bluuebunny/crossref_metadata_2025_split huggingface dataset:
Skeletal Rearrangement of Azo Compounds Enables Low‐Potential, High‐capacity Organic Anodes for Rechargeable Alkaline Batteries
Authors: Zhao Jiapeng , Zhang Wenjin , Du Dawei , Liu Zhihao , Ji Weixiao , Huang He , Pang Siping 
Published: December 2024

AbstractThe widespread adoption of rechargeable alkaline batteries is plagued by the performance‐limiting metal anodes, which are prone to (electro)chemical corrosion and raise environmental or economic concerns. Organic redox‐active materials offer a potential solution, but they typically struggle with dissolution‐induced degradation and insufficiently negative reduction potentials. Herein, we introduce benzo[c]cinnoline and its derivatives (collectively referred to as BCCs), a class of aromatic azo compounds with fused‐ring structure, as promising organic anode materials. BCCs exhibit pronounced aromaticity and Brønsted basicity, conferring low reduction potentials and intrinsic insolubility in alkaline solutions. Paired with the industrially established nickel hydroxide cathode, these batteries deliver excellent capacity (297 mAh g−1anode), high output voltage of 1.3 V, and extended cycle life (≈16000 cycles). Notably, they also operate efficiently at extremely low temperatures down to −85 °C with an 8 M KOH electrolyte. We further explore the feasibility for all‐organic alkaline batteries by paring BCCs with the dihydro form of 4,4’‐azopyridine, utilizing azo compounds for both anode and cathodes. This chemistry harnesses the unique properties of small organic molecules to enable all‐organic batteries with high capacity of 236 mAh g–1, fast charging at 1200 C, and easy recyclability.
Heterogeneous Catalysis of Molecular‐Like Au8M(PPh3)8n+ Clusters Cultivated in Mesoporous SBA‐15
Authors: Sun Tianqi , Ge Bingqing , Huang Shuangshuang , Wang Xiuwen , Tian Yiqi , Cai Xiao , Ding Weiping , Zhu Yan 
Published: December 2024

AbstractIt is a dream of researchers to be able to tailor the catalytic performances by adjusting heterogeneous catalysts at the atomic level. Atomically precise metal clusters provide us with the possibility to achieve this challenge. Here, we design a push‐and‐pull synthesis strategy coupled with TiOx coating to prepare the heterogeneous catalysts denoted as TiOx/Au8M@SBA via cultivating atomically precise Au8M(PPh3)8n+ (M=Pd, Pt or Au; n=2 for Pd/Pt and 3 for Au) clusters in mesoporous molecular sieve. The catalysts are made up of the three functional units, which include Au8M(PPh3)8n+ clusters that can act as the active sites, the pore environment of the SBA‐15 that can announce a catalysis show for the clusters with precise number of atoms maintained during the chemical reactions, and the TiOx coating that can further inhibit the migration of the clusters under reaction conditions. The selective hydrogenation of acetylene performed in the fixed‐bed reactor taken, for example, we learn how the atom‐by‐atom tailoring of a heterogeneous catalyst can switch on elusive heterogeneous mechanisms with cluster catalysis. This work sheds light on the fundamental insight into catalysis origin of heterogeneous catalysts and achieves a distinguished level of detail for cluster catalysis.
A Nanofiltration Membrane Preparation Process Based on Polyethyleneimine Diffusion Modulation and Surface Modification
Authors: Gu Kaifeng , Wang Jianyu , Fang Chuanjie , Zhu Liping 
Published: December 2024

ABSTRACTNanofiltration (NF) membranes play a huge role in industrial manufacturing with their unique selective permeability. Membrane material and structure are the main factors affecting the effectiveness of NF separation. Typically, NF membranes are produced by interfacial polymerization (IP). Therefore, control of the IP process is particularly important. This work provides a NF membrane preparation process by combining internal modulation of the separation layer and surface modification. The diffusion of polyethyleneimine (PEI) molecules is accelerated by the introduction of ethanol and cetyltrimethylammonium bromide into the PEI aqueous phase solution, resulting in the formation of a loose interior. In addition, the high selectivity is maintained by high molecular weight PEI modifying. After optimizing the process, the NF membrane permeate flux and selectivity can be increased compared to the blank group (MgCl2 desalination from 90% to 97%, permeate flux from 17 to 35 L m−2 h−1). The resulting PEI/TMC NF membranes also show excellent separation properties in mixed salt applications for magnesium‐lithium separation.
Simultaneously Improving the Fire Safety and Antistatic Property of Polycarbonate via Incorporation of P‐Si Containing Flame Retardant and Carboxylated Carbon Nanotubes
Authors: Song Xiaoqing , Shan Xueying , Huang Huiling , Luo Zhonglin , Wang Biaobing 
Published: December 2024

