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As the past century has been characterized by waves of viral pandemics, there is an ever-growing role for molecular simulation-based research. In this study, we utilize all-atom molecular dynamics to simulate an enterovirus-D68 capsid and examine the dependency of viral capsid dynamics and properties on AMBER and CHARMM force fields. Out of the six force fields studied, we note that CHARMM36m and CHARMM36 generate secondary structures that are most consistent with protein structural data and sample the largest conformational space. The ion distribution and radius of gyration of the capsid are similar across all force fields investigated.

The photochemistry of a cyclic β-thioxoketone (2-methyl-1-(2-thioxycyclohexyl)propan-1-one (MTPO)) is investigated by NMR, UV, and IR experiments supported by DFT calculations. MTPO exists as a tautomeric mixture of an enol and a thiol form. Irradiation at low temperature led to a

The epoxidation of ethylene-propylene-diene rubber (EPDM) with 5-ethylidene-2-norbornene (ENB) as the diene to epoxidized EPDM (eEPDM) creates additional routes to cross-linking and reactive blending, as well as increasing the polarity and thereby the adhesion to polar materials, e.g., mineral fillers such as silica. The low solubility of apolar, high molecular weight polymers in the polar solvents constrains the catalytic method for epoxidation that can be applied. Here we have applied an in situ prepared catalyst comprising a manganese(ii) salt, sodium picolinate and a ketone to the epoxidation of EPDM rubber with hydrogen peroxide (H2O2) as the oxidant in a solvent mixture, that balances the need for polymer and catalyst/oxidant miscibility and solubility. Specifically, a mixture of cyclohexane and cyclohexanone is used, where cyclohexanone functions as a co-solvent as well as the ketone reagent. Reaction progress was monitored off-line through a combination of Raman and ATR-FTIR spectroscopies, which revealed that the reaction profile and the dependence on the composition of the catalyst are similar to those observed with low molar mass alkene substrates, under similar reaction conditions. The combination of spectroscopies offers a reliable method for off-line reaction monitoring of both the extent of the conversion of unsaturation (Raman) and the extent of epoxidation (FTIR) as well as determining side reactions, such as epoxide ring opening and further, aerobic oxidation. The epoxidation of EPDM described, in contrast to currently available methods, uses a non-scarce manganese catalyst and H2O2, and avoids side reactions, such as those that can occur with peracids.

We have synthesized a cyan fluorescent boron complex based on a tridentate imidazo[1,5-a]pyridine ligand. The boron complex was found to have potential applications as not only a chiroptical material but also a heavy-atom-free mitochondria-targeted photosensitizer for cancer treatment.

A number of studies have been conducted to develop new metal-organic frameworks (MOFs) as adsorbents for the removal of contaminants from polluted water. However, few reports exist describing detailed and thorough examinations of the effects of shaping on the adsorption properties of MOFs. In this study, a thorough analysis and comparison was conducted of the Orange II and Rhodamine B dye adsorption properties of unshaped MIL-100(Fe) (MIL) particles and alginate polymer-shaped MIL beads (MIL-alg). The adsorption affinities of Orange II and Rhodamine B for unshaped MIL were observed to be higher than those for shaped MIL-alg because partial coating of the surface of MIL particles by alginate polymer weakens adsorption forces. Kinetic analysis using a two-compartment model indicates that the contribution of the slow step in the mechanistic pathway for adsorption is more pronounced in MIL-alg compared to MIL because slow dye diffusion takes place in the alginate polymer. We believe that these fundamental findings will have a beneficial impact on approaches to design shaped MOFs that display improved dye removal performance.

We propose a novel approach to stably immobilize gold nanoparticles (AuNPs) on a plastic substrate and demonstrate that the modified substrate is also capable of immobilizing biomolecules. To immobilize citrate-capped AuNPs, an acrylic substrate was simply dip-coated in a functional polymer solution to decorate the outermost surface with amino groups. Electrostatic interactions between AuNPs and the amino groups immobilized the AuNPs with a high density. The AuNP-modified acrylic substrate was transparent with a red tint. A heat treatment promoted the formation of amide bonds between carboxy groups on the AuNPs and amino groups on the substrate surface. These covalent bonds stabilized the immobilized AuNPs and the resulting substrate was resistant to washing with acid and thiol-containing solutions. The surface density of AuNPs was controlled by the surface density of amino groups on the substrate surface, which was in turn controlled by the dip-coating in the functional polymer solution. We attempted to immobilize functional biomolecules on the AuNPs-functionalized plastic surface by two different approaches. An enzyme (horseradish peroxidase) was successfully immobilized on the AuNPs through amide formation and 5 '-thiolated DNA was also immobilized on the AuNPs through S-Au interactions. These chemistries allow for simultaneous immobilization of two different kinds of biomolecules on a plastic substrate without loss of their functional properties.

