bluuebunny/crossref_metadata_2025 huggingface dataset:
A new synthetic cathinone: 3,4‐EtPV or 3,4‐Pr‐PipVP? An unsuccessful attempt to circumvent the German legislation on new psychoactive substances
Authors: Pulver Benedikt , Riedel Jan , Westphal Folker , Luhn Steven , Schönberger Torsten , Schäper Jan , Auwärter Volker , Luf Anton , Pütz Michael
Published: September 2022

Synthetic cathinones comprise psychostimulants with desired effects like euphoria, increased vigilance, appetite suppression, and—mainly depending on certain structural features—entactogenic properties. 3,4‐EtPV (1‐(bicyclo[4.2.0]octa‐1,3,5‐trien‐3‐yl)‐2‐(pyrrolidin‐1‐yl)pentan‐1‐one) was first mentioned in an online drug forum in September 2021, where its imminent synthesis was announced. The goal was to produce a legal alternative to the phenylethylamines already banned by the German NpSG. In February and June 2022, two samples labeled with the name and molecular structure of 3,4‐EtPV were analyzed. The molecular structure of the obviously mislabeled compound was elucidated and comprehensively characterized within the ADEBAR project. The synthetic cathinone identified differed from the declared 3,4‐EtPV by a 3,4‐propylene bridge instead of a 3,4‐ethylene bridge and a piperidine ring instead of a pyrrolidine ring. The short name 3,4‐Pr‐PipVP (3,4‐propylene‐2‐(1‐piperidinyl)valerophenone) was suggested as a semisystematic name in collaboration with the European Monitoring Centre for Drugs and Drug Addiction. Herein, the results of the analyses are discussed and will enable forensic laboratories to update their databases quickly and identify 3,4‐Pr‐PipVP confidently. 3,4‐Pr‐PipVP is already scheduled under the German NpSG. This study highlights that there are ongoing efforts to deliberately circumvent generic definitions given, for example, in the German NpSG and that (unintentional?) mislabeling can be an issue. The end user purchasing substances online can never be sure that the material actually supplied will be the one ordered, and he might receive an illicit drug instead of an uncontrolled one. Furthermore, the purity is always unknown, creating health risks due to unexpected effects and potencies.
Parenthood: Beyond Maternity and Paternity
Authors: McKenzie Lara
Published: September 2022

Parenthood is a transforming and enduring experience worldwide, yet it occurs in culturally distinctive ways. Anthropologists’ analyses of this aspect of social life need to attend to these distinctions by applying concepts that are flexible but offer meaningful insights. This article investigates the complexities of modern parent–child relations, making two propositions that expand the concept of parenthood. I begin by arguing that the termparenthoodshould be more widely utilized by anthropologists when investigating kinship, due to its specificity and ability to address and contest issues of care and inequality. The notion of parenthood can reflect a diverse array of practices far beyond those of childbearing heterosexual couples—fostering, adoption, surrogacy, queer parenthoods, and parenthood via assisted reproductive technologies (ART)—while acknowledging the continued salience of normative parenting relations. I propose that feminist anthropologists could use the termparenthoodto challenge the gendered assumptions surroundingmotherhoodandfatherhood(which remain highly influential regardless of parents’ relationship forms and sexualities) and to recognize and facilitate less rigid, less binary parenting performances. Drawing on anthropological, sociological, and feminist works on kinship, reproduction, and gender, I thus advocate for the conceptual utility of the termparenthoodand point to future directions for such research.
Petrogenesis and tectonic implication of the alkaline ferroan granites from Ropp complex, north‐central Nigeria: Clues from zircon chemistry, U–Pb dating, and Lu–Hf isotope
Authors: Kamaunji Vandi Dlama , Wang Lianxun , Girei Musa Bala , Zhu Yuxiang , Li Leguang , Vincent Victor Ikechukwu , Amuda Abdulgafar Kayode
Published: September 2022

Zircon holds crucial information for deciphering the origin of granitic rocks, enabling robust scrutiny of their magmatic evolution. Herein, we report an integrated whole‐rock and zircon U–Pb and Lu–Hf isotope chemistry of Ropp alkaline granites in north‐central Nigeria. The rock units include riebeckite‐biotite granite porphyries (161.1 ± 1.7 Ma), aegirine‐biotite granites (162.4 ± 1.6 Ma), biotite granites (162.3 ± 5.1 Ma), and albite riebeckite granites. They show diagnostic characteristics of ferroan alkaline granites such as high FeOt/(FeOt + MgO), low Y/Nb (<1.2), and high Nb/Y (>1.0). Their zircon Hf isotopic compositions (εHf(t) = −8.08 to −4.38; 176Hf/177Hf = 0.282492–0.282543), major and trace element compositions such as high SiO2 >70% and incompatible trace elements (e.g., Rb, Ba, and La), low ratios of whole rock Th/U, Hf/Ta. Ni/Co and Th/Ta = 2.82, and zircon U/Yb, Gd/Yb, and Th/Yb ratios as well as oxygen fugacity (logfO2 = −26.09 to −12.32) reflect protracted fractional crystallization of a highly reduced mantle‐derived oceanic island basalt (OIB) magma from EM2 with considerable crustal involvement. Magma evolution was fuelled by fractionation of calcic‐pyroxene, calcic‐amphibole, Mg‐olivines, feldspars, titanite, and apatite, as corroborated by the marked depletions of CaO, MgO, TiO2, and P2O5. Intense crustal assimilation, particularly in the biotite granite masked their enriched mantle (EM) ancestry. This is attested by the presence of inherited Pan‐African (ca. 582 Ma) zircon, elevated crustal‐like zircon U/Yb, low zircon Gd/Yb, and Th/Yb ratios as well as high whole‐rock Rb/Nb ratios and relatively low estimated temperatures, which mimic crustal‐derived granites. Reactivation of pre‐existing megashear zones of weaknesses and opening of related transcurrent faults following periodic plate movements generated intense stress field which invoked the release of pressure and hot metasomatic fluids that partially melted the lower EM, giving rise to the Ropp OIB magmas.
A coarse‐grained approach toNMR‐data‐assisted modeling of protein structures
Authors: Lubecka Emilia A. , Liwo Adam
Published: September 2022