ABSTRACTTo address the trade‐off among the fire resistance, antistatic property and mechanical properties, a P‐Si containing flame retardant (PPSO) and carboxylated multiwalled‐carbon nanotubes (MWCNT‐COOH) were incorporated into PC by melt blending method. The results showed that the PC composite containing both 1.3 wt% PPSO and 0.5 wt% MWCNT‐COOH achieved UL‐94 V‐0 rating and good antistatic property. The peak heat release rate and total smoke production were reduced by 46% and 39%, respectively. Meanwhile, the mechanical performances were also slightly improved. The better flame retardant efficiency was ascribed to the quenching effect of phosphorus‐containing free radicals and the synergistic effect of PPSO and MWCNT‐COOH on promoting the formation of continuous and compact char residues.
Biobased Reactive Flame Retardant With the Phenylethylamine Structure for Enhancing Flame Retardancy and Mechanical Properties of Epoxy Resins
Authors: Ren Jiexiang , Chen Song , Hou Yudong , Deng Xiaocong , Tian Lu , Ma Chao , Huang Sheng‐chao , Lu Cuifen 
Published: December 2024

ABSTRACTA bio‐based reactive flame retardant (PVD) was synthesized using vanillin, phenethylamine, and 9,10‐dihydro‐9‐oxa‐10‐phosphaphenanthrene‐10‐oxide (DOPO). This study aimed to enhance epoxy resin's fire resistance and evaluate the strength of EP/PVD composites for eco‐friendly specialized applications. The chemical structure of PVD was confirmed using Fourier transform infrared spectroscopy (FTIR) and nuclear magnetic resonance (NMR) spectroscopy. The effect of PVD on the curing kinetics of EP was studied using non‐isothermal differential scanning calorimetry (DSC). During combustion, PVD releases ∙PO2 and ∙PO radicals, which capture the active ∙H and ∙OH radicals generated during the combustion of EP. This results in a significant quenching effect, thereby achieving flame retardancy. EP with 7.5 wt% PVD and 0.49 wt% phosphorus (EP/PVD‐7.5) exhibited a V‐0 rating in UL‐94 vertical burning tests and a limiting oxygen index (LOI) of 32.4%. Additionally, compared to pure EP, EP/PVD‐7.5 showed a 41.7% reduction in the peak heat‐release rate during cone calorimetry tests. The dual‐phase flame‐retardant effect of PVD was confirmed by the analysis of the residual char and its pyrolysis behavior. Furthermore, EP/PVD exhibits superior mechanical properties and transparency compared to pure EP, indicating that PVD holds promise as a flame retardant for EP.
Removal of Amoxicillin Using a New Adsorbent: Silver Nanoparticle Modified With Poly(ε‐Caprolactone)‐Block‐Poly(L‐Lactide) Copolymer
Authors: Şahin Muradiye , Mısır Murat , Arslan Yasin 
Published: December 2024

ABSTRACTThe aim of this study is to develop innovative hybrid materials with high adsorption capacity for removing amoxicillin from aqueous media. The study synthesized an AB‐type poly(ε‐caprolactone)‐block‐poly(L‐lactide) copolymer (PCL‐b‐PLLA) containing silver nanoparticles (Ag NP). A novel initiator, 2,4‐difluorobenzyl alcohol (1), was used to initiate the sequential ring‐opening polymerization (ROP) of ε‐CL and L‐LA, with tin octanoate Sn(Oct)2 as the catalyst. PCL (2) was synthesized by ROP of ε‐CL at 115°C, using (1) as an initiator and Sn(Oct)2 as the catalyst. Subsequently, PCL‐b‐PLLA (3) was obtained via ROP of L‐LA at 120°C in toluene, with (2) as a macroinitiator. The structures of the homo‐ and block copolymers were characterized using FT‐IR and 1H NMR. Ag NP was synthesized via a green method using Helichrysum arenarium extract. Polymer‐based composites containing Ag NPs possess functional surface properties that enhance selectivity and permeability, making them effective biocompatible adsorbents for removing contaminants from water. The nanoparticle content in the PCL‐b‐PLLA/Ag NP hybrid was analyzed by UV–Vis and TEM. For amoxicillin removal, both PCL‐b‐PLLA and PCL‐b‐PLLA/Ag NP were tested, achieving a maximum of 82% removal at pH 4.5 and 25°C. Adsorption studies were conducted in pure water and three wastewater samples to assess amoxicillin selectivity.
Cranial morphology and phylogenetic reassessment of Barreirosuchus franciscoi (Crocodylomorpha, Notosuchia), a Peirosauria from the Late Cretaceous of Brazil
Authors: Fachini Thiago S. , Godoy Pedro L. , Montefeltro Felipe C. , Langer Max C. 
Published: December 2024

