bluuebunny/crossref_metadata_2025_split huggingface dataset:
Enhancing the interfacial bond strength of aluminum/polymer laminated film of the soft package lithium‐ion battery through polydopamine surface modification
Authors: Xu Jiajun , Xu Shiai 
Published: December 2022

AbstractThe aluminum (Al) foil used in Al/polymer laminated film of the soft package lithium‐ion battery (LIB) is widely treated with a hexavalent chromate conversion coating to increase the adhesive strength and durability of the adhesive joint. Given that hexavalent chromate is toxic and carcinogenic, a novel and chromate‐free method was developed in this study for surface modification of the Al foil using polydopamine (PDA) functionalization after titanium (Ti) chemical conversion. Ti conversion favors the deposition of PDA and introduces more functional groups of PDA on the Al surface. A novel polypropylene‐based hot melt adhesive, MAH‐g‐(PP/PBE), was prepared by melt grafting of maleic anhydride on the blend of polypropylene and propylene‐based elastomer for use as the inner adhesive of Al/polymer laminated film. Then, treated Al foil/MAH‐g‐(PP/PBE) composites were prepared and their interfacial adhesive strengths were investigated. The results show that the amine and catechol groups of PDA improve the interfacial adhesion between adhesive and Al foil by improving the wettability and interfacial interaction. The peel strength between MAH‐g‐(PP/PBE) and PDA functionalized Al foil after Ti conversion treatment can reach 3.55 N/mm, which is increased by 322% compared with that between MAH‐g‐PP and untreated Al foil. PDA functionalization after Ti chemical conversion and MAH‐g‐(PP/PBE) have great potential to improve interfacial adhesion of Al/polymer laminated film used in LIB package.
Realizing simultaneous high‐temperature strength and low‐temperature elongation in polyolefin elastomer toughened polypropylene via controlling the dispersed phase size
Authors: Chen Lei , Cao Bin , Guo Xuewen , Quan Yiwu , Yan Shanzhi 
Published: December 2022

AbstractThe properties of modified polypropylene (PP) materials are closely related to their phase structure. In this work, polyolefin elastomer (POE)‐toughened PP materials with different phase structures were designed by using various types of POEs (ethylene‐butene 710, 110, ethylene‐propylene 6202, ethylene‐octene 8200). Then, the effects of phase separation in PP/POE blends on both thermal and tensile properties as well as ultraviolet (UV) resistance were investigated. The results revealed that the POE type hardly affected the melt flow rate, melting or crystallization behavior of the modified PP samples. Moreover, scanning electron microscopy results showed that POE6202 had a smaller dispersed phase size in PP (0.1–0.5 μm), which improved the low‐temperature elongation at break. PP/POE110 blends with a larger microdomain (1–5 μm) had better high‐temperature tensile strength. Further, when toughened with POE110 and POE6202 simultaneously, modified PP had excellent low‐temperature elongation (272%@ −40°C) without sacrificing as much of its high‐temperature tensile strength (10.4 MPa@70°C). Finally, Electron Paramagnetic Resonance tests showed that the addition of amorphous POE decreased the intensity of free radicals generated in PP during irradiation and promoted their attenuation during decay. This indicated that the introduction of POE improved the UV resistance of PP.
Development of an Automated Platform for C(sp3)−C(sp3) Bond Formation via XAT Chemistry
Authors: Pijper Brenda , Abdiaj Irini , Leonori Daniele , Alcázar Jesus 
Published: December 2022

AbstractIncreasing Fsp3 in drug molecules is of high importance in the pharmaceutical industry to escape the flatland. However, there is a lack of diverse methods to introduce C(sp3) into a molecule in library synthesis. In this work, we report the combination of continuous flow chemistry with photochemistry to create an automated platform for library synthesis using halogen atom transfer (XAT) reaction to increase Fsp3 in drug molecules. The chemistry has a broad scope of alkyl halides and electron deficient alkenes. We report a library synthesis of 84 compounds with a productivity of 1.5 reactions per hour, a scope of 51 isolated compounds and the reproducibility and scalability of the chemistry. Providing an efficient automated tool to synthesize drug‐like molecules with increased Fsp3 in drug discovery and development.
Effect of Geometric Parameters on the Performance of a Membrane‐Based Enthalpy Exchanger
Authors: Gao Ning , Lei Yonggang , Wang Yonghui , Du Baocun , Song Chongfang , Wang Liming 
Published: December 2022