An improved and expedient technique for the synthesis of peptidyl-fluoromethyl ketones is described. The methodology is based on prior coupling of an aspartate fluoromethyl ketone to a linker and mounting it onto resin-bound methylbenzhydrylamine hydrochloride. Subsequently, by utilising standard Fmoc peptide procedures, a number of short Z-protected peptides were synthesised and assessed as possible inhibitors of the main protease from SARS-CoV-2 (3CLpro)., An improved and expedient technique for the synthesis of peptidyl-fluoromethyl ketones is described.

Controlling the growth of complex relaxor ferroelectric thin films and understanding the relationship between biaxial strain-structural domain characteristics are desirable for designing materials with a high electromechanical response. For this purpose, epitaxial thin films free of extended defects and secondary phases are urgently needed. Here, we used optimized growth parameters and target compositions to obtain epitaxial (40-45 nm) 0.67Pb(Mg1/3Nb2/3)O3-0.33PbTiO3/(20 nm) SrRuO3 (PMN-33PT/SRO) heterostructures using pulsed-laser deposition (PLD) on singly terminated SrTiO3 (STO) and ReScO3 (RSO) substrates with Re = Dy, Tb, Gd, Sm, and Nd. In situ reflection high-energy electron diffraction (RHEED) and high-resolution X-ray diffraction (HR-XRD) analysis confirmed high-quality and single-phase thin films with smooth 2D surfaces. High-resolution scanning transmission electron microscopy (HR-STEM) revealed sharp interfaces and homogeneous strain further confirming the epitaxial cube-on-cube growth mode of the PMN-33PT/SRO heterostructures. The combined XRD reciprocal space maps (RSMs) and piezoresponse force microscopy (PFM) analysis revealed that the domain structure of the PMN-33PT heterostructures is sensitive to the applied compressive strain. From the RSM patterns, an evolution from a butterfly-shaped diffraction pattern for mildly strained PMN-33PT layers, which is evidence of stabilization of relaxor domains, to disc-shaped diffraction patterns for high compressive strains with a highly distorted tetragonal structure, is observed. The PFM amplitude and phase of the PMN-33PT thin films confirmed the relaxor-like for a strain state below ∼1.13%, while for higher compressive strain (∼1.9%) the irregularly shaped and poled ferroelectric domains were observed. Interestingly, the PFM phase hysteresis loops of the PMN-33PT heterostructures grown on the SSO substrates (strain state of ∼0.8%) exhibited an enhanced coercive field which is about two times larger than that of the thin films grown on GSO and NSO substrates. The obtained results show that epitaxial strain engineering could serve as an effective approach for tailoring and enhancing the functional properties in relaxor ferroelectrics.

This study aimed to develop a novel magnetic chitosan/dopamine/Fe3O4 nano-adsorber (CS@PDA@Fe3O4) for the removal of heavy metal ions and organic dye molecules from aqueous solution. CS@PDA@Fe3O4 was prepared by surface modification of PDA/Fe3O4 nanoparticles with chitosan using IPTES as the cross-linker. The surface structure, composition, and properties of the CS@PDA@Fe3O4 nano-adsorber were characterized by elemental (EDS), spectroscopic (XRD, XPS, and FT-IR), magnetic intensity (VSM), surface and morphological (TEM and SEM) analyses. In order to study its adsorption behavior, equilibrium and kinetics studies were carried out through batch experiments. Additionally, the influences of the pH value, initial concentration, adsorbent dose, and contact time were also evaluated. The CS@PDA@Fe3O4 nano-adsorber exhibited high adsorption capacity especially for Cu(II), with a maximum adsorption capacity of 419.6 mg g−1. The experimental data were well described by the Langmuir isotherm kinetic models.

