bluuebunny/crossref_metadata_2025_split huggingface dataset:
Optimization Investigation on Operating Parameters of a Scrubbing Tower Using a Genetic Algorithm
Authors: Wang Simin , Wang Jiarui , Song Chen , Wen Jian 
Published: August 2020

AbstractTo solve the problem of coke powder entrainment towards the main fractionator in a delayed coking unit, an open scrubbing tower can be installed instead of filtration. Based on a particle scavenging model, a gas‐liquid‐solid three‐phase numerical method was adopted to simulate the process of particle removal. Besides, the effects of particle size, droplet size, gas velocity, and droplet flow rate are quantitatively assessed using the genetic aggregation response surface method. The results indicate that the formation of a liquid film can promote the heat transfer and particle removal. The collection efficiencies of interception and diffusion are much less than that of impaction. After response surface analysis, the local sensitivity of operating parameters and the optimized point are obtained.
An Approach to the Electroanalysis of Electrode Passivating Analytes: The Determination of Phenol
Authors: Wang Yuanzhe , Compton Richard G 
Published: August 2020

AbstractThe electrode‐passivating species, phenol, was electrochemically determined by using semicircular sweep voltammetry on a basal‐plane pyrolytic graphite (BPPG) electrode. The electrode fouling caused by the polymerization of phenol was prevented at low concentrations by introducing a second species, 4‐amino‐2,6‐dichlorophenol (PAP), to prevent the polymerization of phenol in the vicinity of the electrode surface. Semicircular sweep voltammetry was used to amplify the analytical signal, realizing the detection of phenol in the concentration range of 25–800 μM without problems of electrode fouling.
High Enzyme Activity of a Binuclear Nickel Complex Formed with the Binding Loops of the NiSOD Enzyme**
Authors: Kelemen Dóra , May Nóra V. , Andrási Melinda , Gáspár Attila , Fábián István , Lihi Norbert 
Published: August 2020

AbstractDetailed equilibrium, spectroscopic and superoxide dismutase (SOD) activity studies are reported on a nickel complex formed with a new metallopeptide bearing two nickel binding loops of NiSOD. The metallopeptide exhibits unique nickel binding ability and the binuclear complex is a major species with 2×(NH2,Namide,S−,S−) donor set even in an equimolar solution of the metal ion and the ligand. Nickel(III) species were generated by oxidizing the NiII complexes with KO2 and the coordination modes were identified by EPR spectroscopy. The binuclear complex formed with the binding motifs exhibits superior SOD activity, in this respect it is an excellent model of the native NiSOD enzyme. A detailed kinetic model is postulated that incorporates spontaneous decomposition of the superoxide ion, the dismutation cycle and fast redox degradation of the binuclear complex. The latter process leads to the elimination of the SOD activity. A unique feature of this system is that the NiIII form of the catalyst rapidly accumulates in the dismutation cycle and simultaneously the NiII form becomes a minor species.
FeIII48‐Containing 96‐Tungsto‐16‐Phosphate: Synthesis, Structure, Magnetism and Electrochemistry
Authors: Goura Joydeb , Bassil Bassem S. , Bindra Jasleen K. , Rutkowska Iwona A. , Kulesza Pawel J. , Dalal Naresh S. , Kortz Ulrich 
Published: August 2020

AbstractThe 48‐FeIII‐containing 96‐tungsto‐16‐phosphate, [FeIII48(OH)76(H2O)16(HP2W12O48)8]36− (Fe48), has been synthesized and structurally characterized. This polyanion comprises eight equivalent {FeIII6P2W12} units that are linked in an end‐on fashion forming a macrocyclic assembly that contains more iron centers than any other polyoxometalate (POM) known to date. The novel Fe48 was synthesized by a simple one‐pot reaction of an {Fe22} coordination complex with the hexalacunary {P2W12} POM precursor in water. The title polyanion was characterized by single‐crystal XRD, FTIR, TGA, magnetic and electrochemical studies.
Stack by Stack: From the Free Cyclopentadienylgermanium Cation Via Heterobimetallic Main‐Group Sandwiches to Main‐Group Sandwich Coordination Polymers
Authors: Schorpp Marcel , Krossing Ingo 
Published: August 2020