AbstractWith nearly 30 living species of relatively similar ecological traits, Crocodylomorpha is represented today by only a small fraction of its past diversity. The well‐documented crocodylomorph fossil record has revealed more than 500 taxa, with much higher ecological and morphological diversity than their extant counterparts. An example of such astonishing diversity is the Late Cretaceous rocks of the Bauru Group (southeast Brazil), from which numerous taxa are known, belonging to the clade Notosuchia. These were predominantly terrestrial taxa, some of which exhibited traits associated with omnivorous or even herbivorous feeding behaviors, such as Sphagesauridae, whereas others were adapted to a carnivore diet, such as Baurusuchidae and Peirosauridae. Among these is Barreirosuchus franciscoi, originally described as a neosuchian (Trematochampsidae) but later interpreted as a peirosaurid notosuchian. Even though included in recent morphological and phylogenetic analyses, B. franciscoi still lacked a more detailed description. Here, we provide an in‐depth description of the cranial elements of B. franciscoi, using data from computed tomography and a broad sample of comparative material, including living and fossil crocodylomorphs. Also, the neuro‐cavities, including the endocast, nasopharyngeal duct, and the olfactory region, were digitally reconstructed. Finally, a new phylogenetic analysis recovered B. franciscoi nested within Peirosauria, forming the Itasuchidae clade with other potentially semiaquatic species: Rukwasuchus yajabalajekundu, Pepesuchus deiseae, and Itasuchus jesuinoi. The morphological and phylogenetic reassessment of B. franciscoi indicates a semiaquatic form, highlighting the ecological diversity of notosuchians from the Bauru Group as well as the capacity of notosuchians to explore a myriad of environments.
UPLC Estimate of Sofosbuvir and Ledipasvir Utilizing Greenness Tool in Conjunction With an Analytical Quality by Design
Authors: Bairam Ravinder , Mahesh Kemmasaram , Tatapudi Hemant Kumar , Thoom Shruthi 
Published: December 2024

ABSTRACTLedipasvir in combination with sofosbuvir approved by regulatory bodies used to treat chronic hepatitis C. The present work investigates the design and development of a new, quick, green, and selective UPLC (ultra‐performance liquid chromatography) approach to concurrently quantify sofosbuvir and ledipasvir. Optimization with Box–Behnken design paired the green analytical method and quality by design‐based risk assessment. A mobile phase of 65%:35% ethanol by volume and phosphate buffer (15 mM; pH 3.0) was used, with a flow rate of 0.28 mL per minute, to achieve the best chromatographic separation. With linearities ranging from 20 to 100, 4.5–22.5 μg/mL, and R2 values of 0.9999 and 0.9997, respectively, the established UPLC‐PDA technique proved sensitive and specific for sofosbuvir and ledipasvir. The stability‐indicating test findings demonstrate the degradation under the relevant stress conditions. The most environmentally friendly results were found when the level of environmental sustainability was evaluated using four advanced metrics: GAPI, AES, AMGS, and AGREE. Based on the findings, we came to the conclusion that the UPLC technique that was developed would be effective for the concurrent analysis of sofosbuvir and ledipasvir in tablet medication.
Unpacking Proximity for Sustainability in Short Food Supply Chains
Authors: León‐Bravo Verónica , Borrello Belinda , Ciccullo Federica , Caniato Federico 
Published: December 2024