The ESCASA algorithm for analytical estimation of proton positions from coarse‐grained geometry developed in our recent work has been implemented in modeling protein structures with the highly coarse‐grained UNRES model of polypeptide chains (two sites per residue) and nuclear magnetic resonance (NMR) data. A penalty function with the shape of intersecting gorges was applied to treat ambiguous distance restraints, which automatically selects consistent restraints. Hamiltonian replica exchange molecular dynamics was used to carry out the conformational search. The method was tested with both unambiguous and ambiguous restraints producing good‐quality models with GDT_TS from 7.4 units higher to 14.4 units lower than those obtained with the CYANA or MELD software for protein‐structure determination from NMR data at the all‐atom resolution. The method can thus be applied in modeling the structures of flexible proteins, for which extensive conformational search enabled by coarse‐graining is more important than high modeling accuracy.
High thermoelectric figure of merit in rhombic porous carbon nitride nanoribbons
Authors: Wang Weiyi , Li Qunxiang , Yang Jinlong
Published: September 2022

By performing extensive density functional theory calculations combined with non‐equilibrium Green's function technique, we predict the rhombic porous carbon nitride nanoribbon (rPCNNR) and the vertical rPCNNR junction exhibiting high thermoelectric figure of merit (ZT) values of 0.57 and 2.1 at room temperature respectively. Theoretical results reveal that the ZT value of rPCNNR is significantly larger than that of armchair graphene nanoribbon with the almost same width (~0.035) due to the large Seebeck coefficients and the significantly decreased thermal conductance of rPCNNR, where the phonon states are blocked by the built‐in porous structure and rhombic edge in rPCNNR. The ZT value is further enhanced to be 2.1 in the vertical rPCNNR junction, which is achieved by the synergy effect between the dramatically suppressed thermal conductance in in‐plane direction due to the weak van der Waals interaction between two rPCNNRs, the almost unchanged Seebeck coefficients, and the good electron conductivity provided by the strong overlapping of delocalized VB‐ and CB‐derived states in the scattering region. These presented findings highlight rPCNNR as a promising candidate in building flexible devices with high thermoelectric performance.
Pseudopolymorphism of a luminescent anthracene‐pentiptycene π‐system: The persistent alkyl‐pentiptycene threading mode
Authors: Tsai Chia‐Ying , Cheng Chiao‐Min , Ho Yu‐Chieh , Hsu Ying‐Feng , Liu Yi‐Hung , Peng Shie‐Ming , Yang Jye‐Shane
Published: September 2022

Understanding the crystal packing behavior of a luminescent π‐conjugated system would facilitate the design of crystals of the desired luminescence properties. Crystal pseudopolymorphism provides a great opportunity for such a purpose and meanwhile for tuning the solid‐state luminescence properties of a molecular system via crystallization in different solvents. Herein, we report an example of structural modification that converts a polymorphic anthracene‐pentiptycene π‐system (1) into a pseudopolymorphic counterpart (2), which displays polymorph‐dependent fluorescence color and [4 + 4] photodimerization activity. The five pseudopolymorphs of 2 (crystal notation 2/Solvent, and Solvent = THF, Hex, CHCl3, DCM, and MeOH) have a common feature of forming one‐dimensional (1D) columnar alkyl‐pentiptycene threading mode. The subsequent packing of the 1D columns depends on the size of the included solvents, leading to two major types of pentiptycene‐based framework. One of the frameworks possesses 1D solvent channels that account for 14–18% of the unit cell volume, and the other type has small solvent cavities. A crystal with partial hexane inclusion (i.e., 2/Hex') is also obtained, which provides insights into the stability of the apohost structure. Intriguing solvent guest effects on the fluorescence properties of 2/Solvent are also noted.
Efficacy of rechallenge transcatheter arterial chemoembolization after lenvatinib treatment for advanced hepatocellular carcinoma
Authors: Uchida‐Kobayashi Sawako , Kageyama Ken , Takemura Shigekazu , Matsumoto Kazuhiro , Odagiri Naoshi , Jogo Atsushi , Kotani Kohei , Kozuka Ritsuzo , Motoyama Hiroyuki , Kawamura Etsushi , Hagihara Atsushi , Yamamoto Akira , Fujii Hideki , Tanaka Shogo , Enomoto Masaru , Tamori Akihiro , Miki Yukio , Kubo Shoji , Kawada Norifumi
Published: September 2022

Background and Aim

We evaluated the efficacy of rechallenge transcatheter arterial chemoembolization (TACE) after lenvatinib (LEN) treatment in patients with previous TACE failure/refractoriness.

Methods

We enrolled 63 consecutive patients with a history of TACE failure/refractoriness prior to LEN treatment as a first‐line systemic therapy. We reviewed the clinical backgrounds and courses of the patients.

