bluuebunny/crossref_metadata_2025_split huggingface dataset:
Dynamic event‐triggered model‐free adaptive control for networked control systems with random packet loss
Authors: Sun Jinggao , Lu Huiyong , Yan Huaicheng , Kou Zhicheng 
Published: September 2024

AbstractA novel dual‐channel dynamic event‐triggered model‐free adaptive control method with compensation is proposed for nonlinear networked control systems (NCSs) subjected to random packet loss. In order to tackle the issue of redundant data transmission, a dual‐channel triggering control framework is designed, where data transmission only occurs upon meeting the triggering conditions. Compared with the traditional static event‐triggered schemes with fixed triggering thresholds, the proposed method allows for dynamically adjustable triggering thresholds. This means that the number of data transmissions in the forward and feedback channels can be further reduced. In addition, considering the detrimental impact of random packet loss and output event‐triggered on the system, compensation is applied to the system's output data using the linear data model of the nonlinear system, which is directly derived from I/O data without incorporating any other mechanistic model information, thereby ensuring optimal control performance. In contrast to existing results, the proposed control strategy can enhance system performance while conserving network communication resources. The effectiveness and superiority of the proposed scheme have been validated through two simulations.
Theoretical Insight of Structural Effects on Bridge Mononitration of Tetrasubstituted p‐tert‐Butylcalix[4]Arenes
Authors: Fan Shuai , Pang Yu‐Long , Sun Fei‐Fei , Bao Xiao‐Yun , Li Guo‐Zhuang , Liu Yang‐Ping , Wang Shu‐Qing , Li Shao‐Yong 
Published: September 2024

AbstractIn order to deeply understand calix[4]arene bridge mononitration, four representative tetrasubstituted p‐tert‐butylcalix[4]arenes were selected as substrates to theoretically explore calix[4]arene structural effects. Based on our proposed mechanism, the four corresponding calix[4]arene bridge radicals were artificially constructed. Then, three different levels of density functional theory (DFT) were used to calculate their pertinent species energies in radical generations and radical spin densities. The nitration differences of these four substrates were tentatively interpreted through comparison of their reaction activation energies in radical generations and radical stability. As a result, Gibbs activation free energies in radical generations cannot rationally interpret their nitration behaviors while radical stability can, which are characterized with radical stability energies (RSEs) and center carbon spin densities (SDcs). From radical structural analysis, it can be concluded that aromatic ring inversion is remarkably beneficial to enhance calix[4]arene bridge radical stability through strengthening spin delocalization onto their connecting aromatic rings, whereas a substituent with large steric hindrance is unbeneficial due to weakening spin delocalization. The theoretical analysis of radical intrinsic structural effects on their spin delocalizations provides guidance in designing new efficient calix[4]arene‐based substrates.
Biocompatible Quince Seed Mucilage Hydrogel: A Versatile Platform for Efficient Drug Delivery of Ceftriaxone with Enhanced Adsorption Properties
Authors: Moghadam Rezvane Maleki , Hassani Zahra , Fozooni Samieh , Malekshah Rahime Eshaghi , Yoosefian Mehdi 
Published: September 2024

AbstractThe objective of this study was to explore the applicability of biocompatible quince seed mucilage hydrogel as a promising material for drug delivery systems. In this investigation, the hydrogel was synthesized through the graft copolymerization of acrylic acid and allyl polyvinyl alcohol onto quince seed mucilage in an aqueous solution under an argon atmosphere. Characterization of the synthesized hydrogel was performed using Fourier‐transform infrared spectroscopy (FTIR), field emission scanning electron microscope (FE‐SEM), and thermogravimetric analysis (TGA). Subsequently, the developed hydrogel served as a carrier for ceftriaxone antibiotic release in both distilled water and a buffer solution with a pH of 7.4. The results demonstrated an impressive encapsulation efficiency of 96.1% for ceftriaxone within the hydrogel matrix. Additionally, the adsorption properties of ceftriaxone onto the proposed hydrogel structures (I, II, and III) were theoretically investigated in the aqueous phase using Monte Carlo adsorption locator calculations in Materials Studio2017. Our findings revealed strong adsorption on structure (III) compared to structures (I and II), with respective theoretical energies of −2.836 kcal/mol, −2.840 kcal/mol, and −2.127 kcal/mol. Therefore, the proposed hydrogel structure (III) emerges as a promising candidate for drug delivery applications, emphasizing its potential as an efficient carrier system.
Mechanical, Thermal, and Sound Properties of Bamboo‐Powder‐Filled Polyurethane Composites
Authors: Yeşilyurt Ayşenur , Parın Fatma Nur , Uysal Naci 
Published: September 2024