AbstractHeterobimetallic cationic sandwich complexes [M(μ‐Cp)M′Cp]+ of group 13 (M=Ga, In) and group 14 (M′=Ge, Sn) elements have been prepared as [WCA]− salts (WCA=Al(ORF)4; ORF=OC(CF3)3). Their molecular structures include free apical gallium or indium atoms. The sandwich complexes were formed in the reactions of [M(HMB)]+[WCA]− (HMB=C6Me6) with the free metallocenes [M′Cp2]. Their structures are related to known stannocene and stannocenium salts; the unprecedented germanium analogues, namely the free germanocenium cation [GeCp]+ and the corresponding triple‐decker complex cation [CpGe(μ‐Cp)GeCp]+, are described herein. By variation of the reaction conditions, these sandwich complexes can be transformed into the group 13/14 mixed cationic coordination polymer [{In(HMB)(μ‐SnCp2)}n][WCA]n. This polymeric chain motif was also successfully replicated by the synthesis of complexes [{Ga/In(HMB)(μ‐FeCp2)}n][WCA]n containing FeCp2 as a bridging ligand.
Synthesis‐Controlled Polymorphism and Optical Properties of Phyllosilicate‐Analogous Borosulfates M[B2(SO4)4] (M=Mg, Co)
Authors: Netzsch Philip , Pielnhofer Florian , Glaum Robert , Höppe Henning A. 
Published: August 2020

AbstractIncreased synthetic control in borosulfate chemistry leads to the access of various new compounds. Herein, the polymorphism of phyllosilicate‐analogous borosulfates is unraveled by adjusting the oleum (65 % SO3) content. The new polymorphs β‐Mg[B2(SO4)4] and α‐Co[B2(SO4)4] both consist of similar layers of alternating borate and sulfate tetrahedra, but differ in the position of octahedrally coordinated cations. The α‐modification comprises cations between the layers, whereas in the β‐modification cations are embedded within the layers. With this new synthetic approach, phase‐pure compounds of the respective polymorphs α‐Mg[B2(SO4)4] and β‐Co[B2(SO4)4] were also achieved. Tanabe–Sugano analysis of the Co2+ polymorphs reveal weak ligand field splitting and give insights into the coordination behavior of the two‐dimensional borosulfate anions for the first time. DFT calculations confirmed previous in silico experiments and enabled an assignment of the polymorphs by comparing the total electronic energies. The compounds are characterized by single‐crystal XRD, PXRD, FTIR, and UV/Vis/NIR spectroscopy, thermogravimetric analysis (TGA), and density functional theory (DFT) calculations.
NHCs as Neutral Donors towards Polyphosphorus Complexes
Authors: Riedlberger Felix , Todisco Stefano , Mastrorilli Piero , Timoshkin Alexey Y. , Seidl Michael , Scheer Manfred 
Published: August 2020

AbstractThe first adducts of NHCs (=N‐heterocyclic carbenes) with aromatic polyphosphorus complexes are reported. The reactions of [Cp*Fe(η5‐P5)] (1) (Cp*=pentamethyl‐cyclopentadienyl) with IMe (=1,3,4,5‐tetramethylimidazolin‐2‐ylidene), IMes (=1,3‐bis(2,4,6‐trimethylphenyl)‐imidazolin‐2‐ylidene) and IDipp (=1,3‐bis(2,6‐diisopropylphenyl)‐imidazolin‐2‐ylidene) led to the corresponding neutral adducts which can be isolated in the solid state. However, in solution, they quickly undergo a dissociative equilibrium between the adduct and 1 including the corresponding NHC. The equilibrium is influenced by the bulkiness of the NHC. [Cp′′Ta(CO)2(η4‐P4)] (Cp′′=1,3‐di‐tert‐butylcyclopentadienyl) reacts with IMe under P atom abstraction to give an unprecedented cyclo‐P3‐containing anionic tantalum complex. DFT calculations shed light onto the energetics of the reaction pathways.
Empirical and conditional likelihoods for two‐phase studies
Authors: Che Menglu , Lawless Jerald F. , Han Peisong 
Published: August 2020

AbstractTwo‐phase, response‐dependent sampling is often used in regression settings that involve expensive covariate measurements. Conditional maximum likelihood (CML) is an attractive approach in many cases as it avoids modelling of the covariate distribution, unlike full maximum likelihood. Scott & Wild (2011) introduced an augmented CML approach which is semi‐parametric efficient in certain settings with a discrete response variable. We consider general regression models and show the Scott–Wild estimator of covariate effects has the same asymptotic efficiency as two empirical likelihood estimators, and that these estimators dominate the CML estimator. We compare the efficiencies of various estimators in simulation studies and illustrate the methodology in a two‐phase genetics study.
Crystal Structures and Fluorescence Spectroscopic Properties of a Series of α,ω‐Di(4‐pyridyl)polyenes: Effect of Aggregation‐Induced Emission
Authors: Sonoda Yoriko , Tohnai Norimitsu , Shimoi Yukihiro 
Published: August 2020