Results

In total, 25 patients underwent rechallenge TACE after LEN due to LEN‐refractoriness (17 cases) or intolerance (8 cases). A complete or partial response was obtained for 13 (65.0%) of the 20 patients whose therapeutic effects were determined. The survival rate of patients who underwent rechallenge TACE was significantly higher than that of patients who did not undergo rechallenge TACE (median survival time, not reached vs 403 days, P = 0.015). Rechallenge TACE significantly reduced the risk of death in univariate (hazard ratio [HR] 0.24, 95% confidence interval [CI] 0.08–0.69, P = 0.008) and multivariate analyses (HR 0.26, 95% CI 0.08–0.80, P = 0.019). If complete or partial response was obtained by rechallenge TACE, the median survival time of these patients was significantly longer than those of the progressive disease (PD) group (P = 0.05), and the median survival time of the PD group after rechallenge TACE was not different from that of the group who did not undergo rechallenge TACE (P = 0.36). We did not observe a decrease in the ALBI score after TACE.

Conclusion

Rechallenge TACE after LEN is an effective treatment that may result in a favorable prognosis.
Substrate dependent thermal conductivity in Td‐WTe2 using micro‐Raman spectroscopy
Authors: Laxmi Vijay , Basu Nilanjan , Nayak Pramoda K.
Published: September 2022

Tungsten ditelluride (WTe2) is a member of the transition metal telluride (TMT) family, which is emerging as a promising material for electronic applications. The study of thermal characteristics of WTe2 is important to understand heat dissipation in electronic devices. As heat dissipation and thermal transport are dependent on the choice of substrates, it is imperative to understand the effect of different substrates on the thermal conductivity of WTe2. Moreover, the comprehension of out‐of‐plane thermal conductivity is important when dealing with heat management of multiple layers of 2D materials and their heterostructures. In this work, we report the thermal conductivity of few‐layer thick exfoliated Td phase WTe2 flakes over four different substrates, namely bare Si, 90 nm SiO2, 290 nm SiO2, and poly(methyl methacrylate) (PMMA). Micro‐Raman spectroscopy has been employed to estimate the out‐of‐plane thermal conductivity by considering two characteristics out of plane Raman modes A15 and A12, as they are more sensitive to temperature variation compared with other modes. Out of the four substrates, WTe2 shows the lowest conductivity over PMMA and highest over 290 nm SiO2/Si for similar thicknesses, which arises due to the low thermal conductivity and molar mass of PMMA with respect to the molar mass of WTe2 giving rise to the lowest thermal conductivity. Our results also show that the thermal conductivity of WTe2 increases with the decrease in thickness. The authors hope that these findings shall provide a compound perspective on the thermal behavior of WTe2 with respect to different substrates.
Longitudinal Effects of Base of Tongue Concurrent Chemoradiation Therapy in a Pre‐Clinical Model
Authors: Benedict Peter A. , Kravietz Adam , Yang Jackie , Achlatis Efstratios , Doyle Carina , Johnson Aaron M. , Dion Gregory R. , Amin Milan R.
Published: September 2022

Background/Objectives

Base of tongue (BOT) dysfunction is common following oropharyngeal concurrent chemoradiation therapy (CCRT). We present a clinically relevant animal model quantifying the effects of CCRT on tongue strength and elasticity over time.

Methods

Fifty‐three male and 53 female Sprague–Dawley rats were randomized to control or experimental groups. Experimental animals received cisplatin, 5‐fluorouracil, and 5 fractions of 7 Gy directed to the BOT. Controls received no intervention. At 2 weeks, 5 months, or 10 months after CCRT, animals underwent non‐survival surgery to measure twitch and tetanic tongue strength, which were analyzed using multivariate linear mixed effects models. Tongue displacement, a surrogate for tongue elasticity, was also determined via stress–strain testing and analyzed via a multivariate linear mixed effects model.

Results

Reporting the combined results of both sexes, the estimated experimental group mean peak twitch forces became more divergent over time compared to controls, being 8.3% lower than controls at 2 weeks post‐CCRT, 15.7% lower at 5 months, and 31.6% lower at 10 months. Estimated experimental group mean peak tetanic forces followed a similar course and were 2.9% lower than controls at 2 weeks post CCRT, 20.7% lower at 5 months, and 27.0% lower at 10 months. Stress–strain testing did not find CCRT to have a significant effect on tongue displacement across experimental timepoints.

Conclusions

This study demonstrates an increasing difference in tongue strength over time between controls and animals exposed to CCRT. Tongue elasticity was not significantly affected by CCRT, suggesting that changes in strength may not be caused by fibrosis.

Level of Evidence

NA Laryngoscope, 133:1455–1461, 2023
Nash‐type equilibria for systems of partially potential nonlinear equations
Authors: Bełdziński Michał , Galewski Marek , Barilla David
Published: September 2022

In this paper, we study the existence of a Nash‐type equilibrium for a non‐potential nonlinear system by combining variational methods with the monotonicity approach. The advance over existing research is that we can consider systems of Dirichlet problems in which the operator is not necessarily linear.
Effect of multi‐walled carbon nanotubes on rheological behavior and electrical conductivity of poly(ethylene‐co‐vinyl acetate)/acrylonitrile‐butadiene rubber/multi‐walled carbon nanotubes nanocomposites
Authors: Razavi‐Nouri Mohammad , Salavati Masoud
Published: September 2022

In this work, the effect of multi‐walled carbon nanotubes (MWCNTs) on electrical conductivity and rheological behavior of poly(ethylene‐co‐vinyl acetate) (EVA)/acrylonitrile‐butadiene rubber (NBR) blends containing 0 to 7 wt% MWCNTs are investigated. The theoretical calculations according to the interfacial free energy of the components revealed that the nanofillers had a tendency to locate in NBR domains. However, the rheological, electrical, and morphological studies indicated that the majority of the MWCNTs remained in the EVA phase. Shear creep measurements of the molten materials showed that the creep stability improved steadily with the increase in MWCNTs content. The creep behaviors of the materials, except EVA, were analogous to the Burgers model prediction and all four parameters of the model increased in value with the increase in the nanofillers content in comparison with those of the unfilled blend. The rheological studies indicated that the damping factor (tanδ) for the materials containing small amounts of the nanofillers reached a maximum and subsequently decreased with rising temperature. However, for the materials having 1 wt% MWCNTs and higher, the tanδ values were smaller at the highest temperature (200°C) than those of the lowest temperature (100°C) investigated in this work. The electrical percolation threshold was also found to take place at about 2.80 wt% MWCNTs loading.
Modeling melt conveying and power consumption of co‐rotating twin‐screw extruder kneading blocks: Part A. Data generation
Authors: Stritzinger Ursula , Roland Wolfgang , Berger‐Weber Gerald , Steinbichler Georg
Published: September 2022