AbstractBamboo, which is called “green gold” because of its sustainability characteristics, has many wonderful properties that make it environmentally friendly. In this study, polyurethane (PU) composites used in the automotive industry were produced by adding different amounts of bamboo powders (1, 2.5, 5, 7.5, 10 and 15%, w/v) to PU foams. In this regard, density, light and stereomicroscopic analysis, thermal conductivity, spectroscopic analysis, and mechanical (compression) test have been performed. Further, sound absorption analysis and contact angle analysis have been carried out. Optical and stereomicroscopes showed average pore sizes with range of 258–482 µm. As the bamboo powder increased, the contact angle values decreased from 129 ° to 88 °. Compression force deflection values of the samples declined from 1850 to 360 g/cm2. Similar to the mechanical properties, the thermal conductivities of the PU foams decreased. However, in regards to FT‐IR, no chemical reactions were observed between PU matrix and bamboo powder. The sound absorption test results showed that bamboo powder filled PU foams are sound absorption materials and that rigid PU foam with 2.5% (w/v) (PU‐2.5) bamboo powder sample had better sound absorption properties than the bamboo‐powder‐unfilled rigid PU foam (PU‐0), with an average sound absorption coefficient value of 0.86 at 6300 Hz and 0.71 in the range of 1600–6300 Hz.
Catalyst Free Synthesis of 4‐Aryl/Alkylamino‐1,2‐Naphthoquinones: Applications in Fluorescence Microscopy
Authors: Nagar Bhawana , Agrawal Tanya , Rakshit Tatini , Bijayi Dhar Basab 
Published: September 2024

AbstractAn efficient one‐step reagent‐free synthesis of 4‐Aryl/alkylamino‐1,2‐naphthoquinones in water and iPrOH (1 : 1) mixture was carried out at room temperature (RT) using 4‐amino‐3‐hydroxynaphthalene‐1‐sulfonic acid and various primary and secondary aryl and alkyl amines. The reaction did not proceed in the absence of air or oxygen. In all cases, good yields (isolated yield: ≥65 %) were observed. The compounds exhibited fluorescence emission bands (400–470 nm) in the visible region upon excitation at their respective λmax values (330–350 nm). We evaluated in vitro cytotoxicity of some of the derivatives against two human breast cancer cell lines (MCF‐7, and MDA‐MB‐231) using the WST‐1 assay. The naphthoquinone derivatives did not show any cytotoxic effects at concentration levels relevant to cellular fluorescence imaging. The imaging experiments revealed that a few of the derivatives hold the potential to be used as cellular fluorescent imaging probes.
Development of Potential Electrocatalyst: Highly Multiporous WO3–rGO Nanocomposites for Enhancing Electrocatalytic Oxygen Evolution Reactions
Authors: Mondal Aniruddha , Srivastava Prarthana , Singh Anand Prakash , Fatehmulla Amanullah , Mandari Kotesh Kumar 
Published: September 2024

AbstractThe development of sustainable energy technologies, such as fuel cells and metal–air batteries, necessitates the use of a highly efficient electrocatalyst for the oxygen evolution process. The fabrication of WO3–rGO nanocomposites results in the formation of a multiporous nanostructure. The catalytic activity of highly multiporous WO3–rGO nanocomposites containing multiporous nanostructures is shown to be significant. The catalyst has the potential to facilitate highly reactive anodic oxygen reactions, hence augmenting the synergistic impact of interfacial charge transfer and the porous structure of WO3–rGO nanocomposites. The findings of this work indicate that the use of WO3–rGO nanocomposites as electrocatalysts exhibits a considerable overpotential value of 350 mV, a Tafel slope of 67 mV dec−1, good stability, roughness factor, and turnover frequency for the process of oxygen evolution in real‐world scenarios.
Synthesis, Characterization, Spectroscopic, and Electrochemical Investigation of Inclusion Complex of Ethyl Cinnamate with γ‐Cyclodextrin for Antibacterial Studies
Authors: Vellaisamy Kannan , Shanmugasundram Esakkimuthu , Ganesan Vigneshkumar , Senguttuvan Saivaraj , Thambusamy Stalin 
Published: September 2024

