bluuebunny/crossref_metadata_2025_split huggingface dataset:
Nucleophilicity Parameters for Nitroalkyl Anions in Methanol and Structure‐Reactivity Analysis
Authors: Necibi Feriel , Ben Salah Saida , Hierso Jean‐Cyrille , Fleurat‐Lessard Paul , Ayachi Sahbi , Boubaker Taoufik 
Published: February 2023

AbstractA kinetic study is reported for the addition of nitroalkyl anions 2 a–c at the C‐7 position of the 4‐nitrobenzochalcogenadiazoles 1 a–c in methanol at 20 °C. By using the Mayr approach, the nucleophilicity parameters N and the nucleophile specific parameters sN of these nitroalkyl anions 2 a–c have been determined and discussed. The structure‐reactivity relationships are discussed, and it is shown that the measured nucleophilicity parameters (N) of anions 2 a–c are linearly related (r2=0.9934) to their acidity constant (pKaHMeOH) in methanol. In addition, satisfactory linear correlation has been evidenced between the experimental nucleophilicity N parameter and the theoretical model of nucleophilicity ω−1 for the various nitroalkyl anions 2 a–c in methanol.
A study of refractory carbon deposits on Ni/Al2O3 catalysts for dry reforming of methane
Authors: Kwon Yongtak , Eichler J. Ehren , Floto Michael E. , Smith Lettie A. , Satkoski Aaron M. , Mullins C. Buddie 
Published: February 2023

AbstractWhen investigating carbonaceous species on a catalyst via temperature‐programmed techniques, both the nature of the carbons and the possibility of the catalytic reaction of carbonaceous species should be considered. Here we examined CH4 decomposition (carbon deposition from CH4) and the reverse Boudouard reaction (carbon elimination by CO2) on the Ni/Al2O3 catalyst using sequential temperature‐programmed experiments. Carefully considering both the location and characteristics of carbon deposits formed on the Ni/Al2O3 catalyst, we conclude that carbons located on the Al2O3 support are challenging to remove by CO2 regardless of their nature, indicating the importance of support activity in reducing carbon deposits. In this study, the incorporation of cesium (Cs) into Al2O3 shows no effect on the prevention of carbon deposition from CH4 but does show an enhancement of carbon removal via the reverse Boudouard reaction, resulting in less coke formation on the Ni/Cs doped Al2O3 catalyst than the Ni/Al2O3 catalyst by 17 % for the dry reforming of methane.
High Activity and Selectivity towards Ethyl Methyl Carbonate through Optimizing Surface Acidity and Alkalinity of the Transesterification Catalyst
Authors: Yan Pinmei , Zhang Xin , Huang Yuanyuan , Liu Gengwei , Liu Peng , Li Chenjie , Pan Pengbin , Yao Yuangen 
Published: February 2023

AbstractEthyl methyl carbonate (EMC) is the product of the partial transesterification of dimethyl carbonate (DMC) with ethanol (EtOH). How to modulate the catalyst with suitable acidity and alkalinity is of key importance for achieving both high activity and selectivity toward EMC. Herein, an Mg−Zn−P/AT‐ZSM‐5 catalyst with moderate basicity and moderate acidity was intelligently designed by the co‐doping of Mg−Zn−P after the desilication of ZSM‐5. Under the optimized reaction conditions, the EtOH conversion can reach 99.1 % with a high EMC selectivity of 96.3 %. Based on the results of multiple characterizations, the enhanced EtOH conversion and high EMC selectivity should be attributed to the well dispersed supported metal species, and enhanced metal‐support interactions, especially the suitable surface acidity and alkalinity property of the catalyst. Such work provides a more reasonable design strategy for the preparation of a catalyst used for the transesterification reaction of DMC and EtOH to selectively produce high‐valued EMC.
The Exact Morphology of Metal Organic Framework MIL‐53(Fe) Influences its Photocatalytic Performance**
Authors: Pazhand Hooman , Sabbagh Alvani Ali Asghar , Sameie Hassan , Salimi Reza , Poelman Dirk 
Published: February 2023