Mathematical models of polymer melt flow in co‐rotating twin‐screw extruders are crucial to screw design and predict processing characteristics, such as pressure distribution, back‐pressure lengths, degree of filling, melt‐temperature increase, and drive power. Twin‐screw modeling focuses predominantly on conveying elements, and kneading blocks are commonly represented with fictitious continuous flights, which significantly simplifies geometry and ignores considerable leakage flow. This work (Part A) presents a comprehensive analysis of the conveying characteristics and power demands of fully intermeshing co‐rotating twin‐screw extruder kneading blocks that considers the complex three‐dimensional geometry without geometrical simplifications. This analysis comprises the following steps: (1) dimensionless description of the geometry, (2) simplification of the governing equations, (3) formulation of novel dimensionless conveying and power parameters, and (4) a parametric design study with the novel approach of using the characteristic angular screw position, which avoids complex numerical algorithms and drastically reduces the computation required. Our comprehensive parametric design study included 1536 independent design points—a vast amount of data that revealed various effects that are highlighted in this work, including new findings on the interactions between geometry and conveying and power parameters. The obtained results serve, for example, as the basis for screw design, optimizations, scale‐up, and soft sensors.
Nanomaterized zinc sulfide‐meerschaum biomatrix efficiently suppressed Fusarium verticilloides with augmented rice seed quality benefits during storage
Authors: Khepar Varinder , Sidhu Anjali , Sharma Anju Bala
Published: September 2022

BACKGROUND

The seed‐borne mycopathogen Fusarium verticilliodes is a serious and deleterious pathogen causing substantial losses of rice seeds and grains. Rice seeds are prone to infestation at all points of the production chain and the fungal pathogen continues dormant devastation even during storage, adversely affecting the seed parameters. Its control is compromised due to the nonavailability of recommended fungicides during storage. Nanotechnological interventions can provide effective and ecofriendly alternative against mycopathogens during resting periods. Herein, the zinc sulfide‐meerschaum nano bio‐matrix (nZnS‐MR) is presented to show this strategy, which worked well against F. verticilliodes when applied on freshly harvested rice seeds during 6 months of storage.

RESULTS

The healthy, smooth and rounded girths of F. verticilloides mycelium were reduced with loss of turgidity, disrupting the hyphal exterior architecture, during in vitro treatment with nZnS‐MR, endorsed by staining methodology, crystal violet and intracellular soluble protein leakage assays. In vivo application on rice seeds optimized 750 μg g−1 of nano zinc sulfide (nZnS) for 6 months of application during storage with maximum reduction of disease parameters [seedling blight (1.19%) and seed rot (5.43%)] and most augmented quality parameters [maximum germination (94.14%), seedling length (22.50 cm), dry weight (0.121 g) and vigor index (11.37)]. nZnS‐MR acted as a slow release nanoformulation of nZnS for long‐term antifungal activity.

CONCLUSION

nZnS‐MR is presented as an ecofriendly, biocompatible, bio‐efficient, profertilization, cost‐effective green material for the control of F. verticilliodes with rice seed invigorating effect, describing it as new a nano‐generation material for efficient storage application.
In‐silico exploration of noble gas dimer enforced by noncovalent interaction
Authors: Mazumder Lakhya J. , Yashmin Farnaz , Sharma Pankaz K.
Published: September 2022

Density functional calculations have been carried out to investigate the possibility of trapping of noble gas dimers by cyclo[18]carbon dimer. Parallel‐displaced conformation of the cyclo[18]carbon dimer is found to be the minimum energy structure. Noncovalent interaction is found to hold the noble gas dimers. The lighter noble gases (He, Ne) posses weaker attractive interactions while the heavier one (Ar, Kr) are held by stronger attractive interactions forming genuine bonds. Each of the noble gas atoms in turn forms noncovalent interaction with the cyclo[18]carbon monomers. The bond dissociation energy of the noble gas dimers dramatically increases inside the cyclo[18]carbon dimer. Energy decomposition analysis reveals that dispersion plays the major role toward the stabilization energy.
Valuable Biofuel Production via Pyrolysis Process of Olive Pomace over Alkali and Transition Metal Oxides Catalysts Supported on Activated Biochar
Authors: Balaghi Inaloo Ebrahim , Saidi Majid , Taheri Najafabadi Ali
Published: September 2022