AbstractCrystal structures and fluorescence spectroscopic properties were investigated for a series of all‐(E) α,ω‐di(4‐pyridyl)polyenes (1–5) with different number of double bonds (n). Molecules 1 and 2 (n=1, 2) in crystals are arranged to form partially π‐overlapped structures, whereas those of 3–5 (n=3–5) are stacked in a herringbone fashion. All these molecules, the shorter polyenes in particular, are almost nonfluorescent in solution. In the solid state, 1 and 2 are highly emissive as pure organic solids [fluorescence quantum yields (φf)=0.3–0.5], while 3 and 4 are only weakly fluorescent (φf<0.05). The strongly n‐dependent fluorescence properties can be attributed to the largely different molecular arrangements in the crystals. Although 5 is nonfluorescent in the solid state, we observe a very clear structure‐property relationship in 1–4. Compounds 1 and 2 become much more emissive in the solid state than in solution as a result of the aggregation‐induced emission (AIE) effect.
Metal‐Organic Frameworks and Metal‐Organic Cages – A Perspective
Authors: Pilgrim Ben S. , Champness Neil R. 
Published: August 2020

AbstractThe fields of metal‐organic cages (MOCs) and metal‐organic frameworks (MOFs) are both highly topical and continue to develop at a rapid pace. Despite clear synergies between the two fields, overlap is rarely observed. This article discusses the peculiarities and similarities of MOCs and MOFs in terms of synthetic strategies and approaches to system characterisation. The stability of both classes of material is compared, particularly in relation to their applications in guest storage and catalysis. Lastly, suggestions are made for opportunities for each field to learn and develop in partnership with the other.
Metal Phthalocyanine−Fullerene Dyads: Promising Lamellar Columnar Donor−Acceptor Liquid Crystal Phases
Authors: Lehmann Matthias , Dechant Moritz , Weh Dominik , Freytag Emely 
Published: August 2020

AbstractLiquid crystal (LC) shape‐amphiphiles with a disc tethered to a fullerene have been intensely studied for the application in photovoltaics, and helical nanosegregation of C60 has been claimed around the π‐stacking disks based on X‐ray results. The most promising materials reported to date have been resynthesized and studied comprehensively by XRS, density measurements, modelling, and electron density reconstruction. In contrast to previous reports, the results indicate that metal phthalocyanine−fullerene mesogens pack in lamellar columnar phases with p2gm symmetry. Fullerenes assemble in layers and are flanked by phthalocyanine columns, thus explaining the balanced charge carrier mobility of electrons and holes. Such variable donor−acceptor structures are promising for organic electronic applications.
Development and validation of a color spot test method for the presumptive detection of 25‐NBOMe compounds
Authors: Clancy Laura , Philp Morgan , Shimmon Ronald , Fu Shanlin 
Published: August 2020

AbstractThe great increase of new psychoactive substances over the past decade has substantially transformed the illicit drug industry to an ever‐changing dynamic market. 25‐NBOMe compounds are just one of these new substance groups that pose a public health risk in many countries around the world. These highly potent, hallucinogenic phenethylamines have previously been sold as “legal highs” or “synthetic LSD” and the necessity to rapidly identify their presence is crucial. While there are many laboratory‐based analytical methods capable of identifying these compounds, the lack of presumptive test methods indicates the need for a specific and timely test that could be used in the field. Herein we outline the developed chemical spot test that can selectively identify the presence of 25‐NBOMe compounds and related analogs through the reaction with a substituted benzoquinone reagent under basic conditions. This test method has been comprehensively validated showing a high level of selectivity, specificity, and precision with only two other illicit substances producing similar positive results as 25‐NBOMe and few false‐negative results seen. The working limit of detection was determined to be 225 μg and there was no cross‐reactivity from potential adulterants of significance. This test has also been shown to work directly with blotter papers containing 25‐NBOMe compounds, indicating no interference from this common matrix and the ability to differentiate these compounds from LSD. This method shows a high potential to be translated to a field compatible test that is simple, rapid, and selective for 25‐NBOMe compounds.
Native drivers of fish life history traits are lost during the invasion process
Authors: Gozlan Rodolphe Elie , Záhorská Eva , Cherif Emira , Asaeda Takashi , Britton John Robert , Chang Cha‐Ho , Hong To , Miranda Rafael , Musil Jiří , Povz Meta , Tarkan Ali Serhan , Tricarico Elena , Trichkova Teodora , Verreycken Hugo , Weiperth Andrej , Witkowski Andrej , Zamora Lluis , Zweimueller Irene , Zhao Yahui , Esmaeili Hamid Reza , Combe Marine 
Published: August 2020

