bluuebunny/crossref_metadata_2025_split huggingface dataset:
Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes
Authors: Balasubramanian Krishnan 
Published: September 2022

AbstractWe have utilized the density functional theory (DFT) in conjunction with graph‐theoretical techniques to compute the vibrational, electronic and topological properties of porous nanographenes starting with the building blocks of kekulene, septulene, extended kekulenes, and circumkekulene. Furthermore, graph theoretically based spectral polynomials and other topological properties including Kekulé counts, delocalization energies, and resonance energies are computed for such structures and larger tessellations of kekulenes which are precursors to nanographene belts with multiple pores. The success of the DFT methods is demonstrated with the computed vibrational modes and infrared and Raman spectra of several of these structures. The computed spectral polynomials and the spectra reveal the underlying patterns of the energy levels and structural features and hence suggest the possibility of integration of graph theory with quantum chemical techniques for the computations of properties of large porous graphenes including the possibility of the Pariser–Parr–Pople (PPP) method with parameters extracted from machine learning of the DFT computations on a combinatorial library of precursors. Finally, the computations reveal that the porous structures can be tailored for sequestration of various ions including heavy metal ions for environmental remediation.
Recent progress in flow‐induced polymer crystallization
Authors: Nie Cui , Peng Fan , Cao Renkuan , Cui Kunpeng , Sheng Junfang , Chen Wei , Li Liangbin 
Published: September 2022

AbstractDuring industrial processing, such as film blowing and injection molding, semicrystalline polymers have to be subjected to external flow. Flow changes the nucleation rate, crystal morphology and polymorphism of polymers. As flow can be tunable, polymeric products with different macroscopic performance and versatile applications can be obtained. Understanding polymer crystallization with the presence of flow, or namely flow‐induced crystallization (FIC), is crucial to optimize polymer processing parameters and to understand phase transition under far‐from equilibrium conditions, as FIC is essentially a typical nonequilibrium process. Current review aims to summarizes recent achievements of FIC during last five years from three aspects: theory, experiment and simulation. First, we present the FIC model and theory, including the classical conformational entropy reduction model, the newly developed POLYdisperse STRain Accelerated Nucleation Dynamics (PolySTRAND) Model and uFIC Model. Then we discuss the FIC experiments under both well‐controlled flow and complex processing conditions. Finally, we show the recent advance of FIC in computer simulation. With the fast development in modeling efficiency, more detailed nucleation and structure transition processes during FIC can be obtained, which promote the study of molecular mechanisms of FIC.
Synthesis and characterization of a novel itaconic acid‐based internal emulsifier for anionic waterborne polyurethane
Authors: Kwon Yong Rok , Kim Hae Chan , Moon Seok Kyu , Kim Jung Soo , Chang Young‐Wook , Kim Dong Hyun 
Published: September 2022

AbstractA novel bio‐based liquefied internal emulsifier is synthesized through the thiol‐ene photo‐click reaction of itaconic acid (IA) and 1‐thioglycerol (TG), with the purpose to replace dimethylol propionic acid (DMPA), an internal emulsifier commonly used in the synthesis of waterborne polyurethane (WPU). Compared to WPU prepared with DMPA, a WPU sample synthesized using the IA‐based internal emulsifier (IATG) shows a smaller particle size as well as higher storage modulus, phase separation, and tensile strength. Increasing the IATG content while maintaining the NCO/OH ratio constant increases the specific gravity of the hard segment of WPU, which leads to a significant increase in the 100% modulus of the WPU films. In addition, the content of hydrophilic functional groups increases, resulting in the formation of a stable dispersion with small particle size. IATG is also more environmentally friendly than DMPA when used in the WPU synthesis, because it does not require the use of organic solvents. These results suggest that IATG is an effective environmentally friendly alternative to DMPA.
Milestoning simulation of ligand dissociation from the glycogen synthase kinase 3β
Authors: Rathnayake Samith , Narayan Brajesh , Elber Ron , Wong Chung F. 
Published: September 2022

AbstractAs drug‐binding kinetics has become an important factor to be considered in modern drug discovery, this work evaluated the ability of the Milestoning method in computing the absolute dissociation rate of a ligand from the serine–threonine kinase, glycogen synthase kinase 3β, which is a target for designing drugs to treat diseases such as neurodegenerative disorders and diabetes. We found that the Milestoning method gave good agreement with experiment with modest computational costs. Although the time scale for dissociation lasted tens of seconds, the collective molecular dynamics simulations total less than 1μs. Computing the committor function helped to identify the transition states (TSs), in which the ligand moved substantially away from the binding pocket. The glycine‐rich loop with a serine residue attaching to its tips was found to undergo large movement from the bound to the TSs and might play a role in controlling drug‐dissociation kinetics.
Modeling pesticide residue uptake by leguminous plants: a geocarpic fruit model for peanuts
Authors: Li Zijian 
Published: September 2022