The kinetics of the reaction of hydroxyl radical (OH) with trimethyl phosphate (CH3O)3PO (TMP) (reaction (1)) OH + TMP → products (1) was studied at the bath gas (He) pressure of 1 bar over the 273–837 K temperature range. Hydroxyl radicals were produced in fast reactions of electronically excited oxygen atoms O(1D) with either H2O or H2. Excited oxygen atoms O(1D) were produced by photolysis of ozone, O3, at 266 nm (4th harmonic of Nd:YAG laser) over the 273–470 K temperature range and by photolysis of N2O at 193 nm (ArF excimer laser) over the whole temperature range including the elevated temperature range 470–837 K. The reaction rate constant exhibits a V-shaped temperature dependence, negative in the low temperature range, 273–470 K (the rate constant decreases with temperature), and positive in the elevated temperature range, 470–837 K (the rate constant increases with temperature), with a turning point at 471 K. The rate constant could be fairly well fitted with the three parameter modified Arrhenius expression, k1 = 7.52 × 10−18 (T/298)9 exp(34 367 J mol−1/RT) cm3 per molecule per s (273–837 K). Previously, only one indirect experimental measurement at a single (ambient) temperature was available. The temperature dependence over an extended temperature range obtained in this study together with the peculiar V-shaped temperature dependence will have an impact on the modelling of the flame inhibition by phosphates as well on the further understanding of the mechanisms of elementary chemical reactions.

In this study, hierarchical Ni–Co–Mn hydroxide hollow architectures were successfully achieved via an etching process. We first performed the synthesis of NiCoMn-glycerate solid spheres via a solvothermal route, and then NiCoMn-glycerate as the template was etched to convert into hierarchical Ni–Co–Mn hydroxide hollow architectures in the mixed solvents of water and 1-methyl-2-pyrrolidone. Hollow architectures and high surface area enabled Ni–Co–Mn hydroxide to manifest a specific capacitance of 1626 F g−1 at 3.0 A g−1, and it remained as large as 1380 F g−1 even at 3.0 A g−1. The Ni–Co–Mn hydroxide electrodes also displayed notable cycle performance with a decline of 1.6% over 5000 cycles at 12 A g−1. Moreover, an asymmetric supercapacitor assembled with this electrode exhibited an energy density of 44.4 W h kg−1 at 1650 W kg−1 and 28.5 W h kg−1 at 12 374 W kg−1. These attractive results demonstrate that hierarchical Ni–Co–Mn hydroxide hollow architectures have broad application prospects in supercapacitors.

Transformations of cassane diterpenoids from Caesalpinia bonduc into aromatic derivatives, either in CDCl3 or in CHCl3 irradiated with UV light or catalyzed by AlCl3, were described. Caesalmin C (2) was hydrolyzed with Na2CO3 upon refluxing in MeOH to yield compound 1. Dissolving compound 1 with CDCl3 resulted in an unexpected aromatization process of a C ring to obtain 1a, and aromatic derivatives 6-acetoxy-3-deacetoxycaesaldekarin e (2a), caesall A (3a), caesaldekarin e (5a), caesalpinin MC (5b), 2-acetoxycaesaldekarin e (6a) and new compound 6b could be obtained from corresponding cassane diterpenoids (2–8) under the same conditions. Furthermore, the photochemical reactions of cassane diterpenoids 1–8 occurring in CHCl3 also yielded aromatic derivatives 1a, 2a, 3a, 5a, 6a, new compounds 2b and 3b, and 17-norcassane diterpenoids norcaesalpinin MC (2c) and caesalmin J (3c). In addition, cassane diterpenoids 1–8, treated with AlCl3 in CHCl3 or CH2Cl2, gave the same results in CDCl3 and with even shorter reaction time. The role of AlCl3 in the aromatization of 1 has been explained by DFT calculations.

This paper reports a colorimetric-fluorescent dual-signal lateral flow assay (LFA) based on vancomycin (Van)-modified SiO2–Au-QD tags for sensitive and quantitative detection of Staphylococcus aureus (S. aureus). The combination of high-performance Van-tags and detection antibodies integrated into the LFA system produced assays with high sensitivity and specificity. The visualization limit of the colorimetric signal and the detection limit of the fluorescence signal of the proposed method for S. aureus can reach 104 and 100 cells mL−1, respectively.