Non‐catalytic and catalytic pyrolysis of olive pomace as the second generation of biomass has been investigated for the production of valuable biofuels. Bio‐oil from the pyrolysis of olive pomace has high amounts of oxygenated compounds, therefore in this study, NiO, CoO, MgO and CaO catalysts supported on the activated biochar were used to upgrade the bio‐oil via the deoxygenation process. The results indicated that the maximum bio‐oil production yield through non‐catalytic process was 56 wt. % at a temperature of 500 °C, which mainly includes oxygenated compounds with content more than 90 wt. %. Production of hydrocarbons, ketones and aldehydes through catalytic pyrolysis process of olive pomace over alkali metal oxides catalysts confirm occurrence of the decarboxylation, decarbonylation, ketonization and aldol condensation reactions. MgO/biochar and CaO/biochar catalysts represented similar performance in the conversion of fatty acids, but the CaO/biochar deoxygenation performance was better than MgO/biochar catalyst. Catalytic pyrolysis investigations indicated that transition metal oxides (NiO and Co3O4/biochar) catalysts represent higher deoxygenation activity than alkali metal oxides catalysts.
Efficient and Selective Aerobic Oxidation of 5‐hydroxymethylfurfural to 2,5‐diformylfuran at Moderate Reaction Conditions with Design of Experiments Approach
Authors: Derflinger Christoph , Kamm Birgit , Paulik Christian , Meissner Gisa , Spod Hendrik
Published: September 2022

Heterogeneous catalytic oxidation of 5‐hydroxymethylfurfural (HMF) with molecular oxygen to 2,5‐diformylfuran (DFF) was performed on aluminium oxide‐supported ruthenium catalysts (Ru/Al2O3). The ruthenium catalysts were analyzed by pH and Brunauer‐Emett‐Teller (BET) measurement, and potential side products measured by HPLC‐UV. High catalyst activity with near‐quantitative DFF yield (>99.9 %) was achieved in toluene under moderate reaction conditions (90 °C, 0.2 MPa O2). Various Al2O3 supports were screened for optimal catalyst activity and selectivity for DFF, and the most effective was chosen for a Design of Experiments (DoE). With a central composite design based on a response‐surface model, the effects of reaction parameters (i. e., catalyst amount, oxygen pressure and temperature) on the reaction rate were investigated, and the selected model tested by analysis of variance (ANOVA). The modeling showed that catalyst amount had the highest relative impact on the reaction rate, and afforded in‐depth knowledge about the chemical space investigated.
Advances on Understanding Coke Gasification Process with CO2: A Report from Density Functional Theory
Authors: Debnath Tanay , Sen Kaushik , Suresh A. , Dash Pratik Swarup , Das Abhijit K
Published: September 2022

CO2 gasification process on different active edges of a particular coke model surface has been explored computationally. It is observed that the adsorption through carbon and oxygen end of CO2 (CO‐mode) through formation of four‐ and five‐membered ring on the active sites is the favoured one. Our calculation also reveals that the strength of adsorption depends on nature and position of the active sites. The exergonic adsorption energy of CO‐mode drives the first CO release process and also makes it favoured compared to the adsorption mode where CO2 has been absorbed through its two‐oxygen end (OO‐mode). Among all the intermediates, intermediate having oxygen attached to the middle‐carbon of the coke (middle‐oxygenated coke) is found to be the most stable intermediate. The energy barrier for the second CO release also depends on the attachment sites of the oxygen on the coke surface. It is noteworthy that first principles investigations of coke gasification reactions with CO2 reported to date are found to consider different coke active sites separately on different coke model surfaces. In this context, our work is believed to be the first of its kind where complete characterization of CO2 gasification reactions has been performed considering all the active sites in a single coke model, thus providing a more coherent picture of it.
Benzimidazole‐1,3,4‐Oxadiazole Hybrids: Synthesis, Anticancer Evaluation, Docking and DFT Studies
Authors: Alzahrani Shareefa Ahmed Saleh , Nazreen Syed , Elhenawy Ahmed A. , Ahmad Abrar , Alam Mohammad Mahboob
Published: September 2022

In the present work, new benzimidazole based 1,3,4‐oxadiazole linked thioacetamide conjugates have been synthesized and evaluated for antiproliferative activity. Formation of all the target molecules were elucidated by NMR (1H & 13C), FTIR, mass spectrometry and other techniques. The compounds displayed significant to moderate cytotoxicity towards MCF‐7, HepG2 and HCT‐116 cancerous cell lines. Among all the compounds, compound 11, 12 and 13 showed promising cytotoxicity with IC50 2.39–10.98 μM, 4.57–16.35 μM and 3.10‐15.58 μM towards MCF‐7, HepG2 and HCT‐116, respectively. Also, compound 11, 12 and 13 inhibited EGFR with IC50 0.91–2.1 μM and exhibited high binding energy of −8.34, −8.06 & −8.08 Kcal/mol, respectively against EGFR protein in docking study. The DFT study was also found to be consistent with the anticancer results of these newly synthesized compounds. It can be concluded that these 1,3,4‐oxadiazole based benzimidazole derivatives possess promising anticancer properties and could be used as anticancer leads.
A Novel Selective Method for the Synthesis of α‐Bromoacetophenone and α,α‐ Dibromoacetophenone Using NaBr/K2S2O8
Authors: Xu Boxuan , Zhao Han , Chen Huanhuan , Sun Dongdong , Qin Mingze , Gong Ping
Published: September 2022

Bromoacetophenones are important pharmaceutical intermediates in drug synthesis. In this work, through conditional screening, α‐bromoacetophenone and α,α‐dibromoacetophenone were selectively synthesized using sodium bromide as a bromine source and potassium persulfate as an oxidant. Herein, a novel, green, and selective bromide synthesis reaction was developed.
A Facile Strategy to Fabricate Novel Tremella Polysaccharide‐Based Hydrogel
Authors: Gao Zhong‐Zheng , Tang Qing‐Chun , Zhao Hui
Published: September 2022

