bluuebunny/crossref_metadata_2025_split huggingface dataset:
Introducing Carborane Clusters into Crystalline Frameworks via Thiol‐Yne Click Chemistry for Energetic Materials
Authors: Pu Tian‐Li , Wang Xu‐Yang , Sun Zhi‐Bing , Dong Xi‐Yan , Wang Qian‐You , Zang Shuang‐Quan 
Published: March 2024

AbstractCrystalline frameworks represent a cutting‐edge frontier in material science, and recently, there has been a surge of interest in energetic crystalline frameworks. However, the well‐established porosity often leads to diminished output energy, necessitating a novel approach for performance enhancement. Thiol‐yne coupling, a versatile metal‐free click reaction, has been underutilized in crystalline frameworks. As a proof of concept, we herein demonstrate the potential of this approach by introducing the energy‐rich, size‐matched, and reductive 1,2‐dicarbadodecaborane‐1‐thiol (CB−SH) into an acetylene‐functionalized framework, Zn(AIm)2, via thiol‐yne click reaction. This innovative decoration strategy resulted in a remarkable 46.6 % increase in energy density, a six‐fold reduction in ignition delay time (4 ms) with red fuming nitric acid as the oxidizer, and impressive enhancement of stability. Density functional theory calculations were employed to elucidate the mechanism by which CB−SH promotes hypergolic ignition. The thiol‐yne click modification strategy presented here permits engineering of crystalline frameworks for the design of advanced energetic materials.
Enhancing shear strength in 3D printed single lap composite joints: A multi‐faceted exploration of GNP integration, print orientation, utilizing artificial neural networks, and dynamic analysis
Authors: Hiremath Vinayak S. , Reddy Mallikarjuna D. , Reddy Rajasekhara Mutra , Naveen J. , Chand R. Prem 
Published: March 2024

AbstractThe state‐of‐the‐art manufacturing process known as additive manufacturing (AM) employs components that may be processed by AM, including ceramics, polymeric materials, metallic substances, titanium, metallic substances, and composites, to produce parts with intricate designs and exact properties. Fused deposition modeling (FDM) is a rapidly growing 3D printing technique. However, most FDM systems only support polylactic acid (PLA) or acrylonitrile butadiene styrene (ABS) as a printing medium. The impact of print orientations and graphene nanoparticles upon the tensile and shear properties of PLA single‐lap joint samples created by FDM has been investigated in this work. According to experimentation, the 0° orientation has the highest load‐bearing capacity and shear strength compared to 45° and 90°. Also, addition of GNP to epoxy adhesive improved greatly, with 0.25 to 1.00 weight percentages of 20.94, 12.34, 38.98, and 31.11%, respectively. FESEM has been used to analyze the failure criteria. The free vibrational analysis confirmed that the 3DS6 sample had the highest natural frequency (598.7 Hz) compared to all other samples. The artificial neural network (ANN) approach accurately predicted the failure load. The overall =0.8471 achieved is below the permissible margin of error, indicating that both the outcomes are reliable and in satisfactory agreement.
Preparation of transparent electrospun nanofibrous membrane from long‐persistent phosphor‐reinforced polymer for security authentication
Authors: Al‐Senani Ghadah M. , Al‐Qahtani Salhah D. 
Published: March 2024

AbstractPhotochromic inks have been a tempting authentication method to make commercial items more resistant to counterfeiting. However, recent studies have shown that photochromic inks have major drawbacks, such as expensiveness and low durability. Herein, we report the development of new photochromic nanofibers for cutting‐edge anti‐counterfeiting uses. Lanthanide‐doped strontium aluminate nanoparticles (LSAN) were synthesized and immobilized onto electrospun polyurethane nanofibers (PUNF). Anti‐counterfeiting materials encapsulated with inorganic photochromic agent can guarantee photostability and durability. LSAN function as an efficient inorganic photochromic agent whereas PUNF function as a hosting matrix. Both of photostability and reversibility of the prepared UV‐induced photochromic LSAN@PUNF were found to be rather high. Applying varying ratios of LSAN resulted in the development of polyurethane nanofibers with distinct emission properties depending on the LSAN content. The nanofibrous films showed green emission under UV illumination, and whereas no traces were detected in visible daylight. LSAN displayed diameters of 3–6 nm, whereas LSAN@PUNF nanofibers had diameters of 150–450 nm. Transparency was indicated by an excitation peak at 347 nm, and a green color was indicated by an emission peak of 530 nm. The current approach can be presented as an efficient technology to prevent forgery of commercial products.
Nucleophilic Selenocyclization Reaction of Benzodiynes Promoted by Sodium Selenide: Synthesis of Isoselenochromenes
Authors: Maroneze Adriano , Caldeira Fabíola , Back Davi F. , Wayne Nogueira Cristina , Zeni Gilson 
Published: March 2024