A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The structural parameters (lattice constants, volume, and atomic positions) are observed to be consistent with earlier results. The band structure and density of states (DOS) are used to explore the metallic conductivity, anisotropic electrical conductivity, and the dominant role of Zr-d states to the electrical conductivity at the Fermi level. Analysis of the peaks in the DOS and charge density mapping (CDM) of Zr2SeC and Zr2SC revealed the possible variation of the mechanical properties and hardness among them. The mechanical stability has been checked using elastic constants. The values of the elastic constants, elastic moduli and hardness parameters of Zr2SeC are found to be lowered than those of Zr2SC. The anisotropic behavior of the mechanical properties has been studied and analyzed. Technologically important thermodynamic properties such as the thermal expansion coefficient (TEC), Debye temperature (ΘD), entropy (S), heat capacity at constant volume (Cv), Gruneisen parameter (γ) along with volume (V) and Gibbs free energy (G) are investigated as a function of both temperature (from 0 to 1600 K) and pressure (from 0 to 50 GPa). Besides, the ΘD, minimum thermal conductivity (Kmin), melting point (Tm), and γ have also been calculated at room temperature and found to be lowered for Zr2SeC compared to Zr2SC owing to their close relationship with the mechanical parameters. The value of the ΘD, Kmin, Tm, and TEC suggest Zr2SeC as a thermal barrier coating material. The optical properties such as dielectric constant (real and imaginary part), refractive index, extinction coefficient, absorption coefficient, photoconductivity, reflectivity, and loss function of Zr2SeC are computed and analyzed to reveal its possible applications.

Design and synthesis of non-noble electrocatalyst with controlled structure and composition for hydrogen evolution reaction (HER) are significant for large-scale water electrolysis. Here, an elegant multi-step templating strategy is developed for the fabrication of vertically aligned CoP@Ni2P nanowire–nanosheet architecture on Ni foam. Cobalt–carbonate hydroxides nanowires grown on Ni foam are first synthesized as the self-template. Afterward, a layer of amorphous Ni(OH)2 nanosheets is grown on the Co-based precursors through a chemical bath process, which is then transformed into the hierarchical CoP@Ni2P nanoarrays by a co-phosphatization treatment. Owing to the synergistic effect of the compositions and the advantages of the hierarchical heterostructures, the resulting hybrid electrocatalyst with dense heterointerfaces is revealed as an excellent HER catalyst, with a low overpotential of 101 mV at the current density of 10 mA cm−2, a relatively small Tafel slope of 79 mV dec−1, and favorable long-term stability of at least 20 h in 1 M KOH.

Bacterial nonulosonic acids such as pseudaminic acids and others constitute a family of 9-carbon monosaccharides that contain a common 3-deoxy-2-ketoacid fragment but differ in their stereochemistries at 5 stereogenic centers between C-4 to C-8. Their unique structures make them attractive targets for use as antigens in vaccinations to combat drug-resistant bacterial infections and their challenging stereochemistries have attracted considerable attention from chemists. In this work we report the development of an improved synthesis for 2,4-di-N-acetyl-L-altrose (L-2,4-Alt-diNAc), which is a key hexose required for the chemical and chemoenzymatic synthesis of pseudaminic acids. Using L-fucose as a starting material, our synthesis overcomes several pitfalls in previously reported syntheses.

Electroless plating is a versatile technique for the facile and controlled synthesis of metallic thin films and nanostructures. While there are numerous known procedures involving transition metals, reports on the electroless plating of post-transition metals are particularly rare, even without considering specific nanofabrication requirements. In this work we outline the development of a remarkably stable electroless plating bath for nanoscale bismuth coatings, based on the reduction of Bi-EDTA by borane dimethylamine. Its suitability for nanostructure fabrication is showcased by coating ion-track etched polycarbonate membranes, creating Bi tubes with sub-micron diameters in the process. This procedure could be particularly useful for the development and improvement of high surface-area Bi based catalysts and heavy metal sensors.

First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the band structure, phonon spectrum, lattice thermal conductivity, electronic transport property, Seebeck coefficient, and figure of merit of square/octagon (s/o)-bismuth monolayer. Calculations reveal that the thermoelectric properties of s/o-bismuth monolayer are better than that of β-bismuth monolayer, which should be mainly due to the low lattice thermal conductivity and weakened coupling of electrons and phonons. It is also found that the phonon frequency and group velocity could play dominant roles in determining the magnitude of the lattice thermal conductivity of s/o-bismuth monolayer. Furthermore, the Seebeck coefficient and figure of merit of s/o-bismuth monolayer are higher than those of β-bismuth monolayer. The derived results are in good agreement with other theoretical results in the literature, and could provide a deep understanding of thermoelectric properties of the bismuth monolayer materials.