AbstractA membrane‐based enthalpy exchanger (MBEE) with partial inlet is proposed. Numerical simulations were conducted to investigate the effect of Reynolds number (Re), the ratio of entrance area to channel cross‐sectional area Re−c, and channel length/width ratio Rl−w on the performance of the MBEE. Effectiveness, pressure loss, and flow patterns were evaluated for optimization. Moreover, the entransy theory was applied to analyze the mechanism of the heat transfer enhancement of the MBEE. The results indicate that the larger the Re–c, the higher the effectiveness and lesser pressure drop of the MBEE at the same volumetric flow rate. The total heat exchange rate per unit area and the pressure drop per unit length are reduced with the increasing of Rl–w .
Characterization of brewer's spent grain extracts by tandem mass spectrometry and HPLC‐DAD: Ferulic acid dehydrodimers, phenolamides, and oxylipins
Authors: Becker Daniela , Stegmüller Simone , Richling Elke 
Published: December 2022

AbstractBrewer's spent grain (BSG) is a major by‐product of the brewing industry which is generated in high amounts. In recent years, sustainable food production has become more and more important. BSG mainly used as cattle feed has gained high interest due to not only its valuable ingredients such as fiber and proteins but also secondary metabolites remaining in BSG after the brewing process and known for many biological effects. In the present study, various methods were applied, such as acetone extraction (A), alkaline hydrolysis followed by ethyl acetate extraction (HE), and acetone extraction of alkaline hydrolysis residue (HA). Compounds present in the respective bioactive extracts were characterized by mass spectrometry to identify the active compounds. Various hydroxycinnamic acid derivatives as well as oxylipins and some dicarboxylic acids, such as azelaic acid, were present in HE and HA extracts. In contrast, some catechins and phenolamides, such as numerous hordatines, as well as oxylipins and phospholipids were detected in A extracts. Quantification using HPLC‐DAD revealed hordatine contents up to 172.2 ± 2.1 μg p‐coumaric acid equivalents/mg extract. Hydroxycinnamic acid derivatives content accounted for up to 48% of the total extract (HE extracts) but only around 3% of the total HA extracts. In summary, all extracts contained secondary plant metabolites belonging to different classes, ranging from hydroxycinnamic acids to phenolamides, such as not only hordatines but also oxylipins, which were identified for the first time in BSG.
CCUS or no CCUS? Societal support for policy frameworks and stakeholder perceptions in France, Spain, and Poland
Authors: Wesche Julius , Germán Silvia , Gonçalves Lila , Jödicke Ilon , López‐Asensio Sergi , Prades Ana , Preuß Sabine , Algado Christian Oltra , Dütschke Elisabeth 
Published: December 2022

AbstractCarbon capture, utilization and sequestration (CCUS) is a potentially relevant option to limit greenhouse gas emissions. The development of CCUS has so far been slow in spite of substantial plans for implementation for example by the European Union. Lack of societal support is among the reasons cited for this gap between ambitions and implementation. Against this background, this paper simultaneously looks into the policy framework as well as stakeholder perceptions of CCUS as indicators for societal support. The focus is on three regions in three different European countries (Ebro Basin, Spain; Paris Basin, France; Upper Silesia, Poland) and a potential implementation of CCUS in these regions. The empirical data this paper draws on consists of 40 stakeholder interviews on the regional and national level. Our analysis points to differences between the countries with France being most advanced. The main driver for the development of CCUS in all three countries is (local) economic benefit by preserving existing or creating new industries. Barriers include costs, potential environmental impacts, and to some extent lack of support from policymakers and the public. © 2022 The Authors. Greenhouse Gases: Science and Technology published by Society of Chemical Industry and John Wiley & Sons Ltd.
Age‐related differences in functional network segregation in the context of sex and reproductive stage
Authors: Ballard Hannah K. , Jackson T. Bryan , Symm Abigail C. , Hicks Tracey H. , Bernard Jessica A. 
Published: December 2022