AbstractControllable synthesis of Metal‐organic frameworks (MOFs) with well‐defined morphology, composition and size is of great importance towards understanding their structure‐property relationship in various applications. Herein, the effect of morphology of photocatalysts on their optical behavior and photocatalytic efficiency was identified utilizing physical synthetic parameters for methylene blue removal. For this purpose, MIL‐53(Fe) was fabricated as an efficient photocatalyst via solvothermal approach using chloride and nitrate salts as different secondary block unit (SBU) sources. Each of the powders obtained by two metal sources was synthesized at three different temperatures (120, 150, and 180 °C). The fabricated MOFs were methodically investigated and characterized in terms of structural, textural, morphological and optical. The obtained empirical data confirmed that the particles synthesized at 120 °C using iron chloride exhibit the highest efficiency for methylene blue removal. This could be associated to their high surface area and UV light absorption in comparison with other samples. These results can be considered in future research to maximize degradation of organic dyes as a serious pollutant in wastewater.
Exploring a Bis‐imine Derived Azide Containing Dinuclear Iron(III) Complex: Fluorescence Recognition of F− and Atmospheric CO2 Fixation
Authors: Taniya Seikh , Khanra Somnath , Salam Noor , Das Debasis 
Published: February 2023

AbstractA bis‐imine derivative is used for the synthesis of a dinuclear Fe(III) complex (F2) in presence of azide ion, the structure of which is confirmed by single crystal X‐ray diffraction analysis. The F2 selectively recognizes F− via turn on fluorescence at micro‐molar level. In presence of F−, non‐fluorescent F2 assumes an average life time, 1.17 ns. In addition, preliminary studies on catalytic efficiency of F2 for fixation of atmospheric CO2 by transforming epoxide to cyclic carbonate is impressive with almost 99 % yield under optimum conditions.
Socio‐emotional adjustment throughout the COVID‐19 pandemic: A longitudinal study of elementary school‐aged children from low‐income neighbourhoods
Authors: Busch Julian , Haehner Peter , Spierling Sarah K. , Leyendecker Birgit 
Published: February 2023

AbstractChildren's socio‐emotional adjustment during the COVID‐19 pandemic could depend on their pre‐pandemic risk of heightened socio‐emotional distress and available resources. In a sample of elementary school‐aged children from low‐income neighbourhoods in Germany, we examined children's socio‐emotional adjustment throughout two pandemic‐related school closing periods of 5 months each and explored possible determinants of their adjustment. On three occasions before and after school closing, home‐room teachers reported on the distress of 365 children (Mage = 8.45, 53% female) and provided information on their family backgrounds and internal resources. We studied child pre‐pandemic risk of low socio‐emotional adjustment based on low basic care by families and group membership (i.e., recently arrived refugee, deprived Roma family). We studied child resources regarding families' home learning support during school closings and selected internal resources of the children (German reading skills, academic ability). Results showed that children's distress did not increase throughout the school closings. Instead, their distress remained at constant levels or even decreased. On pre‐pandemic risk, only low basic care was linked to higher levels of distress and worse trajectories. On child resources, home learning support, academic ability, and German reading skills were inconsistently linked to less distress and better trajectories depending on the school closing period. Our findings suggest better‐than‐expected socio‐emotional adjustment of children from low‐income neighbourhoods during the COVID‐19 pandemic.
Developing Outstanding Bifunctional Electrocatalysts for Rechargeable Zn‐Air Batteries Using High‐Purity Spinel‐Type ZnCo2Se4 Nanoparticles
Authors: Kumar Ramasamy Santhosh , Prabhakaran Sampath , Ramakrishnan Shanmugam , Karthikeyan S. C. , Kim Ae Rhan , Kim Do Hwan , Yoo Dong Jin 
Published: February 2023

AbstractZinc‐air batteries are gaining popularity as viable energy sources for green energy storage technologies. The cost and performance of Zn‐air batteries are mostly determined by the air electrodes in combination with an oxygen electrocatalyst. This research aims at the particular innovations and challenges relating to air electrodes and related materials. Here, a nanocomposite of ZnCo2Se4@rGO that exhibits excellent electrocatalytic activity for the oxygen reduction reaction, ORR (E1/2 = 0.802 V), and oxygen evolution reaction, OER (η10 = 298 mV@10 mA cm−2) is synthesized. In addition, a rechargeable zinc‐air battery with ZnCo2Se4@rGO as the cathode showed a high open circuit voltage (OCV) of 1.38 V, a peak power density of 210.4 mW cm−2, and outstanding long‐term cycling stability. The electronic structure and oxygen reduction/evolution reaction mechanism of the catalysts ZnCo2Se4 and Co3Se4 are further investigated using density functional theory calculations. Finally, a perspective for designing, preparing, and assembling air electrodes is suggested for the future developments of high‐performance Zn‐air batteries.
Morphology‐Dependent Charge Carrier Dynamics and Ion Migration Behavior of CsPbBr3 Halide Perovskite Quantum Dot Films
Authors: Alosaimi Ghaida , Huang Chien‐Yu , Sharma Pankaj , Wu Tom , Seidel Jan 
Published: February 2023