AbstractWe describe here the synthesis of isoselenochromenes via a nucleophilic selenocyclization reaction of benzodiynes with sodium selenide. The central parameters that affect this cyclization reaction were studied, and the best reaction conditions were applied to different substrates to determine the scope of the method. The results indicated that isoselenochromenes were obtained in higher yields when the reactions were performed by the addition of NaBH4 (3 equiv), at room temperature, under nitrogen atmosphere, to a solution of elemental selenium (2 equiv) in dimethylformamide (2 mL). After 1 h, a benzodiynes (0.25 mmol) solution in EtOH (3 mL) was added at room temperature. The reaction was stirred at 75 °C until the starting material was consumed. The best conditions were applied to benzodiynes having electron‐rich, electron poor aromatic rings, and alkyl groups directly bonded to the alkynes. The same reaction condition was extended to isothiochromene derivatives but failed to prepare isotelurochromenes. The isoselenochromenes were easily transformed into three new classes of organoselenium compounds using classical methods available in the literature. We also conducted several control experiments to propose a reaction mechanism.
Amino–Functionalized Multi–walled Carbon Nanotube/SPEEK Hybrid Proton Exchange Membrane for Iron–chromium Redox Flow Battery**
Authors: Bai Enrui , Sun Chuanyu , Zhu Haotian , Liu Zhihai , Xu Chongyang , Xie Xiaoyin , Wu Sheng 
Published: March 2024

AbstractIn the field of iron–chromium redox flow battery (ICRFB), the optimal doping ratio of the amino–functionalized multi–walled carbon nanotube (MWCNT−NH2) blended with SPEEK as hybrid proton exchange membrane (PEM) is determined to be 2 wt % by series tests. The ICRFB single–cell containing the S/MWCNT−NH2−2 PEM was tested and compared with the Nafion 212 and original SPEEK PEMs. It is worth noting that the single–cell containing S/MWCNT−NH2–2 exhibits significantly higher coulombic efficiency (CE : 96.06 %) and energy efficiency (EE : 88.68 %) under 40 mA cm−2 than that of the Nafion 212 (EE : 82.83 %, CE : 88.9 %). Differing from the original SPEEK PEM, it also exhibits higher EE (82.04 %) than the Nafion 212 (81.09 %) at 100 mA cm−2. During the self–discharge test, the lower permeability of iron/chromium ions through S/MWCNT−NH2–2 PEM also allows for a longer self–discharge time than the other two single–cells. Additionally, the single–cell containing S/MWCNT−NH2–2 showed a smaller decay range of EE (from 82.67 % to 77.36 %) and more discharge capacity retention (48 %) than that of the Nafion 212 (EE : from 82.64 % to 75.01 %, discharge capacity retention: 18 %) after 100 cycles, which suggests that the hybrid SPEEK PEM with optimal content of MWCNT−NH2 has a great potential to replace Nafion PEMs in the large‐scale commercialization of ICRFB.
Environmentally benign first derivative synchronous spectrofluorimetry for the analysis of two binary mixtures containing duloxetine with avanafil or tadalafil in spiked plasma samples
Authors: Abd‐AlGhafar Walaa Nabil , Abo Shabana Rasha , El‐Shaheny Rania , Tolba Manar M. 
Published: March 2024