Tremella polysaccharide (TP), one kind of green natural polysaccharide, exhibits different superior physical properties, which is a good choice to construct environmental‐friendly hydrogels. In the present study, TP hydrogels were designed with a “one‐step” approach, which via simply mixing TP solutions with different concentration of N,N‐methylenebis(acrylamide) (MBA) in NaOH/H2O solvent system. The experimental results showed that the NaOH concentration (1 %, 5 %, 10 %) and MBA concentration (6 mg/mL, 12 mg/mL and 18 mg/mL) had important influence on the gelation process of TP‐MBA hydrogels. When the concentrations of NaOH and MBA were 5 % and 18 mg/mL, respectively, the TP‐MBA hydrogel presented the shortest gelation time (2.5 h) and highest crosslinking density. Besides, the hydrogel formation mechanism was determined which suggested that the addition reaction between the −OH groups of tremella polysaccharide and the −C=C− bonds of MBA contributed to the formation of TP‐MBA hydrogels. In conclusion, this paper introduced a simple, efficient and green method for preparation of tremella polysaccharide‐based hydrogels.
Synthesis and X‐ray Characterization of 4,5‐Dihydropyrazolyl‐Thiazoles Bearing a Coumarin Moiety: On the Importance of Antiparallel π‐Stacking
Authors: Madni Murtaza , Ahmed Muhammad Naeem , Abbasi Ghazala , Hameed Shahid , Ibrahim Mahmoud A. A. , Tahir Muhammad N. , Ashfaq Muhammad , Gil Diego M. , Gomila Rosa M. , Frontera Antonio
Published: September 2022

The synthetic protocol and solid state characterization of two new coumarin‐pyrazolylthiazole hybrids (1‐2) are detailed in this manuscript. Synthesized compounds were characterized applying nuclear magnetic resonance, Fourier‐transform infrared spectroscopy and single‐crystal X‐ray diffraction techniques. A detailed structural analysis of 3‐(2‐(5‐(4‐bromophenyl)‐3‐(4‐fluorophenyl)‐4,5‐dihydropyrazol‐1‐yl)thiazol‐4‐yl)‐2H‐chromen‐2‐one (1) and 3‐(2‐(3,5‐bis(4‐bromophenyl)‐4,5‐dihydropyrazol‐1‐yl)thiazol‐4‐yl)‐2H‐chromen‐2‐one (2) is reported along with a detailed description of the noncovalent interactions and their evaluation using Hirshfeld surface analysis, emphasizing the structure‐directing role of C−H⋅⋅⋅O, Br⋅⋅⋅π and π–π interactions. Finally, DFT energetics, molecular electrostatic potential (MEP), quantum theory of “atoms‐in‐molecules” (QTAIM) and noncovalent interaction plot (NCIplot) index computations have been used to further investigate the relative importance of two different π‐stacking complexes observed in the solid state of both compounds, which are recurrent binding motifs in their crystal packing.
Perilla frutescens (Linn.) Britt Leaves Extract Mediated Green Synthesis, Characterization, In Vitro Biological Activities and Embryo Toxicity of Copper Nanoparticles
Authors: Rajan Ramachandran , Krishnaraj Chandran , Xiang Xin‐Xin , Liu Bo , Yun Soon‐Il
Published: September 2022

This work aims to evaluate biological activities and toxicity of copper nanoparticles (CuNPs) synthesized from Perilla frutescens (Linn.) Britt leaves extract. Microscopic techniques showed the poly dispersed CuNPs with a size of 30–65 nm and high resolution X‐ray diffraction (HR‐XRD) revealed the face centered cubic Cu. CuNPs significantly inhibited the growth of few human pathogenic bacteria namely, Staphylococcus aureus, Escherichia coli, Salmonella typhimurium and Bacillus cereus and a fungal pathogen, Alternaria alternata at 40 μg/40 μl concentration. Mode of action of CuNPs against the bacterial pathogens was demonstrated using biological transmission electron microscope (Bio‐TEM). >60 % inhibition was observed against MCF‐7 cells at 160 μg/ml of CuNPs and the apoptotic morphology was confirmed using ethidium homodimer and casein staining. Finally, the toxicity of CuNPs was studied using zebrafish embryo and higher toxic effects were recorded even at 1.5 μg/ml of CuNPs. Therefore, the toxicity of CuNPs must be thoroughly studied.
Spectra of CO2‐Kr in the 4.3 μm region: Intermolecular Bend and Symmetry Breaking of the Intramolecular CO2 Bend
Authors: Gartner T. , Ghebretnsae Sye , McKellar Andrew R. W. , Moazzen‐Ahmadi Nasser
Published: September 2022

The infrared spectrum of CO2‐Kr complex is studied in the region of the carbon dioxide ν3 fundamental vibration (≈2350 cm−1). Tunable IR radiation from an OPO is employed to record absorption spectrum of the complex generated in a pulsed supersonic slit jet. The spectrum exhibits broadening and splitting of transitions due to mass dependence of the five Kr isotopes with natural abundances exceeding 2 %. Good simulation of the spectrum is achieved by scaling the vibrational and rotational parameters. This scaling model is particularly important for the combination band involving the intermolecular bending mode where many isotope splittings are observed. As with other CO2‐rare gas complexes, we also observe weak hot bands of CO2‐Kr transitions corresponding to the hot band originating in the CO2 intramolecular bend. From these we determine a splitting of 1.418 cm−1 between the in‐plane and out‐of‐plane bend of CO2, due to the neighboring Kr atom.
Efficient Adsorption of Methylene Blue in Aqueous Solution by Acid‐modified Sodium Alginate
Authors: Chen Bing , Li Qi , Li Yanhui , Du Qiuju , Cui Mingfei , Xu Wenshuo , Zhou Xiaoshuang , Zhang Xiangyu
Published: September 2022

