V/V Shewanella on the MFC performance. This research investigates the effects of both microbial biofilms and Shewanella bacterial solutions on MFC efficacy. Findings revealed that biofilm formation on the anode surface significantly reduces anode charge transfer resistance, thereby enhancing power generation. Notably, a 10% Shewanella solution resulted in a 25% higher power density compared to the biofilm. Furthermore, the MFC demonstrated up to 80% chemical oxygen demand removal efficiency in treating brewery wastewater. The study underscores the viability of Shewanella bacterial solutions as an efficient alternative to biofilms, emphasizing their role in improving MFC performance and wastewater treatment efficiency.
Truly the best of both worlds: Merging lineage‐specific and universal probe kits to maximize phylogenomic inference
Authors: Fonseca Luiz Henrique M. , Asselman Pieter , Goodrich Katherine R. , Nge Francis J. , Soulé Vincent , Mercier Kathryn , Couvreur Thomas L. P. , Chatrou Lars W. 
Published: September 2024

AbstractPremiseHybridization capture kits are now commonly used for reduced representation approaches in genomic sequencing, with both universal and clade‐specific kits available. Here, we present a probe kit targeting 799 low‐copy genes for the plant family Annonaceae.MethodsThis new version of the kit combines the original 469 genes from the previous Annonaceae kit with 334 genes from the universal Angiosperms353 kit. We also compare the results obtained using the original Angiosperms353 kit with our custom approach using a subset of specimens. Parsimony‐informative sites and the results of maximum likelihood phylogenetic inference were assessed for combined matrices using the genera Asimina and Deeringothamnus.ResultsThe Annonaceae799 genes derived from the Angiosperms353 kit have extremely high recovery rates. Off‐target reads were also detected. When evaluating size, the proportion of on‐ and off‐target regions, and the number of parsimony‐informative sites, the genes incorporated from the Angiosperms353 panel generally outperformed the genes from the original Annonaceae probe kit.DiscussionWe demonstrated that the new sequences from the Angiosperms353 probe set are variable and relevant for future studies on species‐level phylogenomics and within‐species studies in the Annonaceae. The integration of kits also establishes a connection between projects and makes new genes available for phylogenetic and population studies.
Ti3C2Tx MXene Electrode‐Electrolyte Interface Reactions at Different Stages of Charge/Discharge in Lithium and Sodium Half‐Cells
Authors: Nair Anjali V , Baji Dona Susan , Nair Shantikumar , Santhanagopalan Dhamodaran 
Published: September 2024

AbstractEnergy storage technologies necessitates efficient, cost effective, and durable storage systems like Li‐ion batteries (LIBs), with high energy density. Emerging 2D materials like MXenes have become significant for battery applications. Herein, titanium carbide (Ti3C2Tx) synthesized and lattice engineered via ‐OH surface terminations removal by thermal processing is well explained. The synthesized samples were subjected to annealing at 250 and 500 °C. All the samples were characterized using XRD, TEM, XPS, etc. Subsequently, they were tested in the half‐cell configuration for both lithium and sodium ion batteries (NIBs). It is observed that the best performance for lithium‐ion storage capacity was 200 mAh/g at 50 mA/g and 125 mAh/g at the same specific current for sodium‐ion storage for the 500 °C processed sample. However, for both the systems the cycling stability was exceptional maintaining high retention till the end of 1000 cycles. To establish the performance, electrochemical impedance and ex situ XPS results at different voltage of 1st charge/discharge were correlated for the best sample. Thus, providing information that is unavailable in the literature on MXene‐electrolyte interactions, kinetics and the chemical nature of solid‐electrolyte interface layer for both lithium and sodium‐ion batteries.
Experimentelle Untersuchungen zur Anwendbarkeit von recycelten Kohlenstofffasern in Faserbeton
Authors: Mack Vincent , Rempel Sergej 
Published: September 2024

AbstractIm Massivbau werden vor allem in massigen Konstruktionen sowie auch in statisch unbestimmten Bauteilen mit Kurzfasern bewehrte Betone eingesetzt. Diese Fasern übertragen auch nach Rissbildung Zugspannungen. In Deutschland ist vorwiegend der Einsatz von Stahlfasern durch Vorgaben der DAfStb‐Richtlinie „Stahlfaserbeton“ geregelt. Die internationale Norm fib Model Code 2010 und das fib Bulletin 105 lassen auch andere Fasermaterialien zu. In dieser Arbeit wird die Verwendung von recycelten Kohlenstofffasern als Bewehrung in Faserbeton untersucht, um dessen Tragfähigkeit und Duktilität zu erhöhen. Angesichts des zunehmenden Anteils von kohlenstofffaserverstärkten Polymeren (CFK) im Materialkreislauf, insbesondere in der Windenergiebranche, konzentriert sich diese Arbeit auf die Wiederverwendung von CFK‐Abfällen. Zwei Mischungen recycelter Kohlenstofffasern werden auf ihre Leistungsfähigkeit in Faserbeton mit variierenden Volumengehalten untersucht. Aufbauend auf einer Analyse der Fasermischungen werden durch experimentelle Untersuchungen Kennwerte ermittelt, die das Festigkeitsverhalten sowie die Frischbetoneigenschaften des mit Kohlenstofffasern bewehrten Betons (CFRC) beschreiben. Im 3‐Punkt‐Biegezugversuch kann der faserverstärkte Beton mit 2 Vol.‐% eine Steigerung der Biegezugfestigkeit von +60 % gegenüber dem unbewehrten Beton erreichen. Zudem zeigen die Untersuchungen, dass die Zugabe von Kohlenstofffasern die Verarbeitbarkeit beim Betoniervorgang erschwert.
Investigating the Influence of Additive Manufacturing and Ultrasonic Coating Parameters on Biopolymeric Scaffold Performance Using Response Surface Methodology
Authors: Sharma Shrutika , Mishra Abhinav , Jain Vivek , Gupta Vishal 
Published: September 2024