AbstractAntidepressants can cause sexual dysfunction side effects, necessitating the co‐administration of phosphodiesterase type 5 inhibitors. The simultaneous determination of these drugs in biological fluids is critical for therapeutic drug monitoring. For the first time, two binary mixtures containing duloxetine with either avanafil or tadalafil were estimated utilizing simple green spectrofluorimetric methods without the need for a previous separation step. The study was based on first derivative synchronous spectrofluorimetry in ethanol using a change in wavelength difference (∆λ) of 20 and 25 nm for the first and second combinations, respectively. Duloxetine and avanafil were estimated at 297.7 and 331 nm in their binary mixture, while duloxetine and tadalafil were determined at 290.3 and 297.7 nm, respectively. The linearity was achieved over the ranges of 0.1–1.5 μg mL−1for both duloxetine and avanafil and 0.01–0.40 μg mL−1for tadalafil, with limits of detection of 0.013, 0.022, and 0.004 μg mL−1for duloxetine, avanafil, and tadalafil, respectively. Successful application of the developed approaches was accomplished for the estimation of the two mixtures in dosage forms as well as human plasma with excellent percentage recoveries (96–103.75% in plasma), which supports their suitability for use in quality control laboratories and pharmacokinetic studies. Moreover, the adopted approaches' greenness was evidenced by applying three tools.
Naphthalimide‐based fluorescent probe for Hg2+ detection and imaging in living cells and zebrafish
Authors: Wang Shanshan , Chen Xin , Yu Shihua , Liu Zhigang , Fu Jing , Zeng Xiaodan 
Published: March 2024

AbstractA simple naphthalimide‐based fluorescent probe was designed and synthesized for the determination of mercury ion (Hg2+). The probe showed a noticeable fluorescence quenching response for Hg2+. When added with Hg2+, the fluorescence intensity of the probe at 560 nm was remarkably decreased with the color changed from yellow to colorless under ultraviolet (UV) light. The probe had a notable selectivity and sensitivity for Hg2+ and displayed an excellent sensing performance when detecting Hg2+ at low concentration (19.5 nM). The binding phenomenon between the probe and Hg2+ was identified by Job's method and high‐resolution mass spectrometry (HRMS). Moreover, the probe was not only utilized to identify Hg2+ in real samples with satisfactory results (92.00%–110.00%) but also was successfully used for bioimaging in cells and zebrafish. The recognition mechanism has been verified by transmission electron microscopy (TEM) for the first time. All the results showed that the probe could be used as a potent useful tool for detection of Hg2+.
Highly selective detection of deoxyribonucleic acid in living cells using RecA‐green fluorescent protein‐single‐stranded deoxyribonucleic acid filament fluorescence resonance energy transfer probe
Authors: Wang Chunlei , Zhang Yuanfu , Gong Wenyue , Wang Shuhao 
Published: March 2024

AbstractA fluorescence resonance energy transfer (FRET) method was developed for double‐stranded deoxyribonucleic acid (dsDNA) detection in living cells using the RecA‐GFP (green fluorescent protein) fusion protein filament. In brief, the thiol‐modified single‐stranded DNA (ssDNA) was attached to gold nanoparticles (AuNPs); on the contrary, the prepared RecA‐GFP fusion protein interacted with ssDNA. Due to the FRET between AuNPs and RecA‐GFP, fluorescence of RecA‐GFP fusion protein was quenched. In the presence of homologous dsDNA, homologous recombination occurred to release RecA‐GFP fusion protein. Thus, the fluorescence of RecA‐GFP was recovered. The dsDNA concentration was detected using fluorescence intensity of RecA‐GFP. Under optimal conditions, this method could detect dsDNA activity as low as 0.015 optical density (OD) Escherichia coli cells, with a wide linear range from 0.05 to 0.9 OD cells, and the regression equation was ΔF = 342.7c + 78.9, with a linear relationship coefficient of 0.9920. Therefore, it provided a promising approach for the selective detection of dsDNA in living cells for early clinical diagnosis of genetic diseases.
Unrevealing the Nitrogen Elusive Chirality of 3‐Sulfanyl and 3‐Sulfinyl N‐Tosyl Isoindolinones by ECD Spectra: An Experimental and Theoretical Investigation
Authors: Palombi Laura , Monti Marta , Scarel Erica , Morlacci Valerio , Stener Mauro , Aschi Massimiliano 
Published: March 2024

AbstractThe nitrogen–hybridization/pyramidalization of two solvated N‐tosylisoindolinone derivatives having chiral residues in adjacent (I) or adjacent and distal (II) position has been investigated by a theoretical‐computational procedure based on Molecular Dynamics simulations and Quantum–Chemical calculations. After validation of our methodology in providing a reliable repertory of conformations by modeling the electronic circular dichroism (EDC) spectra, the electronic features associated with N‐pyramidalization were further characterized through Natural Bond Order (NBO) analysis. Comparing against the N‐geometry observed in crystal structures as a reference, our findings reveal that the presence of neighbouring chiral centers induces a more pronounced N‐pyramidalization in solution than in the solid state, both in I and II. Furthermore, NBO analysis confirms that the N‐lactam mostly retains the sp2 character but exhibits slight configurational distortion (ξI=13°; ξII=21°), which significantly influences the chiroptical activities observed in ECD spectra of I and II. This substantiates the N‐lactams as configurationally stable chiral centers.
Synthesis, Reactivity, and Complexation with Fe(0) of a Tight‐bite Bis(N‐heterocyclic silylene)
Authors: Hendi Zohreh , Pandey Madhusudan K. , Rachuy Katharina , Singh Mukesh K. , Herbst‐Irmer Regine , Stalke Dietmar , Roesky Herbert W. 
Published: March 2024