AbstractBACKGROUNDPesticide residues are frequently found in leguminous plants; however, no modeling approaches predict residue concentrations in edible legume seeds. In this study, a geocarpic fruit model, simplified for neutral organic compounds, was proposed for high‐throughput simulations (over 700 pesticides) of the residue uptake by peanut plants, which characterized three scenarios, namely (i) pesticide foliar application during the pre‐seed development stage, (ii) foliar application during the seed development stage, and (iii) soil contamination before plant germination.RESULTSIn the foliar application scenario, in general, lipophilic pesticides have high simulated residue unit doses (RUDs, residue concentrations in plants per 1.0 kg ha−1 of pesticide application) in peanut leaves owing to intensified uptake via surface deposition, whereas hydrophilic pesticides have high simulated RUDs in peanuts because the uptake of residues via diffusion is enhanced. For the soil‐contamination scenario, organic compounds with moderate lipophilicity have a high bioconcentration potential (i.e. the soil–plant system) in leaves and peanuts, due to large transpiration stream concentration factors (TSCFs) that boost the uptake via transpiration.CONCLUSIONSThe simulation results have some degrees of agreement with field measurements, indicating that the proposed model can be used as a screening tool for dietary risk assessment of pesticides in peanuts. In future research, pH‐dependent physicochemical properties (e.g. soil–water partition coefficient and TSCF) and degradation rate constants of chemicals need to be refined to improve the simulation analysis. © 2022 Society of Chemical Industry.
Globalization‐driven internal migration in China: The impact of foreign direct investment and exports since 2000
Authors: Li Xue , Pan Zehan 
Published: September 2022

AbstractOver the past four decades, China has been involved in an economic globalization process that has generated millions of job opportunities, thereby encouraging population migration. Many studies discuss the link between economic globalization and international immigration, but little systematic research explores its impact on internal migration. By analyzing city‐level data since 2000, we find that foreign direct investment (FDI) encourages internal migration by investing in labour‐intensive export sectors and such impact evolves over time and space. Specifically, in 2000, 2005 and 2010, FDI promotes long‐distance migration through investment in exports. In 2015, the FDI effect disappears and exports independently encourage long‐distance migration. In contrast, short‐distance migration is mainly driven by local marketization. These findings indicate that in China, economic globalization and local marketization shape migration in different ways.
The evolution of survival of pulmonary arterial hypertension over 15 years
Authors: Hendriks Paul M. , Staal Diederik P. , van de Groep Liza D. , van den Toorn Leon M. , Chandoesing Prewesh P. , Kauling Robert M. , Mager Hans‐Jurgen , van den Bosch Annemien E. , Post Marco C. , Boomars Karin A. 
Published: September 2022

AbstractThe prognosis of pulmonary arterial hypertension (PAH) remains dismal. Over the years, multiple therapeutic advances have been introduced. This study evaluates the evolution of PAH survival over the past 15 years. We included 293 consecutive adult patients diagnosed with PAH between 2005 and 2019 (median age: 61.8 years, 70.3% female). Patients were divided into three cohorts based on the time of diagnosis: 2005–2009, 2010–2014, and 2015–2019 (2005–2009: n = 56; 2010–2014: n = 111; 2015–2019: n = 126). Transplant‐free survival was measured from the date of right heart catheterization until patients reached the composite endpoint of lung transplant or death. Multivariable cox‐pulmonary hypertension regression was used to study the effect of the time of diagnosis. The final cox model was fitted in both younger and older patients to evaluate the difference between these groups. During a median follow‐up time of 4.1 (interquartile range: 2.2–7.3) years, 9 patients underwent lung transplantation and 151 patients died. The median overall transplant‐free survival was 6.2 (5.5–8.0) years. Patients older than 56 years at baseline who were diagnosed in 2005–2009 showed better survival compared to patients diagnosed in 2010–2014 and 2015–2019 with an adjusted hazard ratio of, respectively, 2.12 (1.11–4.03) and 2.83 (1.41–5.69). Patients younger than 56 years showed neither an improved nor deteriorated survival over time. In conclusion, survival in patients with PAH did not improve over time, despite more available therapeutic options. This might be partly due to the changed demographic characteristics of the PAH patients and a still important diagnostic delay.
A Fluorescent Probe with a Double Reaction Site for Hydrazine Detection in Water Samples
Authors: Duan Ning , Deng Bing , Yang Shaoxiang , Tian Hongyu , Sun Baoguo 
Published: September 2022