Molybdenum disulfide (MoS2) has attracted increasing attention as a promising photocatalyst. In addition to its application in photocatalytic hydrogen production and pollutant degradation, MoS2 is also used in water disinfection. However, its poor disinfection performance limits its practical utility. Herein, we prepared a symbiotic composite composed of MoS2 and pelagic clay (MoS2/PC) as a photocatalyst for water disinfection. The composite achieved a high disinfection rate of 99.95% to Escherichia coli (E. coli) under visible light illumination, which is significantly higher than that of bulk MoS2 (61.87%). Characterization shows that abundant hydroxyl groups in illite/montmorillonite (I/M) formed during hydrothermal synthesis of MoS2, which contributed to the enhanced disinfection activity. Those hydroxyl groups can attract photogenerated holes through electrostatic attraction, and facilitate the separation of photogenerated charge carriers, thereby enhancing the disinfection activity. Moreover, the good hydrophilicity of pelagic clay improves the dispersity of MoS2 in water, which is beneficial for its utility in aqueous solutions. In addition, the symbiotic structure restricts the growth and aggregation of MoS2 nanosheets and shortens the diffusion distance of charge carriers to the material surface, further reducing the recombination of electrons and holes. This study provides a way to improve the disinfection activity of MoS2 and also sheds light on high value-added utilization of pelagic clay.

This work addresses the fabrication of an efficient, novel, and economically viable immunosensing armamentarium that will detect the carcinoembryonic antigen (CEA) typically associated with solid tumors (sarcomas, carcinomas, and lymphomas) and is used as a clinical tumor marker for all these malignancies. We synthesized silver nanoparticles by single-step chemical reduction and coated with silica using a modified Stober method to fabricate silica-coated silver core–shell nanoparticles. The morphologies, structure, and size of the nanoparticles were characterized by Transmission Electron Microscopy (TEM), UV-Visible spectroscopy, X-ray diffraction (XRD), Raman spectroscopy, Fourier Transform Infra-Red Spectroscopy (FTIR), and Dynamic Light Scattering (DLS), respectively. The results indicated that the average size of Ag nanoparticles and silica-coated Ag nanoparticles is 50 nm and 80 nm, respectively. Our TEM results indicate that the silica-shell uniformly encapsulates silver core particles. Further, a disposable electrochemical immunosensor for carcinoembryonic antigen (CEA) was proposed based on the antigen immobilized in a silica-coated silver core–shell nanoparticle film on the surface of an indium–tin–oxide (ITO) flat substrate. The morphological characteristics of the constructed biosensor were observed by scanning electron microscopy (SEM) and electrochemical methods. Electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV) were employed for the characterization of the proposed bioelectrode. The cyclic voltammogram appears to be more irreversible on silica coated silver core–shell nanoparticles. It is found that the fabricated immunosensor shows fast potentiometric response under the optimized conditions. The CEA could be determined in the linear range from 0.5 to 10 ng mL−1 with a detection limit of 0.01 ng mL−1 using the interface. The developed flat substrate of ITO for CEA detection (the model reagent) is a potentially promising immunosensing system, manifests good stability, and allows batch fabrication because of its economic feasibility.

This work reports a facile, eco-friendly, and cost-effective mass-scale synthesis of metal-doped graphene sheets (MDGs) using agriculture waste of Quercus ilex leaves for supercapacitor applications. A single step-degradation catalyst-based pyrolysis route was used for the manufacture of MDGs. Obtained MDGs were further evaluated via advanced spectroscopy and microscopic techniques including Raman spectroscopy, FT-IR, XRD, SEM/EDX, and TEM imaging. The Raman spectrum showed D and G bands at 1300 cm−1 and 1590 cm−1, respectively, followed by a 2D band at 2770 cm−1, which confirmed the synthesis of few-layered MDGs. The SEM/EDX data confirmed the presence of 6.15%, 3.17%, and 2.36% of potassium, calcium and magnesium in the obtained MDGs, respectively. Additionally, the FT-IR, XRD, TEM, and SEM data including the plot profile diagrams confirmed the synthesis of MDGs. Further, a computational study was performed for the structural validation of MDGs using Gaussian 09. The density functional theory (DFT) results showed a chemisorption/decoration pattern of doping for metal ions on the few-layered graphene nanosheets, rather than a substitutional pattern. Further, resulting MDGs were used as an active material for the fabrication of a supercapacitor electrode using the polymer gel of PVA–H3PO4 as the electrolyte. The fabricated device showed a decent specific capacitance of 18.2 F g−1 at a scan rate of 5 mV s−1 with a power density of 1000 W kg−1 at 5 A g−1.