AbstractAge is accompanied by differences in the organization of functional brain networks, which impact behavior in adulthood. Functional networks become less segregated and more integrated with age. However, sex differences in network segregation declines with age are not well‐understood. Further, network segregation in the context of female reproductive stage is relatively understudied, though unmasking such relationships would be informative for elucidating biological mechanisms that contribute to sex‐specific differences in aging. In the current work, we used data from the Cambridge Centre for Ageing and Neuroscience (Cam‐CAN) repository to evaluate differences in resting‐state network segregation as a product of sex and reproductive stage. Reproductive stage was categorized using the Stages of Reproductive Aging Workshop (STRAW+10) criteria. Replicating prior work, we investigated the following functional networks: auditory, cerebellar‐basal ganglia, cingulo‐opercular task control, default mode, dorsal attention, fronto‐parietal task control, salience, sensory somatomotor mouth, sensory somatomotor hand, ventral attention, and visual. First, our results mirror findings from previous work indicating that network segregation is lower with increasing age. Second, when analyzing associations between network segregation and age within each sex separately, we find qualitative differences between females and males. Finally, we report significant effects of reproductive stage on network segregation, though these findings are likely driven by age. Broadly, our results suggest that impacts of sex may be important to evaluate when investigating network segregation differences across adulthood, though further work is needed to determine the unique role of menopause and sex hormones on the organization of functional brain networks within aging females.
Retracted: Virtual clinic in pregnancy and postpartum healthcare: A systematic review
Authors: Shamsabadi Ahmadreza , Dashti Mohsen , Ghasemzadeh Afsaneh , Mehraeen Esmaeil , Saber Mashhad Taraqi Ashraf , Jalali Aliakbar , Pashaei Zahra , Pashaei Alireza 
Published: December 2022

AbstractBackground and AimsTo monitor the health status of pregnant women moment by moment, new technologies in the field of telemedicine can be used, such as virtual visits and virtual clinics. During the COVID‐19 pandemic, by using these technologies, useful and satisfactory services have been provided to pregnant mothers. The aim of this study is to specify the applications, features, and infrastructure of a comprehensive virtual clinic in the field of gynecological and pregnancy care.MethodsA systematic review search was conducted through the scientific databases from February 2013 to February 2022 using Scopus, Web of Science, and PubMed. Furthermore, manual searches in Google Scholar and the reference lists of included studies were carried out.ResultsIn this systematic review we included 16 articles that reported experiences in virtual clinics in pregnancy and postpartum healthcare. The involved studies were experimental, cohort, and cross‐sectional studies. The target group users were pregnant or women who gave birth and families of neonatal. The application of virtual clinics was for the visit, consultation, monitoring, follow‐up, and home care virtually. Highly satisfaction scores of caregivers after virtual visits and consultation were reported. There were some challenges during virtual visits and consultation; the most important challenge was a poor internet connection.ConclusionThe reviewed studies show promising outcomes according to patient and provider satisfaction. We predict that telehealth will become a growingly significant part of gynecological care in the future.
Automated handling of complex chemical structures in Z‐matrix coordinates—The chemcoord library
Authors: Weser Oskar , Hein‐Janke Björn , Mata Ricardo A. 
Published: December 2022

AbstractIn this work, we present a fully automated method for the construction of chemically meaningful sets of hierarchical nonredundant internal coordinates (ICs; also commonly denoted as Z‐matrices) from the Cartesian coordinates of a molecular system. Particular focus is placed on avoiding ill‐definitions of angles and dihedrals due to linear arrangements of atoms, to consistently guarantee a well‐defined transformation to Cartesian coordinates, even after structural changes. The representations thus obtained are particularly well suited for pathway construction in double‐ended methods for transition state search and optimizations with nonlinear constraints. Analytical gradients for the transformation between the coordinate systems were derived for analytical geometry optimizations purely in Z‐matrix coordinates. The geometry optimization was coupled with a Symbolic Algebra package to support arbitrary nonlinear constraints in Z‐matrix coordinates, while retaining analytical energy gradient conversion. The difference to the commonly used nonhierarchical IC transformations is discussed. Sample applications are provided for a number of common chemical reactions and illustrative examples.
Development and benchmarking of the first fast Monte Carlo engine for helium ion beam dose calculation: MonteRay
Authors: Lysakovski Peter , Besuglow Judith , Kopp Benedikt , Mein Stewart , Tessonnier Thomas , Ferrari Alfredo , Haberer Thomas , Debus Jürgen , Mairani Andrea 
Published: December 2022

