bluuebunny/crossref_metadata_2025_split huggingface dataset:
BAr2‐Bridged Azafulvene Dimers with Tunable Energy Levels for Photostable Near‐Infrared Dyes
Authors: Tan Tiancheng , Nakamura Tomoya , Murdey Richard , Hu Shuaifeng , Truong Minh Anh , Wakamiya Atsushi 
Published: April 2023

AbstractOrganic dyes with strong absorption in the near‐infrared (NIR) region are potentially useful in medical applications, such as tumor imaging and photothermal therapy. In this work, new NIR dyes combining BAr2‐bridged azafulvene dimer acceptors with diarylaminothienyl donors in a donor–acceptor–donor configuration were synthesized. Surprisingly, it was found that in these molecules the BAr2‐bridged azafulvene acceptor adopts a 5‐membered, rather than 6‐membered ring structure. The influence of the aryl substituents on the HOMO and LUMO energy levels of the dye compounds was assessed from electrochemical and optical measurements. Strong electron‐withdrawing fluorinated substituents (Ar=C6F5, 3,5‐(CF3)2C6H3) lowered the HOMO energy while preserving the small HOMO–LUMO energy gap, resulting in promising NIR dye molecules that combine strong absorption bands centered around 900 nm with good photostability.
Real‐Time Optimization Using Machine Learning Models Applied to the 4,4′‐Diphenylmethane Diisocyanate Production Process
Authors: Ehlhardt Jens , Ahmad Afaq , Wolf Inga , Engell Sebastian 
Published: April 2023

AbstractIn this work, the optimal time‐varying allocation of steam in a large‐scale industrial isocyanate production process is addressed. This is a problem that falls into the category of real‐time optimization (RTO). The application of RTO in practice faces two problems: First the available rigorous process models may not be suitable for use in real‐time connected to the process. Second, there is always a mismatch between the predictions of the model and the behavior of the real plant. We address the first problem by training a neural net model as a surrogate to data generated by a rigorous simulation model so that the model is simple to implement and short execution times result. The second problem is tackled by adapting the optimization problem based on measured data such that convergence to the optimal operating conditions for the real plant is achieved.
Numerical simulations and validation of gas–solid flows in a fluidized‐bed roaster based on the CFD‐DPM model
Authors: Ma Xue‐Yi , Wang De‐Xi , Liu Bo , Dong Hui , Zhao Liang 
Published: April 2023

AbstractIn view of the complex gas–solid flow characteristics in a fluidized‐bed roaster, the discrete phase model (DPM) provided by ANSYS software was used to numerically analyze the model using a coupled algorithm. The asymmetric flow phenomenon in the transition section at the top of the furnace was found to be unfavourable to the gas–solid flow, and an inverted U‐shaped furnace structure was proposed to optimize the transition section at the top of the furnace. A large cold experimental setup was built to verify the model. The results showed that the air velocity is mainly in the axial upward direction; under the action of the gas, the solid particles and the air velocity are basically in the same direction. The main furnace and subfurnace connection section changes the movement of the gas–solid mixture, and its unreasonable structure leads to the asymmetric flow phenomenon of the gas–solid fluid at the top of the furnace. Compared with the previous furnace structure, the uniformity of gas–solid flow in the optimized ‘inverted U‐shaped’ structure has been significantly improved. The cold experimental results are in good agreement with the numerical simulation results, which verifies the accuracy of the proposed model.
Modelling of polymerization kinetics and molar mass development in the nitroxide‐mediated polymerization (NMP) of styrene in supercritical carbon dioxide using the PC‐SAFT equation of state
Authors: López‐Domínguez Porfirio , Ríos‐López Marlene , Rivera‐Peláez Jesús Eduardo , Barragán‐Aroche José Fernando , Vivaldo‐Lima Eduardo 
Published: April 2023

AbstractA mathematical model for polymerization kinetics and molar mass development in the nitroxide‐mediated polymerization (NMP) of vinyl monomers in supercritical carbon dioxide (scCO2) has been developed. The method of moments is used for molar mass development. The perturbed‐chain statistical associating fluid theory (PC‐SAFT) equation of state is used to estimate the number of stable phases present at equilibrium in the reaction mixture, critical number average chain length at which polymer particles are formed, and monomer concentration in each phase. Pure and binary PC‐SAFT interaction parameters are estimated from liquid–liquid equilibrium (LLE) and liquid–vapour equilibrium (LVE) experimental data at 60 to 129°C. The effect of pressure on monomer conversion and molar mass development in the polymerization of styrene (Sty) using benzoyl peroxide (BPO) and 2,2,6,6‐Tetramethylpiperidinyl‐1‐oxyl (TEMPO) at 120°C and 300–500 bar is studied. It was observed that increasing pressure increases polymerization rate without significantly affecting molar mass development.
Experimental estimation of the settling velocity and drag coefficient of the hollow cylindrical particles settling in non‐Newtonian fluids in an annular channel
Authors: Mohammad Hussain , Munshi Basudeb 
Published: April 2023