AbstractExceptional electronic, optoelectronic, and sensing properties of inorganic Cs‐based perovskites are significantly influenced by the defect chemistry of the material. Although organic halide perovskites that have a polycrystalline structure are heavily studied, understanding of the defect properties at the grain boundaries (GB) of inorganic Cs‐based perovskite quantum dots (QDs) is still limited. Here, morphology‐dependent charge carrier dynamics of CsPbBr3 quantum dots at the nanoscale by performing scanning probe microscopy of thermally treated samples are investigated. The grain boundaries of defect‐engineered samples show higher surface potential than the grain interiors under light illumination, suggesting an effective role of GBs as charge collection and transport channels. The lower density of crystallographic defects and lower trap density at GBs specifically of heat‐treated samples cause insignificant dark current, lower local current hysteresis, and higher photocurrent, than the control samples. It is also shown that the decay rate of surface photovoltage of the heated sample is quicker than the control sample, which implies a considerable impact of ion migration on the relaxation dynamic of photogenerated charge carriers. These findings reveal that the annealing process is an effective strategy to control not only the morphology but also the optoelectrical properties of GB defects, and the dynamic of ion migration. Understanding the origin of photoelectric activity in this material allows for designing and engineering optoelectronic QD devices with enhanced functionality.
Cu Current Collector with Binder‐Free Lithiophilic Nanowire Coating for High Energy Density Lithium Metal Batteries
Authors: Abdul Ahad Syed , Adegoke Temilade Esther , Ryan Kevin M. , Geaney Hugh 
Published: February 2023

AbstractDespite significant efforts to fabricate high energy density (ED) lithium (Li) metal anodes, problems such as dendrite formation and the need for excess Li (leading to low N/P ratios) have hampered Li metal battery (LMB) development. Here, the use of germanium (Ge) nanowires (NWs) directly grown on copper (Cu) substrates (Cu‐Ge) to induce lithiophilicity and subsequently guide Li ions for uniform Li metal deposition/stripping during electrochemical cycling is reported. The NW morphology along with the formation of the Li15Ge4 phase promotes uniform Li‐ion flux and fast charge kinetic, resulting in the Cu‐Ge substrate demonstrating low nucleation overpotentials of 10 mV (four times lower than planar Cu) and high Columbic efficiency (CE) efficiency during Li plating/stripping. Within a full‐cell configuration, the Cu‐Ge@Li – NMC cell delivered a 63.6% weight reduction at the anode level compared to a standard graphite‐based anode, with impressive capacity retention and average CE of over 86.5% and 99.2% respectively. The Cu‐Ge anodes are also paired with high specific capacity sulfur (S) cathodes, further demonstrating the benefits of developing surface‐modified lithiophilic Cu current collectors, which can easily be integrated at the industrial scale.
Phase Evolution on the Hydrogen Adsorption Kinetics of NiFe‐Based Heterogeneous Catalysts for Efficient Water Electrolysis
Authors: Xiong Tuzhi , Zhu Zhixiao , He Yanxiang , Balogun M.‐Sadeeq , Huang Yongchao 
Published: February 2023

AbstractTransition metal layered double hydroxides, especially nickel‐iron layered double hydroxide (NiFe‐LDH) shows significant advancement as efficient oxygen evolution reaction (OER) electrocatalyst but also plays a momentous role as a precursor for NiFe‐based hydrogen evolution reaction (HER) catalysts. Herein, a simple strategy for developing Ni‐Fe‐derivative electrocatalysts via phase evolution of NiFe‐LDH under controllable annealing temperatures in an argon atmosphere is reported. The optimized catalyst annealed at 340 oC (denoted NiO/FeNi3) exhibits superior HER properties with an ultralow overpotential of 16 mV@10 mA cm−2. Density functional theory simulation and in situ Raman analyses reveal that the excellent HER properties of the NiO/FeNi3 can be attributed to the strong electronic interaction at the interface of the metallic FeNi3 and semiconducting NiO, which optimizes the H2O and H adsorption energies for efficient HER and OER catalytic processes. This work will provide rational insights into the subsequent development of related HER electrocatalysts and other corresponding compounds via LDH‐based precursors.
Structural Compromise Between Conflicted Spatial‐Arrangements of Two Linkers in Metal–Organic Frameworks
Authors: Lee Gihyun , Kwon Haejin , Lee Sujeong , Oh Moonhyun 
Published: February 2023