The acid‐modified sodium alginate (AMSA) was synthesized utilizing a simple acidification method and its synthesis was confirmed by acid‐base titration method, SEM, XRD, FTIR, TGA and BET. The sodium alginate after acidification, with a large number of carboxyl groups introduced, was favorable to the adsorption of methylene blue (MB) from water. The maximum adsorption capacity calculated by Langmuir model was up to 1593 mg/g, which was significantly higher than the adsorption capacity of other adsorbents reported. The adsorption rate of MB by AMSA was very fast. After the addition of adsorbent, the adsorption removal rate reached 79 % in 30 min, and the adsorption was balanced in 120 min (94 % of MB was removed). Furthermore, electrostatic interaction and hydrogen bonding, pore‐filling and chemisorption were considered as the main adsorption mechanisms. AMSA is expected to be an optimal candidate for efficient and rapid removal of MB due to its simple synthesis, abundant sources, easy separation and no secondary pollution.
Exploring Chinese high school students' performance and perceptions of scientific argumentation by understanding it as a three‐component progression of competencies
Authors: Zhang Jinglu , Browne William J.
Published: September 2022

Argumentation plays a significant role in science as a scientific practice in which knowledge is constructed, evaluated, and modified. Scientific argumentation (SA) is thus a promising activity for students to pursue in order to think and act like scientists and to enhance their understanding of science. Considering the impact that assessments usually have on teaching and their role in understanding students' ability, this study aims to explore the assessment of scientific argumentation competence (SAC) and Chinese high school students' performance and perceptions of SA. This study, therefore, proposes a three‐component framework for understanding SAC, including the competencies to identify, evaluate, and generate the SA elements outlined in Toulmin's argument model. Based on this framework, we hypothesize three levels of SAC and develop a test including 22 items to see whether these proposed SAC elements are valid and to what extent they represent students' levels of SAC. An iterative procedure is adopted to develop and validate the assessment instrument, validity evidence is collected from the analysis of teachers' interviews, students' think‐aloud and follow‐up interviews, and from confirmatory factor analysis and Rasch analysis of students' scores on the test. The results suggest that the measure, which includes three SAC components has acceptable reliability and validity, and the three‐level progression of SAC is aligned with and further expands previous learning progressions of SA. We also find that most students in our sample are at level 1 of SAC and they in general hold positive attitudes toward learning through argumentation, but their willingness in engaging with SA tends to be affected by their perception of the intrinsic and practical value of SA and their personality. Providing them with explanations of SA elements does not improve their test performance.
Effect of topical nitric oxide donors 0.03% nitroglycerin and 0.1% hydralazine on intraocular pressure in healthy canine eyes
Authors: Wilcox Parker A. , Strong Travis D. , Sebbag Lionel , Allbaugh Rachel A.
Published: September 2022

Objective

To investigate the potential intraocular pressure (IOP)‐lowering effects of nitric oxide (NO)‐donating compounds in healthy canine eyes

Methods

A total of 79 dogs were divided into 3 groups in a masked, controlled and randomised study. Group N (n= 26) was administered 0.03% nitroglycerin in one eye and vehicle‐control in the other, Group H (n= 26) was administered 0.1% hydralazine in one eye and vehicle‐control in the other, while Group C (n= 27) received vehicle‐control in both eyes (control group). Following eye drop administration, IOP was measured in both eyes at selected times (10–250 min), along with monitoring of heart rate and signs of ocular discomfort. Data was analysed with repeated measures mixed model and one‐way ANOVA

Results

IOP was significantly reduced over the 4‐h period with 0.03% nitroglycerin (p< 0.0001) but not 0.1% hydralazine (p= 0.520) when compared to contralateral vehicle‐controlled eyes. IOP was reduced by up to 12% with 0.03% nitroglycerin from 10 to 70 min post‐treatment; however, differences in IOP at individual time points were not statistically significant for either drug (p≥ 0.133) as compared to contralateral vehicle‐control eyes. No treatment group significantly affected heart rate (compared to Group C), and both treatment groups appeared well tolerated

Conclusions

Both compounds were well‐tolerated in healthy dogs. Nitroglycerin mildly reduced IOP in canine eyes, and further investigations are warranted in healthy and diseased states (e.g. glaucoma, ocular hypertension).
Global prevalence ofTrichinellain pigs: A systematic review and meta‐analysis
Authors: Eslahi Aida Vafae , KarimiPourSaryazdi Amir , Olfatifar Meysam , de Carvalho Luis Manuel Madeira , Foroutan Masoud , Karim Md Robiul , Badri Milad , Ketzis Jennifer K.
Published: September 2022

Background

Investigating the global epidemiological patterns ofTrichinellain pigs is required for accurate recognition and to establishing proper control programmes and preventive measures, as well as to decrease human exposure.

Objectives

To obtain a better understanding of the global prevalence ofTrichinellain domestic pigs and factors that might influence the prevalence, a systematic review and meta‐analysis was performed.

Methods

The Preferred Reporting Items for Systematic Reviews and Meta‐Analyses guidelines were followed. Multiple databases were used to identify literature published between January 2000 and December 2021, representing studies from 1985 to 2021, onTrichinellaprevalence in domestic pigs. Prevalence was calculated on a global and country level, by country Human Development Index (HDI), climate, pig management system, and diagnostic test.

Results

The global pooled prevalence based on 60 manuscripts representing 32 countries and 65 pig populations was 2.02% (95% confidence interval [CI]: 0.88–3.62) and the estimated pooled prevalence in different continents ranged from 0.00% to 11.8%.Trichinellawas highest in low HDI countries (21.6%; 95% CI: 4.3–47.2), tropical wet climates (20.9%; 95% CI: 10.3–34.1), and non‐intensive pig farming systems (6.1%; 95% CI: 1.0–15.5).