AbstractRapid adaptation to global change can counter vulnerability of species to population declines and extinction. Theoretically, under such circumstances both genetic variation and phenotypic plasticity can maintain population fitness, but empirical support for this is currently limited. Here, we aim to characterize the role of environmental and genetic diversity, and their prior evolutionary history (via haplogroup profiles) in shaping patterns of life history traits during biological invasion. Data were derived from both genetic and life history traits including a morphological analysis of 29 native and invasive populations of topmouth gudgeonPseudorasbora parvacoupled with climatic variables from each location. General additive models were constructed to explain distribution of somatic growth rate (SGR) data across native and invasive ranges, with model selection performed using Akaike's information criteria. Genetic and environmental drivers that structured the life history of populations in their native range were less influential in their invasive populations. For some vertebrates at least, fitness‐related trait shifts do not seem to be dependent on the level of genetic diversity or haplogroup makeup of the initial introduced propagule, nor of the availability of local environmental conditions being similar to those experienced in their native range. As long as local conditions are not beyond the species physiological threshold, its local establishment and invasive potential are likely to be determined by local drivers, such as density‐dependent effects linked to resource availability or to local biotic resistance.
Bioelectricity generation and analysis of anode biofilm metabolites from septic tank wastewater in microbial fuel cells
Authors: Thulasinathan Boobalan , Ebenezer James Obeth , Bora Abhispa , Nagarajan Arumugam , Pugazhendhi Arivalagan , Jayabalan Tamilmani , Nainamohamed Samsudeen , Doble Mukesh , Alagarsamy Arun 
Published: August 2020

SummaryThe microbial fuel cell (MFC) has gained interest among the scientific community due to the feasibility of transforming organic wastes directly into electrical energy through biocatalysis or enzymatic bioelectrochemical reactions. In the present study, an effective coculture system, namely, Serratia marcescens AATB1 and Klebsiella pneumoniae AATB2, was used in the MFC system. The isolated strains, AATB1 and AATB2 were identified as biofilm producing bacteria. The experiments were performed in a two‐chambered MFC setup with septic tank wastewater as the substrate in a 5 days batch mode. Pure culture of S. marcescens AATB1 and K. pneumoniae AATB2, and their cocultures were able to produce energy with the maximum current densities of 728.85 ± 36 mA/m2, 642.19 ± 32 mA/m2 and 869.11 ± 43 mA/m2, respectively, and the maximum power densities of 341.65 ± 17 mW/m2, 257.51 ± 12 mW/m2 and 398.69 ± 19 mW/m2, respectively. During the process, cyclic voltammetry analysis has revealed the electrochemical behavior of the anodic biofilm. Approximately, 70.42% ± 3.52% of chemical oxygen demand removal was achieved during the process. Biofilm formation by the adhesion of microbes on the electrode surfaces was visualized by confocal laser scanning microscope and scanning electron microscope. All the three MFC systems were produced by biofilms containing extracellular polymeric substance from S. marcescens AATB1 (55 ± 2.75 μg/cm2 of protein, 61 ± 3.05 μg/cm2 of carbohydrate) and K. pneumoniae AATB2 (46 ± 2.30 μg/cm2 of protein, 53 ± 2.65 μg/cm2 of carbohydrate) and coculture (60 ± 3.00 μg/cm2 of protein, 69 ± 3.45 μg/cm2 of carbohydrate). Furthermore, the anode biofilm metabolites were identified by Gas Chromatography–Mass Spectrometry (GC‐MS) and Nuclear Magnetic Resonance NMR spectroscopy.
What is it going to be, TTO or SG? A direct test of the validity of health state valuation
Authors: Lipman Stefan A. , Brouwer Werner B. F. , Attema Arthur E. 
Published: August 2020