AbstractThe drag coefficient data of particles settling in an annular channel is very much essential for designing different solid–fluid handling equipment, such as the fluidized bed. Experimental settling velocity, wall factor, and drag coefficient data of the hollow‐cylinder particle are presented. Carboxymethyl cellulose solution has been used as the working fluid with a flow index of 0.64 ≤ n ≤ 0.91 and a consistency index of 0.31 ≤ K ≤ 1.81. The experimental results covered a wide diameter ratio range (0.14 ≤ deq/L ≤ 0.46), hollow cylinder inner to outer diameter ratio (0.2 ≤ di/do ≤0.8), and Reynolds number (0.05 ≤ Re ≤ 51 and 0.09 ≤ Re∞ ≤ 55). deq, di, and do are the equivalent inner and outer diameters of the particle, L is the annular gap, and Re and Re∞ are the Reynolds numbers in the presence and absence of the wall effect, respectively. The wall factor decreased, and the drag coefficient increased with deq/L and di/do ratios. The above parameters declined with the Reynolds number. The hollow cylinder experienced a lesser wall effect than the spherical particles settling in a non‐annular channel. In some cases, the wall factor of the hollow cylinder is found to be equal to the spherical particles settling in an annular channel. The developed correlations have successfully predicted the drag coefficients of the hollow cylinder.
Electrochemical Energy Storage in Nitrogen/Metal‐doped Carbon Aerogels Derived from Polyurea‐crosslinked Alginate Aerogels
Authors: Samartzis Nikolaos , Athanasiou Michail , Raptopoulos Grigorios , Paraskevopoulou Patrina , Ioannides Theophilos 
Published: April 2023

AbstractPorous carbons obtained from pyrolysis of biomass have been proved to be a great choice for energy storage applications, owing to the endless supply of precursors ‐ hence low cost, and of course due to the significant advantages of carbon aerogels such as high specific surface area, good conductivity, and light weight. Most reports on energy storage devices that use carbon aerogels either employ energy intensive processes, such as freeze‐drying, or rely on activation protocols. Therefore, it is significant to establish cost‐effective and eco‐friendly protocols, which will boost the competitiveness of such materials. Herein, we present a thorough electrochemical characterization, and we demonstrate the performance of some nitrogen/metal co‐doped alginate‐derived carbon aerogels in aqueous supercapacitors. Those carbon aerogels were synthesized by pyrolysis of polyurea‐crosslinked alginate aerogels and exhibited excellent energy/power density as well as cycling stability, in comparison to analogous materials reported in the literature.
Enzyme‐Free Nucleic Acid Circuits for Fold‐Change Detection
Authors: Wang Likun , Zhao Jiayan , Xiong Xiewei , Li Li , Zhu Tong , Pei Hao 
Published: April 2023

AbstractFold‐change detection is widespread in sensory systems of various organisms. Dynamic DNA nanotechnology provides an important toolbox for reproducing structures and responses of cellular circuits. In this work, we construct an enzyme‐free nucleic acid circuit based on the incoherent feed‐forward loop using toehold‐mediated DNA strand displacement reactions and explore its dynamic behaviors. The mathematical model based on ordinary differential equations is used to evaluate the parameter regime required for fold‐change detection. After selecting appropriate parameters, the constructed synthetic circuit exhibits approximate fold‐change detection for multiple rounds of inputs with different initial concentrations. This work is anticipated to shed new light on the design of DNA dynamic circuits in the enzyme‐free environment.
An Aggregation‐Induced Emission‐Based Fluorescence Turn‐On Probe for Efficient Detection of HS− in Water, Wine, and Living Cells
Authors: Meng Yanan , Yao Xinya , Zhong Keli , Li Yang , Tang Lijun 
Published: April 2023