Conclusions

While there were regional differences inTrichinellaprevalence in domestic pigs, these were likely driven by country HDI and pig farming systems versus climatic factors. Increased biosecurity in outdoor pig production systems, focused meat inspections and promoting awareness could potentially decrease risk of infection.
Evaluation of orography and roughness model inputs and deep neural network regression for wind speed predictions
Authors: Gross Markus , Magar Vanesa , Peña Alfredo
Published: September 2022

Many wind energy projects start with resource assessments based on outputs from numerical models followed by meteorological campaigns. These models are imperfect and have a substantial input parameter space. It is difficult to discern how the inputs affect the simulation results. Surface roughness is generally crudely represented in mesoscale models. In this work, we use the Weather Research and Forecast model to simulate winds at a meteorological mast in Mexico with wind observations at 80 m. The model sensitivity to changes in surface roughness is contrasted with permissively perturbed orography fields to gauge the observed changes' relative importance. Changes in surface roughness affect the root mean square error of the simulated 80‐m winds compared to the observations, in the same order of magnitude as orography perturbations. Using a roughness field derived from a synthetic aperture radar improved the wind speed bias. Wind speed predictions using high‐resolution (185 m) simulations sometimes showed excellent agreement with the observations, but there were several instances when medium‐resolution (1.6 km) simulations performed better. A wind speed time series with high temporal (10 min) resolution from a low spatial (6 km) resolution simulation was used to train a deep neural network regression (DNNR) model. The trained DNNR reduced the wind speed error the most compared to any of the other simulations performed in this study. The second‐best model performance was obtained using the radar roughness‐derived field. The results of the simulations at medium resolution with perturbed orography were very similar to those using different roughness fields inputs.
Noise simulations of flap devices for wind turbine rotors
Authors: Suryadi Alexandre , Schmidt Florian Nils , Appel Christina , Reiche Nils , Ewert Roland , Herr Michaela , Wild Jochen
Published: September 2022

The rotor of a large diameter wind turbine experiences more substantial and more dynamic loads due to the fluctuating and heterogeneous wind field. The project SmartBlades 2.0 investigated rotor blade design concepts that alleviate aerodynamic loading using active and passive mechanisms. The present work evaluates the acoustics of the two load alleviating concepts separately, an inboard slat and an outboard flap, using the Fast Random Particle Mesh/Fast Multipole Code for Acoustic Shielding (FRPM/FMCAS) numerical prediction toolchain developed at DLR with input from the averaged flow field from RANS. The numerical tools produce a comparable flap side‐edge noise spectrum with that of the measurement conducted in the Acoustic Wind Tunnel Braunschweig (AWB). The validated FRPM/FMCAS was then used to analyze the self‐noise from a slat at the inboard section of a rotor blade with a 44.45 m radius and compared with that from the outboard trailing edge. Furthermore, the rotational effect of the rotor was included in the post‐processing to emulate the noise observed at ground level. The findings show an increase in the slat's overall sound pressure level and a maximum radiation upwind of the wind turbine for the case with the largest wind speed that represents the off‐design condition. In operational conditions, the slat adds at most 2 dB to the overall sound pressure level. The toolchain evaluates wind turbine noise with conventional or unconventional blade design, and the problem can be scaled up for a full‐scale analysis. As such, the tools presented can be used to design low‐noise wind turbines efficiently.
Introduction: Governing the Algorithmic Distribution of the News
Authors: Meese James , Bannerman Sara
Published: September 2022

The algorithmic distribution of news on digital platforms has become an increasingly prominent policy issue. There are concerns about the ability of technology companies like Google and Facebook to independently modify their algorithms, arbitrarily changing how news is distributed across their services. This dramatically affects people who want to access news and news outlets who want audiences to reach their websites. Governments are also worried about misinformation and hate speech and whether algorithmic distribution amplifies these activities. In this chapter, we canvass these regulatory trends and outline some of the more popular conceptual responses. We go on to introduce historical institutionalism, the theoretical and methodological approach that informs the collection as a whole. After this, we summarize the major themes from this collection, before introducing each chapter and ending with a reflection on future research directions for journalism and media policy scholars.
Spectrum of quantum KdV hierarchy in the semiclassical limit
Authors: Dymarsky Anatoly , Kakkar Ashish , Pavlenko Kirill , Sugishita Sotaro
Published: September 2022

Abstract

We employ semiclassical quantization to calculate spectrum of quantum KdV charges in the limit of large central charge c. Classically, KdV charges Q2n−1 generate completely integrable dynamics on the co-adjoint orbit of the Virasoro algebra. They can be expressed in terms of action variables Ik, e.g. as a power series expansion. Quantum-mechanically this series becomes the expansion in 1/c, while action variables become integer-valued quantum numbers ni. Crucially, classical expression, which is homogeneous in Ik, acquires quantum corrections that include terms of subleading powers in nk. At first two non-trivial orders in 1/c expansion these “quantum” terms can be fixed from the analytic form of Q2n−1 acting on the primary states. In this way we find explicit expression for the spectrum of Q2n−1 up to first three orders in 1/c expansion. We apply this result to study thermal expectation values of Q2n−1 and free energy of the KdV Generalized Gibbs Ensemble.
Kazakov-Migdal model on the graph and Ihara zeta function
Authors: Matsuura So , Ohta Kazutoshi
Published: September 2022

Abstract

We propose the Kazakov-Migdal model on graphs and show that, when the parameters of this model are appropriately tuned, the partition function is represented by the unitary matrix integral of an extended Ihara zeta function, which has a series expansion by all non-collapsing Wilson loops with their lengths as weights. The partition function of the model is expressed in two different ways according to the order of integration. A specific unitary matrix integral can be performed at any finite N thanks to this duality. We exactly evaluate the partition function of the parameter-tuned Kazakov-Migdal model on an arbitrary graph in the large N limit and show that it is expressed by the infinite product of the Ihara zeta functions of the graph.