AbstractBackgroundMonte Carlo (MC) simulations are considered the gold‐standard for accuracy in radiotherapy dose calculation; however, general purpose MC engines are computationally demanding and require long runtimes. For this reason, several groups have recently developed fast MC systems dedicated mainly to photon and proton external beam therapy, affording both speed and accuracy.PurposeTo support research and clinical activities at the Heidelberg Ion‐beam Therapy Center (HIT) with actively scanned helium ion beams, this work presents MonteRay, the first fast MC dose calculation engine for helium ion therapy.MethodsMonteRay is a CPU MC dose calculation engine written in C++, capable of simulating therapeutic proton and helium ion beams. In this work, development steps taken to include helium ion beams in MonteRay are presented. A detailed description of the newly implemented physics models for helium ions, for example, for multiple coulomb scattering and inelastic nuclear interactions, is provided. MonteRay dose computations of helium ion beams are evaluated using a comprehensive validation dataset, including measurements of spread‐out Bragg peaks (SOBPs) with varying penetration depths/field sizes, measurements with an anthropomorphic phantom and FLUKA simulations of a patient plan. Improvement in computational speed is demonstrated in comparison against reference FLUKA simulations.ResultsDosimetric comparisons between MonteRay and measurements demonstrated good agreement. Comparing SOBPs at 5, 12.5, and 20 cm depth, mean absolute percent dose differences were 0.7%, 0.7%, and 1.4%, respectively. Comparison against measurements behind an anthropomorphic head phantom revealed mean absolute dose differences of about 1.2% (FLUKA: 1.5%) with per voxel errors ranging from ‐4.5% to 4.1% (FLUKA: ‐6% to 3%). Computed global 3%/3 mm 3D‐gamma passing rates of ∼99% were achieved, exceeding those previously reported for an analytical dose engine. Comparisons against FLUKA simulations for a patient plan revealed local 2%/2 mm 3D‐gamma passing rates of 98%. Compared to FLUKA in voxelized geometries, MonteRay saw run‐time reductions ranging from 20× to 60×, depending on the beam's energy.ConclusionsMonteRay, the first fast MC engine dedicated to helium ion therapy, has been successfully developed with a focus on both speed and accuracy. Validations against dosimetric measurements in homogeneous and heterogeneous scenarios and FLUKA MC calculations have proven the validity of the physical models implemented. Timing comparisons have shown significant speedups between 20 and 60 when compared to FLUKA, making MonteRay viable for clinical routine. MonteRay will support research and clinical practice at HIT, for example, TPS development, validation and treatment design for upcoming clinical trials for raster‐scanned helium ion therapy.
Development of a neighborhood obesogenic built environment characteristics index for the Netherlands
Authors: Lam Thao Minh , Wagtendonk Alfred J. , den Braver Nicolette R. , Karssenberg Derek , Vaartjes Ilonca , Timmermans Erik J. , Beulens Joline W. J. , Lakerveld Jeroen 
Published: December 2022

AbstractObjectiveEnvironmental factors that drive obesity are often studied individually, whereas obesogenic environments are likely to consist of multiple factors from food and physical activity (PA) environments. This study aimed to compose and describe a comprehensive, theory‐based, expert‐informed index to quantify obesogenicity for all neighborhoods in the Netherlands.MethodsThe Obesogenic Built Environment CharacterisTics (OBCT) index consists of 17 components. The index was calculated as an average of componential scores across both food and PA environments and was scaled from 0 to 100. The index was visualized and summarized with sensitivity analysis for weighting methods.ResultsThe OBCT index for all 12,821 neighborhoods was right‐skewed, with a median of 44.6 (IQR = 10.1). Obesogenicity was lower in more urbanized neighborhoods except for the extremely urbanized neighborhoods (>2500 addresses/km2), where obesogenicity was highest. The overall OBCT index score was moderately correlated with the food environment (Spearman ρ = 0.55, p <0.05) and with the PA environment (ρ = 0.38, p <0.05). Hierarchical weighting increased index correlations with the PA environment but decreased correlations with the food environment.ConclusionsThe novel OBCT index and its comprehensive environmental scores are potentially useful tools to quantify obesogenicity of neighborhoods.
Introducing N‐Heteroaromatic Bases into Copper(II) Thiosemicarbazon Complexes: A Way to Change their Biological Activity
Authors: Ulchina Ianina , Graur Vasilii , Tsapkov Victor , Chumakov Yurii , Garbuz Olga , Burduniuc Olga , Ceban Emil , Gulea Aurelian 
Published: December 2022