Carbon sequestration and enhanced oil recovery are two important geochemical applications currently deployed using carbon dioxide (CO2), a prevalent greenhouse gas. Despite the push to find ways to use and store excess CO2, the development of a large-area monitoring system is lacking. For these applications, there is little literature reporting the development and testing of sensor systems capable of operating in remote areas without maintenance and having significantly low cost to allow their deployment across a large land area. This paper presents the design and validation of a low-cost solar-power distributed sensing architecture using a wireless mesh network integrated, at selective nodes, into a cellular network. This combination allows an “internet of things” approach in remote locations and the integration of a large number of sensor units to monitor CO2 and methane (CH4). This system will allow efficient large area monitoring of both rare catastrophic leaks along with the common micro-seepage of greenhouse gas near carbon sequestration and oil recovery sites. The deployment and testing of the sensor system was performed in an open field at Oklahoma State University. The two-tear network functionality and robustness were determined from a multi-year field study. The reliability of the system was benchmarked by correlating the measured temperature, pressure, and humidity measurement by the network of devices to existing weather data. The CO2 and CH4 gas concentration tracked their expected daily and seasonal cycles. This multi-year field study established that this system can operate in remote areas with minimal human interactions.

In this research, a single-stage batch adsorber was designed for removal of brilliant green dye (BG) from aqueous solutions using activated carbon derived from date pits (ADPC) based on the Freundlich isotherm which was the best-fitted isotherm model. Experimental work was carried out within the range of 10–50 ppm initial dye concentration to determine the optimum operating conditions which were 55 min contact time, 0.06 g adsorbent mass, 25 °C, and pH = 8. Process kinetics was best-fitted with the pseudo-second order model, which revealed that the intra-particle diffusion stage is the rate-controlling stage for the process. The process efficiency was assessed by infrared spectroscopy (FTIR), scanning microscopy (SEM), X-ray spectroscopy (EDXS), and Brunauer–Emmett–Teller (BET) where the latter showed that the specific surface area of the adsorbent is 311.38 m2 g−1, which gives a favorable maximum monolayer adsorption capacity (77.8 mg g−1). The thermodynamic study proved that BG adsorption on ADPC was physiosorptive (ΔG = −5.86 kJ mol−1) and spontaneous at low temperature (ΔH = −17.7 kJ mol−1, ΔS = −0.04 kJ mol−1 K−1).

In terms of CO2 capture and storage (CCS), it is highly desired to substitute of high efficiency process for the applied one which is far from the ideal one. Physical processes cannot capture CO2 effectively, meanwhile CO2 desorption is energy-intensive in chemical processes. Herein, a depth-suitable and water-stable trap for CO2 capture was discovered. Carboxylates can react with polybasic acid roots by forming united hydrogen bonds. Carboxylate ionic liquid (IL) aqueous solutions can absorb one equimolar CO2 chemically under ambient pressure, and its CO2 desorption is easy, similar to that in physical absorption/desorption processes. When used as aqueous solutions, carboxylate ILs can replace alkanolamines directly in the applied CCS process, and the efficiency is enhanced significantly due to the low regenerating temperature. CO2 (or polybasic acids) can be used as a polarity switch for ILs and surfactants. A new method for producing carboxylate ILs is also proposed.

A bioassay-guided investigation led to the isolation of three new carbazole glycosides, jejucarbazoles A–C (1–3), from Streptomyces sp. KCB15JA151. Their planar structures were elucidated by detailed NMR and MS spectroscopic analysis with a literature study. Their relative and absolute configurations were established by ROESY correlations, coupling constants, LC-MS analysis of thiocarbamoyl-thiazolidine carboxylate derivatives, and ECD calculation. Compounds 1–3 showed indoleamine 2,3-dioxygenase 1 (IDO1) inhibitory activity with IC50 values of 18.38, 9.17, and 8.81 μM. The molecular docking analysis suggested that all compounds act as heme-displacing inhibitors against IDO1 enzyme.

A functionalized exfoliated graphite rod (FEGR), with a high surface area, is produced for use as a promising substrate for supercapacitors, via controlled oxidative treatment of a recycled graphite rod of exhausted zinc–carbon batteries.