AbstractHydrogen sulfide (H2S), as one of the important endogenous biological regulators, plays a critical role in mediating a wide range of physiological processes. The development of rapid, sensitive, and reliable detection techniques for H2S would be highly appealing. In this paper, a new type of AIE‐based fluorescence turn‐on probe TPA‐M for the detection of H2S has been constructed, involved the rapid release of AIE‐based fluorophore TPA‐CHO with a remarkable fluorescence turn‐on phenomenon in THF/H2O (2/8, v/v, HEPES=20 μM, pH=7.3) medium, exhibiting the attractive advantages such as high sensitivity with the detection limit as low as 1.92×10−3 ppm, excellent selectivity over other anion analytes and biothiols, significant anti‐interference ability and fast response time (within 10 min). What's more, the practical application evaluation indicated that the probe TPA‐M could be efficiently employed in imaging exogenously added H2S in living MCF‐7 cells and detecting H2S in actual water and wine samples.
Decarboxylative Mannich Reactions with N‐Alkyl Imines
Authors: Pinaud Marine , Vaïtilingom Leïla , Gnanalingam Gayathiri , Xavier Tania , Le Gall Erwan , Presset Marc 
Published: April 2023

AbstractThe use ofN‐alkyl imines in decarboxylative Mannich reaction with substituted malonic acids half oxyesters (SMAHOs) has been developed to afford a direct access to secondary β2,3‐aminoesters. The transformation occurs under very practical conditions (DABCO as a catalyst in bulk toluene and open to air) and can be performed with a broad range of each substrate in yields of 36 to 97 %. Importantly, the reaction was found to require the use of acidic additives in combination with the organocatalyst to limit the competitive olefination reaction.
Cover Image
Authors: Wang Lifu , Gong Enpu , Yang Zhenyuan , Guan Changqing , Zhang Yongli , Huang Wentao 
Published: April 2023

The cover image of the colonial rugose coral Fomichevella is based on the Research Article Controlling of the Late Palaeozoic glaciation on reef evolution: A case study of a late Kasimovian coral reef in southern Guizhou, South China by Lifu Wang et al., https://doi.org/10.1002/gj.4685.image
“I felt imprisoned”: A qualitative exploration of controlling behaviors in adolescent and emerging adult dating relationships
Authors: De Sousa Deziray , Paradis Alison , Fernet Mylène , Couture Stéphanie , Fortin Andréanne 
Published: April 2023

AbstractIntroductionFirst dating relationships can elicit intense emotions that youth may attempt to alleviate by using control tactics that negatively impact the quality of their relationship and their partner's well‐being. Despite the breadth of research on dating violence, studies examining control tactics in youth relationships are limited. The current qualitative study documented control tactics from the perspective of youth who are currently in dating relationships.MethodIndividual semistructured interviews were conducted with 39 participants aged 15–22 years old to gather information regarding conflict management strategies used in their dating relationships. The participants were recruited from high schools and junior colleges across the province of Quebec, Canada.ResultsDirect content analysis revealed three categories of control tactics, including, isolation, domination, and emotional manipulation. These findings highlight the importance of further examining control dynamics in adolescent and emerging adult dating relationships to improve dating violence prevention programs.ConclusionsEducational programs can help prevent control from escalating to more direct forms of violence by supporting youth in identifying unhealthy relationship dynamics and providing them with tools to either safely end the relationship or communicate their concerns with their partner.
Micro‐nano porous structured tantalum‐coated dental implants promote osteogenic activity in vitro and enhance osseointegration in vivo
Authors: Cui Jiantong , Zhang Shaoqing , Huang Meng , Mu Xiaodan , Hei Junhao , Yau Vicky , He Huixia 
Published: April 2023

AbstractDue to its excellent biocompatibility and corrosion resistance, tantalum demonstrates versatility as an implant material. However, limited studies investigated the role of tantalum coated titanium‐based dental implants. This study aimed to investigate the potential application of micro‐nano porous structured tantalum coating on the surface of titanium dental implant. In the present study, micro‐nano porous structured tantalum coating was prepared by vacuum plasma spraying (VPS) under selected optimum parameters, various characteristics of tantalum coating (Ta/Ti), including the morphology, potential, constituent, and hydrophilia, were investigated in comparison with its respective control groups, sandblasted titanium (Ti) and titanium coating (Ti/Ti). The adhesion, proliferation, and osteogenic differentiation ability of rat bone marrow mesenchymal cells (BMSCs) on different materials were assessed in vitro. Then the osseointegration capacity of Ti, Ti/Ti, Ta/Ti, and Straumann implants in canine mandible was evaluated with micro‐CT, histological sections, and energy dispersive X‐ray spectroscopy. These results demonstrated that micro‐nanostructured, uneven, and granular tantalum coating was successfully prepared on titanium substrate by VPS with pore size ranging from 50 nm to 5 μm and thickness ranging from 80 to 100 μm. Tantalum coating revealed the highest surface potential, best hydrophilia, and most protein adsorption among Ta/Ti, Ti/Ti, and Ti. Furthermore, Ta/Ti surfaces significantly promoted the adhesion, proliferation, and osteogenic differentiation of BMSCs. In vivo, Ta/Ti implants displayed positive osseointegration capability associated with increased bone mineral density and formation of new bone around implants without tantalum particles released. Together, these findings indicate that tantalum‐coated titanium dental implants may serve as a new type of dental implant.
The combined effect of Raspberry Ketone with Resveratrol against oxidative stress and steatohepatitis in rats: Pharmacokinetic and pharmacodynamic studies
Authors: Verma Saurabh , Goand Umesh K. , Rathaur Shivam , Garg Richa , Katekar Roshan , Gayen Jiaur R. 
Published: April 2023