AbstractWe synthesized cinnamic acid derivatives of ethyl cinnamate (EC) and analyzed the resulting products using 1H‐NMR and FTIR spectroscopy. The formation of the confirmed EC and γ‐Cyclodextrin inclusion complex is investigated through UV–vis and fluorescence spectroscopy. Cyclic voltammetry techniques are employed to analyze the formation of the inclusion complex. By using Job's plot, the stoichiometric ratio of the inclusion complex is found to be 1:1, and the binding constant (K) is calculated through the Benesi‐Hildebrand plot. Furthermore, we calculated the thermodynamic parameters (ΔG) using the Gibbs‐Helmholtz free energy equation, indicating that the formation of this inclusion complex is spontaneous. The molecular interaction between EC and the hydrophobic cavity of γ‐CD is characterized using 2D NMR (ROESY), revealing their specific interactions. Research highlights the need for antibacterial studies due to the rise of new infectious diseases. Specifically, the study investigates the antibacterial activity of inclusion complexes compared to the guest molecule alone.
DFT/TDDFT Investigation of the Effect of Electron Acceptor Groups on Photovoltaic Performance Using Phenothiazine‐Based D‐Ai‐π‐A Dyes for DSSC Applications
Authors: Sekkat Yassir , Fitri Asmae , Britel Omar , Benjelloun Adil Touimi , Mcharfi Mohammed , Benzakour Mohammed 
Published: September 2024

AbstractThis review focuses mostly on organic dye‐sensitized solar cells, as they are an attractive, environmentally friendly alternative to traditional silicon solar cells for the production of renewable energy at a lower cost. The dye chromophore is recognized as the central component of the DSSC device. To improve the electrochemical, photovoltaic, and absorption properties of organic sensitizing dyes, we have designed a series of eight new dyes Pi (i = 1.8) based on the DPA‐2 architecture (the reference molecule). We have investigated the effects of internal absorption of different acceptor groups in D‐Ai‐π‐A before and after binding to the TiO2 cluster surface on the ability to inject electrons into the surface. The benzophenothiazine is the D donor, the π‐spacer is furan, and the A acceptor is cycnoacrylic acid. We are using time‐dependent density functional theory (TD‐DFT), and density functional theory (DFT) in our quantum calculations. It is theoretically possible to predict suitable candidates for the DSSC device and identify correlations between their structure and properties by using DFT and TD‐DFT simulations to thoroughly study in detail electronic structures, natural binding orbital (NBO), analysis of UV‐visible absorption spectra, parameters influencing short‐circuit current density (JSC), open‐circuit voltage (VOC), and intramolecular charge transfer (ICT). Additionally, the relationship between optoelectronic properties and molecular structure was investigated, and the effect of auxiliary acceptor groups (Ai) on the primary photovoltaic properties of the reference molecule DPA‐2. The results show that by changing the internal acceptor to DPA‐2 could create a more coplanar and rigid structure. This would cause the energy gap (Eg) for each of the dyes created to significantly shrink, reducing it from 2.29 to 1.38 eV. The absorption spectra's λmax for each dye would also change color, this was because the acceptor moiety Ai of the phenothiazine moiety changed when it came to DPA‐2 (not including compounds P1 and P4). In contrast, P6 and P7 dyes demonstrate an absorption range beyond 500 nm, implying a more efficient utilization of sunlight in the visible spectrum compared to other dyes. Furthermore, all organic dyes show a robust LHE performance (0.919 to 0.993), correlating with the lowest ΔGreg values (0.097 to 0.356) and the most negative ΔGinject values (−2.067 to −1.121). The power conversion efficiency of PCE and JSC could increase according to these results. Therefore, theoretical research into adding a second internal acceptor group to the D‐Ai‐π‐A structure should produce new methods for improving solar energy output.
Arsenic Adsorption in Subunits of Metal‐Organic Frameworks—A DFT Approach to Assist Water Treatment
Authors: de Oliveira Aline , Leite Heitor Gonçalves , Parreiras Vívian Assis , Silva Juliana Cecília de Mendonça 
Published: September 2024