AbstractThe synthesis, reactivity, and complexation with Fe(0) precursor of a tight‐bite bis(N‐heterocyclic silylene) (bis(NHSi)) ligand 1 are reported. The reaction of 1 with p‐toluidine led to the activation of both N−H bonds across Si(II) atoms to afford a four‐membered heterocyclic cyclodisilazane 2, with hydride substituents attached to five‐coordinate Si atoms. A 1 : 2 reaction of 1 with Fe(CO)5 led to an intriguing dinuclear complex 3 featuring a five‐membered (N−Si−Fe−Fe−Si) ring with a Fe−Fe bond distance of 2.6892(13) Å. All compounds (1‐3) were thoroughly characterized by various spectroscopic methods and X‐ray diffraction studies conclusively established their molecular structures. DFT calculations were carried out to shed light on bonding and energetic aspects in 1–3.
Fault‐tolerance approaches for distributed and cloud computing environments: A systematic review, taxonomy and future directions
Authors: Kirti Medha , Maurya Ashish Kumar , Yadav Rama Shankar 
Published: March 2024

AbstractFault tolerance is crucial in ensuring smooth working of distributed and cloud computing. It is challenging to implement because of the constantly changing infrastructure and complex configurations in distributed and cloud computing. Implementation of various fault tolerance methods require domain‐specific knowledge as well as in‐depth understanding of the existing techniques and approaches. Recent surveys on fault tolerance in cloud and distributed environments exist, but they have limitations. This article systematically reviews fault tolerance approaches in distributed and cloud computing and discusses their taxonomy. Based on the taxonomy provided, fault‐tolerance approaches are divided into four types, that is, reactive approaches, proactive approaches, adaptive approaches, and hybrid approaches. Reactive approaches provide a preventive measure after the occurrence of faults in the system. Proactive approaches prevent the system or minimize failure effects by predicting in advance. The adaptive approaches predict, learn, and adapt the changes to deal with new faults in the system. The hybrid approaches combine reactive, proactive, and adaptive approaches. The objective of this article is to give a better understanding of handling faults using suitable approaches and further compare them on various parameters. The paper also presents a promising research direction based on the challenges and issues in multiple approaches.
Stacked ensemble modeling for improved tuberculosis treatment outcome prediction in pediatric cases
Authors: Yilmaz Yildiran 
Published: March 2024

SummaryThe promising results of ML (machine learning) methods in various disciplines have led to the frequent use of these methods in health fields such as disease diagnosis, personalized medicine, medical image‐based diagnosis, and predicting the number of deaths and cases in a pandemic. However, a neglected area in the field of healthcare is the lack of study with ML to predict treatment outcomes for tuberculosis (TB) patients, particularly children experiencing failed treatment. This need has become more apparent as the coronavirus pandemic has reversed the gains of health institutions with TB disease, especially in children. Therefore, this article conducted a study using the stacked ensemble ML method to early predict the risk for children experiencing a failed treatment outcome of TB. To fulfill this need and determine the most appropriate technique, a two‐stage methodology was followed in this work. First, predictions were obtained by combining the information gain feature selection (IGFS) approach with a variety of single‐based ML algorithms, including logistic regression (LR), deep belief neural networks (DBN), random forest (RF), and decision tree (DT). Second, the proposed method, which includes a stacked ensemble ML technique, was used. The latter model uses LR as a meta‐learner and the aforementioned single‐based ML algorithms (DBN, LR, RF, and DT). The performance results of ML models used in the two stages were compared, and the proposed model which is the combination of the stack‐based ensemble learning model and the IGFS technique provided better ROC curves, accuracy, precision, and recall results.
Understanding the Formation and Growth of New Atmospheric Particles at the Molecular Level through Laboratory Molecular Beam Experiments
Authors: Wang Yadong , Zhan Shiyu , Hu Yongjun , Chen Xi , Yin Shi 
Published: March 2024