AbstractRaspberry Ketone (RK) and Resveratrol (RSV) are natural phenolic antioxidants and anti‐inflammatory agents. However, its combined pharmacokinetic and pharmacodynamics potentials are not reported. The study aims to assess the combined effect of RK with RSV to protect rats from carbon‐tetrachloride (CCl4) induced oxidative stress and NASH. The toxicant CCl4 was employed at a concentration of 1 mL/kg as a 1:1 (v/v) mixture with olive oil twice weekly for 6 weeks to induce liver toxicity. Animal treatment was followed for 2 weeks. Silymarin was used as a standard control drug to compare the hepatoprotective effect of RK and RSV. Hepatic histology, oxidative stress, MMP, reduced glutathione (GSH), plasma levels of SGOT, SGPT, and lipid profile (total cholesterol and triglycerides) were measured. Anti‐inflammation genes (IL‐10), and fibrotic genes (TGF‐β) were also examined in liver tissue. Oral administration of combined RK with RSV (50 + 50 mg/kg for 2 weeks) showed significantly more hepatoprotection by significantly decreasing elevated plasma markers and lipid profile than alone RK and RSV (100 mg/kg daily for 2 weeks). It also significantly alleviated the hepatic lipid peroxidation, restoring the activities of GSH levels in the liver. RT‐PCR and Immunoblotting studies confirmed that significantly upregulation of anti‐inflammation genes and protein expression (MMP‐9) ameliorated the disease. Pharmacokinetic studies confirmed more synergistic stability in simulated gastric‐intestinal fluids (FaSSGF, FaSSIF) and rat liver microsomes (CYP‐450, NADPH oxidation & glucuronidation. Moreover, coadministration of drugs augmented the relative bioavailability, Vd/F (L/Kg), and MRT0‐∞(h), which leads to more efficacy. This pharmacokinetic and pharmacodynamic reveals a new adjuvant therapy for the treatment of steatohepatitis.
Chlorogenic acid protective effects on paraquat‐induced pulmonary oxidative damage and fibrosis in rats
Authors: Larki‐Harchegani Amir , Fayazbakhsh Fatemeh , Nourian Alireza , Nili‐Ahmadabadi Amir 
Published: April 2023

AbstractParaquat (PQ) is a widely used herbicide that can cause severe oxidative and fibrotic injuries in lung tissue. Due to the antioxidant and anti‐inflammatory properties of chlorogenic acid (CGA), the present study investigated its effects on PQ‐induced pulmonary toxicity. To this end, 30 male rats were randomly categorized into five groups of six. Initially, the first and third groups were treated intraperitoneally (IP) with normal saline and CGA (80 mg/kg) for 28 consecutive days, respectively. The second, fourth, and fifth groups were treated with normal saline and 20 and 80 mg/kg of CGA for 28 consecutive days, respectively, and received a single dose of PQ (IP, 20 mg/kg) on Day 7. Then, the animals were anesthetized with ketamine and xylazine, and lung tissue samples were collected for biochemical and histological examinations. The results showed that PQ significantly increased hydroxyproline (HP) and lipid peroxidation (LPO) and decreased the lung tissue antioxidant capacity. In addition, myeloperoxidase (MPO) activity increased significantly, while glutathione peroxidase (GPx), catalase (CAT), and superoxide dismutase (SOD) activity declined substantially. The administration of therapeutic doses of CGA could prevent the oxidative, fibrotic, and inflammatory effects of PQ‐induced lung toxicity, and these changes were consistent with histological observations. In conclusion, CGA may improve the antioxidant defense of lung tissue and prevent the spread of inflammation and the development of PQ‐induced fibrotic injuries by enhancing antioxidant enzymes and preventing inflammatory cell infiltration.
Toxicological evaluation of zidovudine and novel chalcogen derivatives in Drosophila melanogaster
Authors: Michelotti Paula , Gonçalves Débora F. , Duarte Tâmie , Sarturi Joelma M. , Da Silva Rafael S. , Rodrigues Oscar E. D. , Rocha João B. T. , Dalla Corte Cristiane L. 
Published: April 2023