As an important bio-based chemical, methyl levulinate (ML) can be produced via enzymatic esterification of levulinic acid with methanol. A kinetic model is developed in this work based on the law of mass action and reaction reversibility, to investigate the effect of enzyme loading, alcohol/acid ratio and temperature on ML yield. Data analysis shows that newly developed binary regression is apparently more persuasive than the commonly used unitary regression. Kinetic study reveals: (1) rate constants of esterification/hydrolysis increase with increasing enzyme loading, while their ratio (equilibrium constant) remains invariant. (2) Methanol has no toxicity towards lipase, and hence, neither the rate constants of esterification/hydrolysis nor the equilibrium constant are affected by alcohol/acid ratio. (3) Both rate constants of esterification/hydrolysis and the equilibrium constant increase with temperature elevation, and their relationships agree with Arrhenius equation and Van't Hoff equation, respectively. (4) The esterification is endothermic and spontaneous. In total, the application of binary regression analysis for the developed model to study the enzymatic esterification kinetics is quite successful.

Folpet, a nonspecific sulfenimide fungicide, is widely used to protect crops against mildew. It can be dispersed and transported over long distances. The residence time of Folpet in the atmosphere depends on the oxidation processes initiated by atmospheric oxidants such as O3, OH and NO3 radicals. In this study, the reactions of Folpet with gas-phase O3, OH and NO3 radicals were investigated via quantum chemical calculation methods, which can effectively provide information about the reaction intermediates and pathways. The obtained results show that the room-temperature rate constants of the reactions between Folpet and OH radicals, NO3 radicals and O3 are about 3.69 × 10−14, 5.40 × 10−15, and 1.73 × 10−22 cm3 per molecule per s at 298 K, respectively. Considering the oxidant concentration in the atmosphere, Folpet seems to be mainly scavenged by NO3 radicals, especially at night. This study can contribute to a better understanding of the atmospheric fate of Folpet, elucidating a significant impact of NO3 radicals on its degradation process in comparison with other oxidants such as O3 and OH radicals.

The current research study deals with the design and investigation of novel bioinspired and biocompatible GO-COOH decorated hybrid polymeric scaffolds with nanofibrous architecture as biomaterials with highly appropriate features for functional restoration of damaged tissue. Gelatin and alginate, two biobased-polymers with excellent biocompatibility, high microenvironment biomimicry and ability for proper guidance of cell development in combination with carboxylated graphene oxide (GO-COOH), embody the matrix of electrospun hybrid scaffolds. The underlying principle is based on various types of interactions that can take place between the functionalities of the system's entities (proved by DLS) and their synergy in improving the structural integrity, mechanical tailorability and biological performances of the new nanofibrous GO-COOH decorated hybrid scaffolds. The nanofibrous structure along with the presence of GO-COOH are established by SEM. The new covalent bonds formed between various functionalities of the protein-polysaccharide-GO-COOH system are proved by FTIR and XPS. The physico-chemical state of GO-COOH lattices within the hybrid structures is investigated by Raman spectrometry. The interpenetrated network of bicomponent structures determines a 10-fold increase of Young's modulus as compared to monocomponent counterparts while the dispersion of GO-COOH significantly increases the elasticity of materials. The biological results (MTT and LDH assays) indicate a good cytocompatibility of crosslinked bicomponent AGS scaffolds; the metabolic cellular activity is substantially improved following the GO-COOH addition, suggesting that GO-COOH can support the cell adhesion, growth and proliferation.

Piezoelectric materials, which can convert energy between electrical and mechanical forms, are widely used in modern industry. (K,Na)NbO3-based ceramics have attracted extensive attention due to their excellent performance characteristics among the lead-free materials. Piezoelectric properties are closely related to ferroelectric domain structures including the domain morphology and domain wall motion. However, time dependence of ferroelectric domains in (K,Na)NbO3-based ceramics has barely been studied. Here, we synthesized Li-doped KNN ceramics. The morphologies and crystallographic parameters of the domain structures were characterized. Two ferroelectric domains, the 60°/120° and 180° domains, were identified in the ceramic. Surprisingly, the domain structure changed naturally as time passed, and most of the change occurred in the 180° domain wall, while the 60°/120° domains remained nearly unchanged. Our results are different from those of previous studies, which showed that the non-180° domain wall was more prone to movement than the 180° domain wall.

Fast adoption of lithium-ion batteries (LIBs) for electric vehicles requires an effective LIB recycling process to recover the valuable battery components and alleviate the concerns over the disposal of hazardous waste. The retrieval efficiency of cathode materials in direct recycling of end-of-life (EOL) lithium-ion batteries is systematically studied using the Taguchi Design of Experiment (DoE) method for the first time. A mathematical regression model is also developed to predict the yield and guide the parameter selection. Alfred P. Sloan FoundationAlfred P. Sloan Foundation [G-2020-12651] Published version This work is partly funded by Alfred P. Sloan Foundation under Grant number G-2020-12651 to the funding agency area.