AbstractThe structural control of metal–organic frameworks (MOFs) is essential for the development of superlative MOFs because the structural features of MOFs and their components play a critical role in determining their properties, and ultimately, their applications. The best components to endow the desired properties for MOFs are available via the appropriate choice from many existing chemicals or synthesizing new ones. However, to date, considerably less information exists regarding fine‐tuning the MOF structures. Herein, a strategy for tuning MOF structures by merging two MOF structures into a single MOF, is demonstrated. Depending on the incorporated amounts and relative contributions of the two coexisting organic linkers, benzene‐1,4‐dicarboxylate (BDC2−) and naphthalene‐1,4‐dicarboxylate (NDC2−), which have conflicting spatial‐arrangement preferences within an MOF structure, MOFs are rationally designed to have a Kagomé or rhombic lattice. In particular, MOFs with rhombic lattices are constructed to have specific lattice angles by compromising the optimal structural arrangements between the two mixed linkers. The relative contributions of the two linkers during MOF construction determine the final MOF structures, and the competitive influence between BDC2− and NDC2− is effectively regulated to produce specific MOF structures with controlled lattices.
What makes a readable code? A causal analysis method
Authors: Mi Qing , Chen Mingjie , Cai Zhi , Jia Xibin 
Published: February 2023

AbstractContextCode readability is one of the most important quality attributes for software source code. To investigate which features affect code readability, most existing studies rely on correlation‐based methods. However, spurious correlations (a mathematical relationship wherein two variables appear to be causal but are not) involved in correlation‐based methods may affect research conclusions.ObjectiveIn order to remove spurious correlations and obtain conclusions from the perspective of causation as to what makes a readable code, we propose a causal theory‐based approach to analyze the relationship between code features and code readability scores.MethodFirst, we adopt the PC algorithm and additive noise models to construct the causal graph on the basis of the selected code features. Then, we use the linear regression algorithm based on the back‐door criterion to obtain the causal effect of different features on code readability.ResultWe conduct a set of experiments on readability data labeled by human annotators. The experimental results show that the average number of comments positively impacts code readability, with each additional unit increasing the code readability score by 0.799 points. Whereas the average number of assignments, identifiers, and periods have a negative impact, with each additional unit decreasing the code readability score by 0.528, 0.281, and 0.170 points respectively.ConclusionWe believe that our findings will provide developers with a better understanding of the patterns behind code readability, and guide developers to optimize their code as the ultimate goal.
Invasive neo‐species and how to name them
Authors: Montesinos Daniel 
Published: February 2023

AbstractRange‐expansion and speciation are not new to life on Earth, but they have been scarcely observed contemporarily and, likely, never over several continents simultaneously. Evidence of incipient reproductive isolation between native and non‐native regions of some invasive alien species indicates that invasive speciation is closer than we expected. Some neo‐allopatric populations are likely to qualify as distinguishable subspecies already. Given their trajectory, whether they will become new species is not an if, but a when. I present two decision tables to help to (1) assess the coining of new invasive species or subspecies with the current taxonomical approach or (2), introduce the term “neo” to name invasive neo‐species resulting from synchronous allopatric speciation from a single, known, living ancestor. This latter case can be exemplified with the hypothetical names: “Ginkgo biloba neo americana”, “G. biloba neo europea”, etc.
Strategies for Promoting Catalytic Performance of Ru‐Based Electrocatalysts towards Oxygen/Hydrogen Evolution Reaction
Authors: Chu Xianxu , Wang Lu , Li Junru , Xu Hui 
Published: February 2023

AbstractRu‐based materials hold great promise for substituting Pt as potential electrocatalysts toward water electrolysis. Significant progress is made in the fabrication of advanced Ru‐based electrocatalysts, but an in‐depth understanding of the engineering methods and induced effects is still in their early stage. Herein, we organize a review that focusing on the engineering strategies toward the substantial improvement in electrocatalytic OER and HER performance of Ru‐based catalysts, including geometric structure, interface, phase, electronic structure, size, and multicomponent engineering. Subsequently, the induced enhancement in catalytic performance by these engineering strategies are also elucidated. Furthermore, some representative Ru‐based electrocatalysts for the electrocatalytic HER and OER applications are also well presented. Finally, the challenges and prospects are also elaborated for the future synthesis of more effective Ru‐based catalysts and boost their future application.
A sustainable approach to the collection and transportation of solid waste of Dibrugarh city, Assam
Authors: Das Krishna , Bharti Ajay 
Published: February 2023