AbstractThe removal of arsenic compounds from water is classified as an urgent concern by the World Health Organization, since many of these species are hazardous to human health. However, the conventional water treatments are not able to extract them, which makes the development of new methodologies of arsenic removal noteworthy. The application of metal‐organic frameworks (MOFs) as adsorbents to attend this purpose is very promising, because these materials can be intelligently built for the desired application. In this work, the performance of common subunits usually found in MOFs were individually evaluated for the adsorption of some arsenic species through computer simulations based on density functional theory (DFT). Thus, important information at molecular level was obtained, which can assist the design of an optimized adsorbent. Three factors were identified to strengthen the adsorption: ionic coordinate bond, hydrogen bonds, and cycle formation. Furthermore, the evaluated subunits showed to be proper for the removal of HAsO2, once the change in the Gibbs free energy was up to −30.8 kcal mol−1. The comparison with possible coexistent species showed that Cl−, , and
can interfere with adsorptive process depending on the MOF composition and on the arsenic species to be removed from water.
Computational Analysis of Phase I Metabolism in Clinically Studied Flavoalkaloids: Molecular Docking, MMGBSA Binding Energy Calculations, and Molecular Dynamics Simulations
Authors: Kallurkar Kailas V. , Thakur Shikha , Jadhav Hemant R. , Bharate Sandip B. 
Published: September 2024

AbstractFlavoalkaloids, a potent class of cyclin‐dependent kinase inhibitors, have undergone extensive clinical trials across various cancer types. Among them, flavopiridol, riviciclib, and voruciclib are the most advanced candidates. These molecules are lipophilic and possess functional groups conducive to both phase I and phase II metabolism in the liver. This study employs in‐silico methods to identify the potential cytochrome P450‐mediated sites of phase I metabolism (SOM) in these compounds. According to two web‐server‐based predictions, the N‐methyl group was identified as the primary SOM in these compounds, showing the highest probability score for involvement of CYP3A4. Docking studies conducted using both Glide and the induced‐fit method further confirmed N‐demethylation as a significant metabolic pathway predominantly catalyzed by CYP3A4. The distance between the N‐methyl group of the docked ligands and the iron atom of the heme ranged from 3 to 7 Å, with flavopiridol's N‐methyl group positioned closest to the heme iron at 3.16 Å. The 100 ns molecular dynamic simulations additionally validated the stability of the interaction between flavoalkaloids and the heme Fe. Similarly, the docking‐based SOM predictions matched the experimental SOM for other approved drugs. Thus, employing docking‐based SOM predictions holds potential for enhancing lead optimization efforts in future medicinal chemistry research.
An Assessment of the Properties of Green Composites Utilizing a Variety of Bio‐Based Crosslinkers
Authors: Baishya Jurita , Maji Tarun K. 
Published: September 2024

AbstractBio‐based materials as crosslinkers for composites have gained attention for their nontoxic, cost‐effective benefits. Using eco‐friendly crosslinkers enhances the properties of the composites and promotes sustainable manufacturing practices too. This study aimed to compare the efficacy of citric acid (CA), itaconic acid (IA), and tannic acid (TA), derived from plant‐based sources, as crosslinkers in the creation of green composites. In this work, compression molding technique was employed for producing composites using coconut fiber as the reinforcing agent and methacrylic anhydride modified epoxidized linseed soybean oil (MAELSO) as the resin. The amount of crosslinkers was varied between 5, 10, and 15 (wt%) to achieve this. Nuclear magnetic resonance spectroscopy confirmed the successful modification of the resin. Fourier transform infrared spectroscopy revealed interactions between components of the composites. Biocomposites loaded with 5 wt% of CA showed 1268 and 92% increase in tensile strength and 1098 and 49% increase in flexural strength compared to those of similar wt% of TA‐ and IA‐based composites respectively. Similarly, the impact strength for CA‐based composite was 84.94 J/m against 168.74 J/m for IA and 330.85 J/m for TA‐based composites. Additionally, composites containing 5 wt% CA exhibited the highest levels of chemical resistance, flame retardancy, and thermal stability. Thus the results suggest that citric acid can serve as an effective crosslinker to fabricate environmentally acceptable composite materials that are suitable for long‐term use. This is noteworthy as it can pave the way for the production of sustainable and eco‐friendly materials, which can be used in various industrial and commercial applications.
Organic–Inorganic Copolymerization Induced Oriented Crystallization for Robust Lightweight Porous Composite
Authors: Yu Xin , Kong Kangren , Ma Xiaoming , Yu Yadong , Shen Yinlin , Sang Yanhua , Wang Jie , Shen Sudan , Xu Xurong , Liu Zhaoming , Tang Ruikang 
Published: September 2024