AbstractZidovudine (AZT) is the most commonly prescribed antiviral drug for the treatment of human immunodeficiency virus (HIV) infection. However, its chronic administration causes toxic side effects limiting its use. This study aimed to evaluate the toxicity of different concentrations of AZT and novel chalcogen derivatives (7A, 7D, 7G, 7K, 7M) on locomotion, mitochondrial dysfunction, acetylcholinesterase (AChE) activity, and production of reactive oxygen species (ROS) in adult Drosophila melanogaster. Our results show that AZT and its derivative 7K at a concentration of 10 μM impaired flies' locomotor behavior. Furthermore, AZT and the derivatives 7K, 7A, and 7M induced mitochondrial dysfunction observed by a decrease in oxygen flux through mitochondrial complexes I and II. Neither of the compounds tested affected AChE activity or ROS production in flies. According to these data, AZT derivatives presented the following decreasing order of toxicity: 7K > AZT > 7G > 7A > 7M > 7D. Based on the chemical structure, it is possible to infer that the presence of the seleno‐phenyl group in 7A and 7G increases their toxicity compared to compounds 7D and 7M. In addition, compounds 7G, 7M, and 7K with three carbon atoms as spacer were more toxic than analogs containing one carbon atom (7A and 7D). Finally, the insertion of a p‐methoxyl group enhances toxicity (7K). Based on these results, excepting 7K, all other chalcogen derivatives presented lower toxicity than AZT and are potential drug candidates.
Teamwork for complex clinical situations in psychotherapy: Introduction to the issue
Authors: Montesano Adrián , Scherb Elena 
Published: April 2023

AbstractThis in‐session issue is focused on psychotherapists involved in and performing teamwork practices. Specifically, five teamwork‐based psychotherapy interventions are illustrated as solutions for complex clinical situations drawing from multiple theoretical approaches (narrative, systemic, cognitive behavioral, and integrative) and applied in different health care provision settings, ranging from psychotherapy private office to a multidisciplinary oncological service. The contributions try to cover a diversity of presenting problems: separating couples, gang involvement, schizophrenia, cancer and suicidal ideation, bipolar disorder; and formats of delivery such as couple therapy supervision, family therapy, multidisciplinary team formulation and interprofessional health psychology. Three main shared coordinates underlie the diversity of interventions: (1) Considering that psychotherapy is just a piece of a broader network of interactions and meanings generated around a given problem/solution and, thus, it is part of an ecology of ideas (ecological dimension), (2) Assuming interdependence and collaboration as the best strategies to interact with professionals and significant others involved with a given problem or solution (collaborative dimension), and (3) fostering a strengths‐based case formulation (epistemological dimension). The issue aims at enriching practitioners' toolbox willing to incorporate team‐based interventions as part of their range of professional competences.
Dropping out of an online mentoring program for girls in STEM: A longitudinal study on the dynamically changing risk for premature match closure
Authors: Uebler Claudia , Emmerdinger Kathrin J. , Ziegler Albert , Stoeger Heidrun 
Published: April 2023

AbstractPremature closure of mentoring relationships decreases positive effects of mentoring or can even lead to negative effects for mentees. Past studies retrospectively investigated mechanisms of premature match closure. However, a deeper understanding of the dynamics that lead to premature match closure is still missing. In our study, we longitudinally examined the preprogram characteristics, program adherence, as well as program communication and networking behavior of girls (N = 901, M = 13.80 years) who took part in a 1‐year online mentoring program in science, technology, engineering and mathematics (STEM), comparing girls who dropped out of the program prematurely (N = 598) with girls who were considered as non‐dropouts (N = 303). We used survival analysis methods to simultaneously analyze time‐independent characteristics and time‐dependent dynamics of mentees' communication and networking behavior. Besides mentees' interest in STEM and compliance with program specifications, a frequent and steady communication with their mentors decreased the risk for premature match closure, especially, if it focused on STEM. Mentors' mentoring experience, mentees' program‐wide networking and their networking with other mentees reduced the risk for premature match closure. Regarding the STEM focus of networking, we found competing influences, which need to be further explored in future research.