ABSTRACTShort food supply chains (SFSCs) have been frequently named as sustainable alternatives to global chains, associated with the concept of local chain, and emphasizing the role of geographical proximity for achieving sustainability. However, it is also recognized that geographical proximity is not enough to build SFSCs and create a sustainable impact. A multi‐dimensional approach identifies three types of proximity: geographical, relational, and informational proximity to define SFSCs. Hence, the aim of this study is to extend that body of literature by investigating the role of relational and informational proximities in SFSCs. We analyze a set of 23 companies in four food industry sectors in Italy to characterize the practices implemented to build proximity, upstream and downstream, in their supply chains. Our findings reveal a combination of different practices along the three proximity dimensions that define SFSCs. These results allow also to underline how specific practices for relational and information proximity are paramount for attaining sustainability objectives in SFSCs.
Identification of Metabolites From Halamphora Sp. and Its Correlation With Quorum Sensing Inhibitory Activity via UHPLC‐ESI‐MS/MS‐Based Metabolomics and Molecular Networking
Authors: Abd Ghafar Siti Zulaikha , Muthukrishnan Sarmila , Zolkeflee Nur Khaleeda Zulaikha , Natrah Ikhsan , Abas Faridah 
Published: December 2024

ABSTRACTThe UHPLC‐MS/MS metabolomics approach was employed to profile and characterize multi‐components in Halamphora sp. extracted with different solvents that contribute to quorum sensing inhibitory (QSI) activity. A total of 37 and 34 metabolites were tentatively identified from negative and positive ion modes, respectively. The metabolites have been assigned to various groups, including fatty acids, glycolipids, sterols, diazines, flavonoids, peptides, carotenoids, and pigments. Multivariate data analysis showed that the QSI activity in the acetone extract was due to tumonoic acid A, terpeptin derivatives, pheophorbide A, hydroxyhexadeca‐1,5‐dien‐3‐ynoxy]propane‐1,2‐diol, l‐methionyl‐l‐tyrosine, stearidonic, hexadecadienoic, tricosenoic, palmitic, and linolenic acids. These metabolites were more concentrated and differed significantly in acetone extract compared to other extracts. Acetone extract displayed a cluster of nodulisporic acid and fucoxanthin through MS/MS‐based molecular networking (MN) platform. The present study shows that the liquid chromatography mass spectrometry (LCMS)‐based metabolomics and MN effectively identify QSI‐active metabolites in Halamphora sp. extracts, which can be promoted as a natural antifoulant.
PCET‐Driven Reactivity of Neptunyl(VI) Yields Oxo‐Bridged Np(V) and Np(IV) Species
Authors: Mikeska Emily R. , Wilson Richard E. , Blakemore James D. 
Published: December 2024

AbstractTwo unconventional polynuclear complexes of neptunium (Np) featuring mono‐
‐oxo motifs have been accessed by proton‐coupled electron transfer (PCET) reactivity involving the dissolution of neptunyl(VI) diacetate dihydrate (
HOAc) in methanol followed by addition of a pentadentate Schiff‐base ligand. One complex is a mixed‐valent [Np
,Np
,Np
] trimer with two bridging
‐oxos and the other is a [Np
,Np
] dimer featuring a single
‐oxo. In both complexes the outer Np centers are capped with terminal oxo ligands. Spectroscopic and spectrokinetic studies aimed at elucidating mechanistic details of complex formation in this system show that intermediate multinuclear [Np
(OAc)]
species form prior to metal chelation by the ligand; electrolysis experiments demonstrate that production of Np(V) gives rise to asynchronous proton transfer that does not occur otherwise (in the Np(VI) state) as well as condensation with loss of
and formation of the polynuclear complexes. We attribute the oxo‐deficient nature of these products, with respect to conventional actinyl ([AnO
]
) species, to the reduction/condensation reaction sequence of PCET.
Expanding the Toolset of Biomolecular NMR with Efficient and Cost‐Effective 17O‐Labeling via Bacterial Expression
Authors: Tian Ziya , Truong Erica , Hu Wenhao , Fan Jiaxing , Fu Riqiang , Cross Timothy A. , Lin Xinsong , Zhang Rongfu , Hu Yan‐Yan 
Published: December 2024