AbstractA double reaction site fluorescent probe (probe PPEO) was developed. The probe detects hydrazine by reaction with an α, β‐unsaturated ketone and o‐aminophenyl. Probe PPEO was a rare two reaction site hydrazine fluorescent probe. The strategy of double reaction sites can improve the atomic utilization of the probe. The limit of detection (LOD) of probe PPEO for hydrazine was 10.40 nM, which below the limited standard. The fluorescence of the probe solution changes from colourless to yellowish‐brown with different concentrations of N2H4. Furthermore, probe PPEO can be used to detect the content of N2H4 in tap water, river water and mineral water.
All‐Gas‐Phase Synthesis of Heterolayered Two‐Dimensional Nanohybrids Decorated with Metallic Nanocatalysts for Water Splitting
Authors: Noh Seonmyeong , Lee Seungmin , Lee Jisun , Jo Hyemi , Lee Haney , Kim Minjin , Kim Hyungwoo , Kim Yoong Ahm , Yoon Hyeonseok 
Published: September 2022

AbstractHerein, a sequential gas‐phase process involving air jet milling followed by chemical vapor deposition (CVD), is demonstrated to be an efficient strategy for the fabrication of heterolayered 2D nanohybrids (2DNHs) decorated with nanocatalysts. Tens of grams of the nanohybrids, which is a substantial quantity at the laboratory scale, are produced in the absence of solvents and water, and without the need for an extra purification procedure. Air jet milling enables the development of binary/ternary heterolayered structures consisting of graphene, WSe2, and/or MoS2 via the gas‐phase co‐exfoliation of their bulk counterparts. Based on the X‐ray photoelectron and Raman spectroscopy data, the heterolayers of the 2DNHs exert chemical and electronic effects on each other, while diminishing the interactions between same‐component layers. Moreover, the electrochemically active surface area increases by >190% and the charge transfer resistance decreases by >35%. CVD is performed to introduce Pt and Ru nanoparticles with diameters of a few nanometers as additional electrocatalysts into the 2DNHs. The nanocatalyst‐decorated 2DNHs show excellent performance for the production of hydrogen and oxygen gases in water‐splitting cells. Notably, the proposed all‐gas‐phase processes allow for the large‐scale production of functional 2DNHs with minimal negative environmental impact, which is crucial for the commercialization of nanomaterials.
Touch‐Programmable Metasurface for Various Electromagnetic Manipulations and Encryptions
Authors: Chen Lei , Ma Qian , Luo Si Si , Ye Fu Ju , Cui Hao Yang , Cui Tie Jun 
Published: September 2022

AbstractPrevious programmable metasurfaces integrated with diodes or varactors require external instructions for field programmable gate arrays (FPGAs), which usually rely on computer‐inputs or pre‐loaded algorithms. But the complicated external devices make the coding regulation process of the programmable metasurfaces cumbersome and difficult to use. To simplify the process and provide a new interaction manner, a touch‐programmable metasurface (TPM) based on touch sensing modules is proposed to realize various electromagnetic (EM) manipulations and encryptions. By simply touching the meta‐units of the TPM, the state of the diodes can be changed. Through the touch controls, the TPM can achieve independent and direct manipulations of meta‐units and efficient inputs of coding patterns without using a FPGA or other control modules. Various coding patterns are demonstrated to achieve diverse scattering‐field control and flexible near‐field EM information encryptions, which verifies the feasibility of the TPM design. The presented TPM will have wide application prospects in imaging displays, wireless communications, and EM information encryptions.
Effiziente Nachweiskonzepte für geschweißte Mischverbindungen im Stahlbau
Authors: von Arnim Mareike , Eichler Stefan , Brätz Oliver , Hildebrand Jörg , Gericke Andreas , Kuhlmann Ulrike , Bergmann Jean Pierre , Flügge Wilko 
Published: September 2022