AbstractApproaches for solid waste management (SWM) differ based on the local economy, living conditions, government systems, etc. Collect and transportation components are fundamental criteria for evaluating the effectiveness of various SWM methods and technologies. This approach consists of collection from sources and transportation to the disposal facility while stopping wherever necessary. It is important to develop a solution that would help in the effective transportation and collection of waste. The major concern is finding an alternative to the commonly practiced SWM system. In this paper, an improved framework of transportation routes for SWM of Dibrugarh city, Assam, has been attained. Three scenarios were designed; C0: the original route, C1: the exact work method used as in the original case with a change of sequencing of stopping points, C2: optimized route with a change of vehicles, and C3: change of vehicle and reallocation of stops. The efficiency of the collection and transportation route has been compared in terms of traveled distance, time allotment, human resources use, and fuel consumption. C3 is the best methodology with a change of vehicle, and reallocation with about 42.86%, 61.86%, 64.10%, and 50.65% reduction in various aspects such as workers, working time, travelled distance, and fuel consumption, respectively. These scenarios not only help in choosing the best routes for successful transportation but are also economical due to the reduced need for fuel and labor and environmentally friendly due to lower carbon dioxide emissions.
Atomistic insight into three-dimensional twin embryo growth in Mg alloys
Authors: Hu Yang , Kochmann Dennis M. 
Published: February 2023

AbstractMagnesium (Mg) alloys are essential for industrial applications but poorly understood from a mechanistic perspective, while a comprehensive understanding of their mechanical behavior can guarantee a more efficient alloy design as well as a greater application potential. As one of the key deformation mechanisms in Mg and Mg alloys, twinning is investigated in this work. Molecular dynamics simulations are used to perform a systematic study of the effect of alloying elements and solute compositions on twin embryo growth in nine Mg alloys. The alloying elements include Al, Zn, Li, Ca, Pb, Nd, Ce, Sn, and Y, covering a wide range of element properties such as lattice constant, bulk/shear modulus, and cohesive energy. We demonstrate a faster migration of the dark side than the bright side of twin embryos in both pure Mg and Mg alloys. All solute atoms tested in this work exhibit a pinning effect on the motion of twin facets on the dark side. The motion of facets on the bright side, particularly twin boundaries, can be accelerated by solutes. Therefore, the majority of solutes can reduce the velocity difference between the dark side and the bright side of the twin. The overall twin embryo growth is restricted in most alloys except Mg–Y, Mg–Li and Mg–Nd with certain solute concentrations. Our results present important insight for tailoring twin structures and hence the mechanical properties of Mg alloys.
Graphical abstract
Construct Trip Graphs by Using Taxi Trajectory Data
Authors: Yu Hao , Guo Xi , Luo Xiao , Bian Weihao , Zhang Taohong 
Published: February 2023

AbstractThe trip graph, which can model the residents’ taxi demands, consists of vertices used to indicate trips and edges used to indicate the follow-up relationships between trips. A trip $$v_j$$

v
j

is a tight follow-up trip of another trip $$v_i$$

v
i

, if a taxi can arrive at the departure location of $$v_j$$

v
j

within a time threshold $$\delta$$
δ
after it finishes $$v_i$$

v
i

. However, for big cities, there are a large amount of trips every day and it is time consuming to construct a trip graph. In this paper, we propose efficient algorithms to construct trip graphs for big cities. When constructing a trip graph, the most expensive step is to connect the vertices if the tight follow-up relationships exist. To find out the tight follow-up trips fast, we design an index considering both spatial and temporal constraints. To designate appropriate search areas, we propose efficient methods to determine the distance-based search areas and the traffic-based search areas. We conduct experiments on real datasets, i.e., the taxi trajectories of Shanghai in 2015. The experimental results show that our algorithm can construct the trip graph about 40 times faster than the straightforward method. We also demonstrate the usages of the trip graph in green transportation applications, i.e., the minimum fleet analysis and the minimum total “idle” mileage analysis.