AbstractAtmospheric new particle formation (NPF), which exerts comprehensive implications for climate, air quality and human health, has received extensive attention. From molecule to cluster is the initial and most important stage of the nucleation process of atmospheric new particles. However, due to the complexity of the nucleation process and limitations of experimental characterization techniques, there is still a great uncertainty in understanding the nucleation mechanism at the molecular level. Laboratory‐based molecular beam methods can experimentally implement the generation and growth of typical atmospheric gas‐phase nucleation precursors to nanoscale clusters, characterize the key physical and chemical properties of clusters such as structure and composition, and obtain a series of their physicochemical parameters, including association rate coefficients, electron binding energy, pickup cross section and pickup probability and so on. These parameters can quantitatively illustrate the physicochemical properties of the cluster, and evaluate the effect of different gas phase nucleation precursors on the formation and growth of atmospheric new particles. We review the present literatures on atmospheric cluster formation and reaction employing the experimental method of laboratory molecular beam. The experimental apparatuses were classified and summarized from three aspects of cluster generation, growth and detection processes. Focus of this review is on the properties of nucleation clusters involving different precursor molecules of water, sulfuric acid, nitric acid and NxOy, respectively. We hope this review will provide a deep insight for effects of cluster physicochemical properties on nucleation, and reveal the formation and growth mechanism of atmospheric new particle at the molecular level.
Electron Structure Tuned Oxygen Vacancy‐Rich AuPd/CeO2 for Enhancing 5‐Hydroxymethylfurfural Oxidation
Authors: Wei Yanan , Pan Jianming , Yan Xu , Mao Yanli , Zhang Yunlei 
Published: March 2024

AbstractThe design of high activity catalyst for the efficiently conversion of 5‐hydroxymethylfurfural (HMF) to 2,5‐furandicarboxylic acid (FDCA) gains great interest. The rationally tailoring of electronic structure directly affects the interaction between catalysts and organic substrates, especially molecular oxygen as the oxidant. This work, the bimetallic catalysts AuPd/CeO2 were prepared by the combining method of chemical reduction and photo‐deposition, effectively concerting charge between Au and Pd and forming the electron‐rich state of Au. The increasing of oxygen vacancy concentration of CeO2 by acidic treatment can facilitate the adsorption of HMF for catalysts and enhance the yield of FDCA (99.0 %). Moreover, a series of experiment results combining with density functional theory calculation illustrated that the oxidation performance of catalyst in HMF conversion was strongly related to the electronic state of interfacial Au−Pd−CeO2. Furthermore, the electron‐rich state sites strengthen the adsorption and activation of molecular oxygen, greatly promoting the elimination of β‐hydride for the selective oxidation of 5‐hydroxymethyl‐2‐furancarboxylic acid (HMFCA) to FDCA, accompanied with an outgoing FDCA formation rate of 13.21 mmol ⋅ g−1 ⋅ min−1 at 80 °C. The perception exhibited in this research could be benefit to understanding the effects of electronic state for interfacial sites and designing excellent catalysts for the oxidation of HMF.
Utilizing signal flow graph on multiple feedback amplifiers of NMC and DACFC with emphasis on design space exploration and conversion
Authors: Ghashghai Masume , Ghaznavi‐Ghoushchi Mohammad Bagher 
Published: March 2024

SummaryOver a long time, different methods of frequency compensation of multistage amplifiers have been exploited for improvement in the behavior of stabilizing. In the present paper, the step‐by‐step conversion process of the dual active capacitive feedback compensation (DACFC) three‐stage amplifier into the nested Miller compensation (NMC) three‐stage amplifier is presented by a systematic approach and signal flow graphs (SFGs) based on the graph theory rules in graph domain. Also, according to graph rules, the conversion of the multiple feedback amplifier NMC into the multiple feedback amplifier DACFC is investigated in detail in the graph domain. During the conversion process, the difference in the gain‐bandwidth product (GBW) in the two mentioned case study's amplifiers is examined in terms of the graph at the system level. The elimination of two branches in one step of the conversion process of the SFG of the NMC into the SFG of the DACFC leads to a significant improvement in the behavior of GBW. This paper also conducts verification of the design of conventional NMC and DACFC amplifier circuits in HSPICE using 0.35‐μm CMOS technology and compares the circuit simulation results to SFG simulation results. In order to show the correctness of the idea, they are redesigned in HSPICE using 0.18‐μm CMOS technology, and appropriate results are obtained.