AbstractThree new copper(II) complexes, [Cu(1,10‐Phen)(L)] (1), [Cu(2,2′‐Bpy)(L)] (2) and [Cu(3,4‐Lut)(L)] (3), where H2L=2‐[(2,4‐dihydroxyphenyl)methylidene]‐N‐(prop‐2‐en‐1‐yl)hydrazine‐1‐carbothioamide, 1,10‐Phen=1,10‐phenanthroline, 2,2′‐Bpy=2,2′‐bipyridine, 3,4‐Lut=3,4‐lutidine, have been synthesized and characterized by elemental analysis, FTIR spectroscopy and single crystal X‐ray crystallography (1, 2). All compounds are mononuclear. The introduction of a monodentate N‐heteroaromatic base (3,4‐dimethylpyridine) has led to a significant increase of antimicrobial activity against Gram‐negative Escherichia coli and antifungal activity against Candida albicans compared to the pro‐ligand and the precursor complex [Cu(L)H2O]. The introduction of bidentate N‐heteroaromatic bases did not lead to such increase of antimicrobial and antifungal activities. Moreover, complex 3 surpasses the inhibitory activity of tetracycline toward Enterobacter cloacae and the inhibitory activity of fluconazole toward Candida parapsilosis and Cryptococcus neoformans. The study of antioxidant activity against cation radicals ABTS⋅+ showed that complexes 1–3 are more active than Trolox, but only introduction of the monodentate N‐heteroaromatic base (3,4‐dimethylpyridine) led to the increase of antioxidant properties compared to the precursor complex.
Introduction to The Plant Phenome Journal special section on belowground phenotyping
Authors: Tracy Saoirse R. , Northrup Daniel L. 
Published: December 2022

AbstractThe Plant Phenome Journal is excited to present 10 papers that were submitted in a special section on belowground phenotyping. Plant roots and their environment are important for crop resilience and resource efficiency. To meet growing productivity challenges, breeders will benefit from tools that are developed to optimize belowground traits.
A study on inspection schemes in optimal design of control charts for deteriorating processes
Authors: Pasha M. A. , Deardon Rob , Rahim Abdur 
Published: December 2022

AbstractThe non‐uniform inspection scheme obtained by the constant integrated hazard procedure overcomes the uniform scheme economically in optimal design of control charts. The comperative study is generalized in this paper to an optimization problem which looks for the optimal sampling points among all possible sampling schemes. The objective function is simplified here by modelling sequential time intervals as a family of functions of the first sampling interval, which also has been induced by the constant integrated hazard approach. The study demonstrates the model implementation through the economic design of and T2‐Hotelling control charts, both under the two widely used process failure mechanisms, that is, Weibull and Chen distributions. A comprehensive numerical investigation illustrates the possibility of existence of sampling schemes which outperform the constant integrated hazard approach and emphasizes the necessity of further investigation into the solution procedure.
Structural Properties Covalent Organic Frameworks (COFs): From Dynamic Covalent Bonds to their Applications
Authors: Heravifard Zahra , Akbarzadeh Ali Reza , Tayebi Leila , Rahimi Rahmatollah 
Published: December 2022

AbstractCovalent organic frameworks (COFs) are classified as lightweight, ordered, porous organic polymeric compounds. COF‐based materials are comprised of the covalent bonds of lightweight elements, such as C, B, O, Si, and N, with structural units. They can be used in various industrial applications. There have been significant advances in the design and synthesis of covalent organic frameworks and their applications in gas storage, catalysis, adsorption, purification of small molecules, optoelectronics, molecular sensing, biomedical, targeted drug delivery, conductive membrane, and energy storage. COFs demonstrate fascinating optical and electrical properties. This review has endeavored to categorize and investigate the essential physicochemical properties of COFs for further studies and investigations.