ABSTRACTTriply periodic minimal surface (TPMS) scaffolds have gained attention in additive manufacturing due to their unique porous structures, which are useful in biomedical applications. Unlike metallic implants that can cause stress shielding, polymeric scaffolds offer a safer alternative. This study is focused on enhancing the compressive strength of additive‐manufactured polylactic acid (PLA) scaffolds with a diamond structure. The response surface methodology (RSM)‐based experimental design was developed to study the influence of printing parameters. The fused deposition modeling (FDM) process parameters were optimized, achieving a compressive strength of 56.2 MPa. Subsequently, the scaffolds were fabricated at optimized parameters and underwent ultrasonic‐assisted polydopamine coating. With the utilization of the RSM approach, the study examined the effects of ultrasonic vibration power, coating solution concentration, and submersion time on compressive strength. The optimal coating conditions led to a maximum compressive strength of 92.77 MPa—a 65.1% improvement over the uncoated scaffold. This enhancement is attributed to the scaffold's porous structure, which enables uniform coating deposition. Energy‐dispersive x‐ray spectroscopy confirmed the successful polydopamine coating, with 10.64 wt% nitrogen content. These findings demonstrate the potential of ultrasonic‐assisted coating in improving the mechanical properties of PLA scaffolds, making them suitable for biomedical applications.
Covalent organic frameworks and related innovative materials in chiral separation and recognition
Authors: Qin Yuxin , Li Dan , Yao Tian , Ali Ahmad , Wu Jieyu , Yao Shun 
Published: September 2024

AbstractChiral recognition and enantioseparation are of paramount importance in various fields, including pharmaceuticals, agrochemicals, and material science. Covalent organic frameworks (COFs) have emerged as promising materials for chiral separation due to their unique structural features and tunable properties. This review provided a comprehensive overview of recent progress in the application of COFs and related innovative materials for chiral separation and recognition. Various strategies were analyzed for the design and synthesis of chiral COFs, including the incorporation of chiral building blocks, post‐synthetic modification, and the integration of chiral selectors. The applications of chiral COFs in chromatographic techniques, membrane separations, and other emerging methods were critically evaluated with the emphasis on their advantages and limitations. Additionally, the review summarized the potential of combining COFs with other nanomaterials, such as metal–organic frameworks (MOFs) and nanoparticles, to enhance chiral recognition and separation performance. The fundamental principles and mechanisms of chiral recognition were discussed, highlighting the role of chiral selectors and their interactions with enantiomers. Finally, current challenges and future perspectives in this field were discussed, providing insights into the development of more efficient and versatile chiral separation systems based on COFs and related materials.
Exploring the link between empathy, stress, altruism, and loneliness in university students during the COVID‐19 pandemic: A cross‐sectional study
Authors: Larrabee Sonderlund Anders , Wehberg Sonja , Assing Hvidt Elisabeth 
Published: September 2024

AbstractBackgroundEmpathy has been associated with a range of positive outcomes, including social connection, pro‐social behavior, and mental health. Nonetheless, acknowledging the multidimensional aspects of empathy, budding research indicates that sometimes empathy may precipitate negative health outcomes.AimIn the present paper, we explore the extent to which the multidimensional aspects of empathy—as measured by the Interpersonal Reactivity Index—may relate to the experience of increased stress during the COVID‐19 pandemic. We also examine potential behavioral moderators (altruism) and social mediators (loneliness) of any such effect.MethodWe conducted a cross‐sectional survey study of 2595 Danish university students and implemented linear regression analyses to determine the relationships between our key variables.ResultsIn both crude and adjusted regression models, our findings indicate positive associations between the IRI subscales Fantasy, Empathic Concern, and Personal Distress on self‐reported stress and loneliness. Perspective Taking was marginally and inversely associated with stress but not loneliness. Altruism did not moderate these associations, but loneliness did mediate the effects of Fantasy, Empathic Concern, and Personal Distress on stress.DiscussionOur results emphasize the importance of conceptualizing empathy in multi‐dimensional terms. Further, our study highlights the potential negative health consequences of empathy in certain settings. These results may help focus future research in this area and feed into mental health interventions.