AbstractStandard gamble (SG) typically yields higher health state valuations than time trade‐off (TTO), which may be caused by biases affecting both methods. It has been suggested that TTO yields more accurate health state valuations, because TTO is subject to both upward and downward biases that may cancel out. Verifying this claim, however, would require a golden standard to test validity against. In this study, we attempted to provide a first direct test of the validity of health state valuation. A total of 119 students completed five TTO and SG tasks. Afterwards, their health state valuations elicited with TTO and SG were shown to them in an interactive graph. Respondents were asked to indicate which of the methods represented their valuation of a health state best. They could also adjust their valuation. Overall, we found that respondents indicated that TTO valuations better reflected health state valuations, a result that was more pronounced for more severe health states. When offered the opportunity, on average, respondents adjusted health state valuations downwards. These findings may have implications for future work on (bias correction in) health state valuations.
Dynamic relation between macroeconomic variable, stock market returns and stock market development in Ghana
Authors: Asravor Richard Kofi , Fonu Prince Dieu‐Donne 
Published: August 2020

AbstractIn recent times, the collapse of more than seven banks in Ghana and the raising of the minimum capital by the Central Bank of Ghana, have led to the argument that the stock market is the next best capital market for raising long terms funds. This study employs the ARDL cointegration approach to examine the long and short‐term relationship between macroeconomic variables and stock market returns and development in Ghana. We found out that cointegration exist between the macroeconomic variables and stock market return and stock market development. The study revealed that log of the money supply, inflation rate and human capital has a negative impact on the stock market development whereas the log of foreign direct investment and interest rate has a positive impact on stock market development.
Greener and practical synthesis of 4,4′‐(arylmethylene)bis(3‐methyl‐1‐phenyl‐1H‐pyrazol‐5‐ol)s through a conventional heating and a mechanochemical procedure
Authors: Khaligh Nader Ghaffari , Mihankhah Taraneh 
Published: August 2020

AbstractA new catalytic application of 4,4′‐trimethylenedipiperidine for the efficient synthesis of 4,4′‐(arylmethylene)bis(3‐methyl‐1‐phenyl‐1H‐pyrazol‐5‐ol)s is developed. According to the principles of green chemistry, the reaction was performed by conventional and non‐conventional processes: (a) in the refluxing ethanol using a catalytic amount of organocatalyst; (b) at room temperature in the presence of organocatalyst in a planetary ball mill under solvent‐free conditions. The organocatalyst could be reused up to 10 runs, and a negligible reduction of catalytic activity was detected. A variety of substituted 4,4′‐(arylmethylene)bis(3‐methyl‐1‐phenyl‐1H‐pyrazol‐5‐ol)s were obtained in good–to‐excellent yields under eco‐friendly conditions. 4,4′‐Trimethylenedipiperidine is commercially available and easy to handle and storage, less toxic, non‐flammable, as well as it shows high thermal stability and good solubility in water. The current methodology has merits including (a) wide substrate‐scope and high yields of the desired products in the short reaction times, (b) avoiding the use of hazardous solvents and acidic and metal‐containing catalysts, (c) minimize the generation of hazardous waste, and (d) simple workup process. Based on great potential as a promising organocatalyst, we hope it can be used as a greener alternative to piperidine for other organic transformations.
A natural oil increases specific anti-OVA IgG levels and induces a cellular immune response combined with aluminum hydroxide
Authors: Campra Noelia Anahí , Montironi Ivana Dalila , Reinoso Elina Beatriz , Raviolo José , Moreno Federico Ruiz , Maletto Belkys , Cariddi Laura Noelia 
Published: August 2020

AbstractThe efficacy of certain vaccines is improved by the use of adjuvants. Nowadays, the development of new, effective, and safe adjuvants that stimulate the innate immune response is researched. In this context, medicinal plants appear as a suitable alternative. Minthostachys verticillata essential oil (EO) has demonstrated the ability to modulate mechanisms of the innate immune response. Thus, the present work aimed to evaluate the EO adjuvant effect on humoral and cellular immunity, coadministered with OVA as antigen. The chemical analysis of EO by gas chromatography–mass spectrometry revealed a predominant pulegone–menthone chemotype. EO (1.25, 2.5, or 5.0 mg/ml) did not alter the viability of murine fibroblasts (3T3 cell line) neither showed signs of toxicity in Balb/c mice inoculated subcutaneously. The serum of mice immunized with OVA + EO showed increased levels of anti-OVA-specific antibodies of IgG1 subclass compared with the mice immunized with OVA alone revealing an adjuvant effect of EO. The delayed type hypersensitivity showed that the combination OVA + Al(OH)3 + EO was the best to induce a cellular immune response that extended until 48 h postinjection of OVA. M. verticillata EO appears as a new, safe, and effective adjuvant, which should continue to be studied for their possible future incorporation into vaccine formulations.