AbstractMischverbindungen aus normalfesten und hochfesten Stählen ermöglichen einen optimierten Materialeinsatz durch die Anpassung an die einwirkenden Kräfte. Das führt ökologisch und wirtschaftlich zu Vorteilen durch einen reduzierten Materialverbrauch und kleinere Schweißnahtgeometrien. Da normativ derzeit keine Regelungen für stumpfgeschweißte Mischverbindungen aus normalfesten und hochfesten Stählen bestehen, soll im laufenden Forschungsprojekt „Effiziente Nachweiskonzepte für Mischverbindungen im Stahlbau“ ein Bemessungsansatz dafür entwickelt werden. Darüber hinaus werden die bereits bestehenden Bemessungskonzepte für Stumpfnahtverbindungen und Kehlnahtverbindungen bis zur Stahlsorte S960 erweitert, sodass die geplante neue Fassung des Teils EN 1993‐1‐12 entsprechend ergänzt werden kann. Dafür werden umfangreiche experimentelle Untersuchungen zur Tragfähigkeit durchgeführt, bei denen die Einflussgrößen Grundwerkstoff, Schweißzusatz, Energieeintrag, Blechdicke und Nahtgeometrie variieren. Mit den erzielten Ergebnissen und weiterführenden Begleituntersuchungen können die Auswirkungen variierender Einflussgrößen auf die Tragfähigkeit der Schweißverbindungen identifiziert werden. Über erste Ergebnisse wird im Folgenden berichtet.
Study on the flexural properties and fiber‐selection method of fiber‐reinforced geopolymer concrete
Authors: Zhao Chenggong , Wang Zhiyuan , Wu Xinrui , Zeng Xianshuai , Zhu Zhenyu , Guo Qiuyu , Zhao Renda 
Published: September 2022

AbstractIn order to study the effect of different types of fibers on the bending properties of geopolymer concrete (GPC), a series of fiber‐reinforced geopolymer concrete (FRGPC) samples were prepared, and their flexural properties were evaluated by four point bending test and bending toughness evaluation index. Then, based on the fiber characteristic value (λ), a new bending strength prediction model and a three‐dimensional (3D) curved surface prediction model of the bending toughness of FRGPC are proposed and fitted. Finally, a new method for the selection of fibers in GPC is designed by calculating the derivative of the quadratic relationship between fiber reinforcement factor (S) and λ. The results show that all types of fibers have a certain effect on improving the bending strength of GPC samples, and the lifting rate is end‐hook steel fiber (SF), basalt fiber (BF), and short polyethylene polypropylene fiber (SPPF), from high to low. Mixing the above types of fibers with long polypropylene fibers (LPPF) will produce better performance. Among them, the hybrid fiber‐containing SF has the best performance. The bending performance prediction model deduced in this paper has a good correlation coefficient, which can be used to predict the bending performance of FRGPC. By making dS/dλ = 0 can calculate the optimal λ, and this λ can maximize the parameter S and guide the selection of optical fibers.
Review of High Entropy Alloys Electrocatalysts for Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reaction
Authors: Huo Xiaoran , Yu Huishu , Xing Bowei , Zuo Xiaojiao , Zhang Nannan 
Published: September 2022

AbstractRecently, high‐entropy alloys (HEAs) have been extensively investigated due to their unique structural design, superior stability, excellent functional feature and superior mechanical performance. However, most of the reported HEAs focus on studying the compositional design and microstructure and mechanical properties of materials. There are relatively few studies on electrochemical performance and theoretical studies of HEAs. In addition, the potential applications of HEAs as energy storage materials for electrocatalysts have attracted widely attention in the development and application aspects of electrocatalysis. It can be attributed to their high conductivity, excellent structural stability and superior electrocatalytic activities with small overpotential and abundant active sites, which is comparable to the commercial noble metal catalysts. In this review, firstly, we briefly discuss the concept and structure characteristics of high entropy alloys. Then, the research progress of high‐entropy alloys as electrocatalysis are also summarized, including hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR), respectively. Finally, the future development trend of HEAs is also prospected for energy conversion fields.
Desargues’s Perspective Theory: A Critical Interpretation of the Fundamental Theorem
Authors: Baglioni Leonardo , Migliari Riccardo 
Published: September 2022

AbstractThis short essay gets to the heart of the debate that arose about the upper part of Table 151 of theManière universelle, written by Abraham Bosse and Girard Desargues, to illustrate how the interpretation of the figure from a perspective point of view (see Jean Pierre Le Goff) not only is legitimate, but it can be also be extended as far as to acknowledge in the figure the complete representation of lines, planes and measurement operations. TheProposition fondamentale pour la pratique de la Perspectiveproves therefore to be the foundation of a general theory of perspective.
Notfallversorgung als risikoreicher Arbeitsplatz – Maßnahmen zum Umgang mit Gewalt gegen Beschäftigte
Authors: Beringer Vanessa , Wirth Tanja , Kazmierczak Lena , Reißmann Sonja , Schnieder Wilfried , Kottkamp Hans-Werner , Ullrich Greta , Nienhaus Albert , Harth Volker , Schablon Anja , Mache Stefanie 
Published: September 2022