AbstractPorous composites are important in engineering fields for their lightweight, thermal insulation, and mechanical properties. However, increased porosity commonly decreases the robustness, making a trade‐off between mechanics and weight. Optimizing the strength of solid structure is a promising way to co‐enhance the robustness and lightweight properties. Here, acrylamide and calcium phosphate ionic oligomers are copolymerized, revealing a pre‐interaction of these precursors induced oriented crystallization of inorganic nanostructures during the linear polymerization of acrylamide, leading to the spontaneous formation of a bone‐like nanostructure. The resulting solid phase shows enhanced mechanics, surpassing most biological materials. The bone‐like nanostructure remains intact despite the introduction of porous structures at higher levels, resulting in a porous composite (P‐APC) with high strength (yield strength of 10.5 MPa) and lightweight properties (density below 0.22 g cm−3). Notably, the density‐strength property surpasses most reported porous materials. Additionally, P‐APC shows ultralow thermal conductivity (45 mW m−1 k−1) due to its porous structure, making its strength and thermal insulation superior to many reported materials. This work provides a robust, lightweight, and thermal insulating composite for practical application. It emphasizes the advantage of prefunctionalization of ionic oligomers for organic–inorganic copolymerization in creating oriented nanostructure with toughened mechanics, offering an alternative strategy to produce robust lightweight materials.
Efficient Polycrystalline Single‐Cation Perovskite Light‐Emitting Diodes by Simultaneous Intracrystal and Interfacial Defect Passivation
Authors: Kim Hobeom , Heo Jung‐Min , Wolf Christoph , Kim Young‐Hoon , Lee Seong‐Chul , Yoon Eojin , Lee Geon‐Hui , Jang Kyung Yeon , Park Junmo , Kim Joo Sung , Park Min‐Ho , Jeong Su‐Hun , Cho Himchan , Han Tae‐Hee , Oveisi Emad , Nazeeruddin Mohammad Khaja , Lee Tae‐Woo 
Published: September 2024

AbstractPolycrystalline perovskite light‐emitting diodes (PeLEDs) have shown great promise with high efficiency and easy processability. However, PeLEDs using single‐cation polycrystalline perovskite emitters have demonstrated low efficiency due to defects within the grains and at the interfaces between the perovskite layer and the charge injection contact. Thus, simultaneous defect engineering of perovskites to suppress exciton loss within the grains and at the interfaces is crucial for achieving high efficiency in PeLEDs. Here, 1,8‐octanedithiol which is a strong nucleophile, is used to increase the luminescence efficiency of a single‐cation perovskite by suppressing non‐radiative recombination within the grains of their polycrystalline emitter film as well as at their interface with an anode. The dithiol additive performs a multifunctional role in defect passivation, spatial confinement of excitons, and prevention of exciton quenching at the interface between the perovskite layer and the underlying hole‐injection layer. Photoluminescence studies demonstrate that incorporating the dithiol additive significantly enhances the charge carrier dynamics in perovskites, resulting in an external quantum efficiency (EQE) of up to 23.46% even in a simplified PeLED that does not use a hole‐injection layer. This represents the highest level of EQE achieved among devices utilizing polycrystalline single‐cation perovskites.
Growth Mechanism of Carbon Nanotubes Revealed by in situ Transmission Electron Microscopy
Authors: Zhang Lili , Tang Dai‐Ming , Liu Chang 
Published: September 2024

AbstractElucidating the growth mechanism of carbon nanotubes (CNTs) is critical to obtaining CNTs with desired structures and tailored properties for their practical applications. With atomic resolution imaging, in situ transmission electron microscopy (TEM) has been a key technique to reveal the microstructure and dynamics of CNTs in real time. In this review, recent advances in the development of in situ TEM with different types of environmental reactors will be introduced. The catalytic growth mechanisms of CNTs revealed by in situ TEM under realistic conditions are discussed from fundamental thermodynamics and kinetics to the detailed nucleation, growth, and termination mechanisms, including the state and phase of active catalysts, interfacial connections between catalyst and growing CNTs, and catalyst‐related growth kinetics of CNTs. Great progresses have been made on how a CNT nucleates, grows and terminates, focusing on the interface dynamics and kinetic fluctuations. Finally, challenges and future directions for understanding the atomic dynamics under the real growth conditions are proposed. It is expected that breakthroughs in the fundamental growth mechanisms will pave the way to the ultimate goal of designing and controlling the atomic structures of CNTs for their applications in various devices.