AbstractOxygen plays a central role in biomolecular structures and functions, with 17O NMR emerging as a powerful tool for elucidating biomolecular properties. However, the low natural abundance of the NMR‐active isotope, 17O (0.0373 %), presents a significant hurdle to its widespread application. Here, we introduce a rapid and cost‐effective approach for amino acid‐specific 17O‐labeling of recombinant proteins. Using a common bacterial expression system and with a 30‐minute rapid synthesis protocol of 17O‐labeled amino acids via mechanochemical saponification, we have generated Leu‐ and Phe‐specific 17O‐labeled recombinant proteins derived from diverse organisms, including CrgA and FtsQ from Mycobacterium tuberculosis and E protein from SARS‐CoV‐2 virus, demonstrating the applicability of our technique for amino acids known to be isotopically labeled without scrambling. We have acquired magic‐angle‐spinning 17O NMR of these proteins to confirm the successful 17O labeling and illustrate the sensitivity of 17O NMR to the protein's local structural environments. Our work significantly broadens the accessibility of 17O‐NMR, empowering researchers to delve deeper into protein biophysics and biochemistry. This approach opens new avenues for understanding cellular processes at the molecular level by providing an effective tool for investigating oxygen‐related interactions and chemistry within biomolecules.
Noncovalent Bonding in d and f‐Type Coordination Compounds and Lattices. A Case Study
Authors: Toader Ana Maria , Buta Maria Cristina , Cimpoesu Fanica , Ferbinteanu Marilena 
Published: December 2024

AbstractUsing as example the [Fe(bpca)(μ‐bpca)Gd(NO3)4]×4CH3NO2×CH3OH system, where Hbpca=bis(2‐pyridilcarbonyl)amine), we perform the analysis of bonding components inside the d and f coordination units and between molecular entities from crystal. Aside the nominal long‐range interactions between molecular components of the crystal, we considered that the bonding inside the coordination units is also not a covalent regime. We performed Density Functional Theory (DFT) calculations, with plane‐waves (PW), in band‐structure mode, and with atom‐centred bases, by molecular procedures. Observing that the PW‐DFT frame is free of basis set superposition errors, which is an important methodological hint underlined here, we estimated various non‐covalent terms. E.g. the interaction between inversion‐related FeGd units amounts −394.47 kcal/mol, only about −37 kcal/mol being due to Coulomb effects, the remainder being assignable to dispersion forces. One FeGd binuclear interacts with the closest methanol molecule by −9.30 kcal/mol and by −36.57 kcal/mol with the set of four nitromethane molecules. The energy decomposition analysis of molecular calculations showed, aside the expected ionic character (about 82 % of the total cohesion energy of lanthanide ion in molecule), the important role of empty 5d orbitals. The d virtuals are contributing with 68.4 kcal/mol, out of 97.15 kcal/mol quantity estimated as ligand‐to‐metal donor‐acceptor effects.
Breaking Scaling Relations for Enhanced Electrochemical CO2 Reduction to CO by Introducing Soft Metal Dopants to Thiolates‐Protected Coinage Metal Nanoclusters
Authors: Efremov Vladimir , Choi Minji , Choi Myeongjin , Yoo Jong Suk 
Published: December 2024

AbstractDensity functional theory calculations are employed to investigate the effects of various metal dopants on thiolates‐protected transition metal nanoclusters (NCs) for CO2 reduction, focusing on deviations from the linear scaling relation between COOH* and CO* for high CO selectivity. We first explore the most favorable positions for different dopants in several M25 (M=parent metal) NCs and assess the potential for ligand removal under reducing conditions. Furthermore, we construct an activity volcano for CO production in D1M24 (D=dopant) NCs, revealing that NCs composed of coinage parent metals with group 12 metal dopants exhibit the most significant deviation from the scaling relation. This behavior is attributed to the tendency of these NCs to bind COOH* in a bidentate form, which stabilizes the O atom of COOH* through interactions with the oxyphilic dopants. As a result, several group 12 metal doped coinage metal NCs are identified as new promising candidates for syngas production due to their high activity towards both CO and H2 production.
Control of Instabilities in Resonant Converters Using Half‐Period Time Delay Output Feedback
Authors: Mandal Kuntal , Al‐Numay Mohamed , Li Zhen , El Aroudi Abdelali 
Published: December 2024

ABSTRACTBifurcation phenomena in power electronic converters lead to undesired instabilities. In this paper, different types of bifurcations are identified, which can occur in a series load resonant converter with the variation of the parameters for example, input voltage, load resistance, and so forth. These instabilities are associated mainly to three different bifurcations: (a) Neimark–Sacker, (b) saddle–node, and (c) symmetry breaking bifurcations. Due to the symmetry property of load resonant converters, a half‐period time delay output feedback control is used to avoid all of these instabilities. The ideal time delay is realized by a first‐order all‐pass‐filter. The stability analysis is performed and the values of the feedback gains are determined to identify the stable domain in the parameter space. By identifying the unstable orbits, the analytical stability analysis helps to understand as well as to control the mechanisms of these instabilities, which extends the stability domain of the system. This study can also be extended to other load resonant converters where the symmetry property naturally exists.