ZusammenfassungHintergrundViele Mitarbeitende in der Notfallversorgung erleben verbale und körperliche Gewalt, die von Patient:innen oder Begleitpersonen ausgeht. Ziel der vorliegenden Arbeit ist es, Erkenntnisse darüber zu gewinnen, welche Maßnahmen zum Umgang mit Gewalt in der Notfallversorgung verfügbar sind und wie die Beschäftigten diese subjektiv bewerten.MethodikEine deutschlandweite Querschnittserhebung wurde 2020 mittels eines Online-Fragebogens durchgeführt. Der Fragebogen enthielt Items zu Maßnahmen zur Gewaltprävention, -intervention und -nachbereitung. Quantitative Daten wurden deskriptiv, Freitextangaben gemäß der qualitativen Inhaltsanalyse nach Mayring ausgewertet.ErgebnisseAn der Erhebung nahmen 349 Personen, davon 115 Leitungskräfte, teil. Die Verfügbarkeit von Sicherheitspersonal und eine standardisierte Meldung von Vorfällen wurden als wichtige Maßnahmen zum Umgang mit Gewalt erachtet. Von den Leitungskräften gaben 67 % an, keinen Sicherheitsdienst zu haben, während 56 % berichteten, dass gemeldete Gewaltereignisse nicht strukturiert aufgearbeitet werden. Eine hohe Arbeitsbelastung in der Notfallversorgung kann die Umsetzung von Maßnahmen behindern. Insgesamt wurde die Forderung nach verstärkter Unterstützung durch Vorgesetzte und die Klinikleitung deutlich.SchlussfolgerungEs zeigt sich, dass Beschäftigte bestimmte Maßnahmen als wirksam erachten, diese oft aber nicht konsequent umgesetzt werden. Es bedarf einer strukturierten Meldung von Gewaltvorfällen gegen Beschäftigte, um die Prävalenz realitätsnah abbilden zu können. Neben der Aufstockung des (Pflege‑)Personals kann der eingeschränkte Zutritt für Begleitpersonen zu einer Reduktion des Konfliktpotenzials führen.
Klinische Diagnostik, Differenzialdiagnostik, Pathogenese- und Stadienmodell der Arthrofibrose
Authors: Traut Philipp 
Published: September 2022

ZusammenfassungDie Arthrofibrose (AF) gehört zu den häufigsten Komplikationen nach Verletzungen und operativen Eingriffen an Gelenken, v. a. nach Gelenk- und Kreuzbandersatz. Alle großen Gelenke können betroffen sein, am häufigsten ist es jedoch das Kniegelenk. Es kommt zur schmerzhaften Bewegungseinschränkung durch Vermehrung von fibrotischem Gewebe innerhalb und teilweise auch außerhalb des Gelenks. Der normale Heilungsprozess ist durch mechanische und emotionale Stressoren sowie starke Schmerzreize gestört. Die AF tritt zu 90 % schon wenige Tage nach der Verletzung oder Operation auf, sodass die Qualitätsstandards nicht erreicht werden können. Durch Physiotherapie und Rehabilitation kann oft keine wesentliche Verbesserung der Funktion erreicht werden, sodass die Aktivitäten des täglichen Lebens (ADL) stark eingeschränkt sind. Klinische Diagnostik, Differenzialdiagnostik sowie ein neues Pathogenese- und Stadienmodell der primären AF mit den daraus abgeleiteten therapeutischen Prinzipien werden vorgestellt.
Hosts and environments: a (large-scale) radio history of AGN and star-forming galaxies
Authors: Magliocchetti Manuela 
Published: September 2022

AbstractDespite their relative sparseness, during the recent years it has become more and more clear that extragalactic radio sources (both AGN and star-forming galaxies) constitute an extremely interesting mix of populations, not only because of their intrinsic value, but also for their fundamental role in shaping our universe the way we see it today. Indeed, radio-active AGN are now thought to be the main players involved in the evolution of massive galaxies and clusters. At the same time, thanks to the possibility of being observed up to very high redshifts, radio galaxies can also provide crucial information on both the star-formation history of our universe and on its large-scale structure properties and their evolution. In the light of present and forthcoming facilities such as LOFAR, MeerKAT and SKA that will probe the radio sky to unprecedented depths and widths, this review aims at providing the current state of the art on our knowledge of extragalactic radio sources in connection with their hosts, large-scale environments and cosmological context.