Herein, a novel temperature-sensitive magnetic composite (Fe3O4@SiO2@P(NIPAM-co-VI)/Cu2+) with a uniform core–shell–shell structure was successfully prepared via a layer-by-layer method. The resulting magnetic composite revealed good magnetic properties and remarkable affinity to papain with a maximum adsorption capacity of 199.17 mg g−1. The adsorption equilibrium data fitted the pseudo-second-order kinetic and Freundlich models well, and the major thermodynamics parameters indicated that adsorption was an endothermic and spontaneous process. Fe3O4@SiO2@P(NIPAM-co-VI)/Cu2+ could thermally protect papain, which is attributed to the reversible hydrophilic–hydrophobic transition of the composite at temperatures below and above the lower critical solution temperature. More importantly, the magnetic composite could be recycled at least six times without a remarkable loss in its adsorption capacity, and the process of adsorption and elution had no significant effect on the activity and structure of papain. This work could provide a novel separation method for papain without loss of its activity.

For improving the utilization efficiency of pesticides, we developed a novel pesticide delivery particle (YINCP@EC) with a core–shell structure based on yeast biochar, imidacloprid (IMI), ammonium bicarbonate (NH4HCO3), calcium alginate (CA), and ethyl cellulose (EC). Therein, yeast biochar, IMI and NH4HCO3 were absorbed in the network-structured of CA to obtain YINCP through hydrogen bonds. The resulting composite was granulated using an ion gelation technique and then coated with EC to form YINCP@EC. In this platform, yeast biochar serving as a photothermal agent can efficiently convert sunlight energy into thermal energy, thereby triggering NH4HCO3 decomposition into CO2 and NH3 that can break through the EC coating and facilitate IMI release. In addition, the influence of yeast biochar content, pH, and coexisting ions was systematically studied to evaluate the release behavior of IMI from YINCP@EC. Moreover, the hydrophobic EC shell endowed YINCP@EC with high stability in aqueous solution for at least 60 days. Consequently, this novel composite with simple preparation, low cost and remarkable photothermal-responsive properties has a huge application potential in agriculture.

The combination of zinc oxide (ZnO) and transition metal dichalcogenide (TMD) nanoparticles has higher photocatalytic efficiency and field emission performance than TMDs or ZnO, as well as significantly higher water cracking photocatalytic activity. By first-principles calculation, we investigated the structural and optoelectronic properties of the two-dimensional (2D) WS2/ZnO van der Waals (vdWs) heterostructure, and the regulation effect of biaxial strain. It is revealed that the conduction-band minimum (CBM) is lower than the reduction potential of water (EH+/H2 ≈ −4.44 eV), and the valence-band maximum (VBM) is lower than the oxidation potential (EO2/H2O ≈ −5.67 eV), thus the heterostructure is a good oxidant in the water decomposition process, but cannot match the requirements for water reduction. By applying a −2% biaxial strain, the CBM is elevated to a position higher than the reduction potential of water, then the 2D vdWs WS2/ZnO heterostructure becomes a good material for the application of water reduction and other photovoltaic and photocatalytic devices.

Hydrazine is a vital precursor used in several pharmaceuticals and pesticide industries and upon exposure can cause severe health hazards. Herein, a new AIEgen, tetraphenylethylene phthalimide (TPE-PMI), is synthesized in a one-step solvent-free mechanochemical approach exploiting the simple condensation between TPE-NH2 and phthalic anhydride and used for the selective and sensitive detection of hydrazine. TPE-PMI with an AIE-active TPE-moiety is non-emissive in the solid phase by design. Hydrazine performs the cleavage of TPE-PMI in a typical “Gabriel synthesis” pathway to release AIE-active TPE-NH2 in an aqueous solution to emit blue fluorescence. A gradual rise in fluorescence intensity at 462 nm was due to the increasing hydrazine concentration and TPE-PMI showed a linear relationship with hydrazine in the concentration range from 0.2 to 3 μM. The selectivity study confirmed that the probe is inert to amines, amino acids, metal anions, anions and even common oxidants and reductants. The detection limit is 6.4 ppb which is lower than the US Environmental Protection Agency standard (10 ppb). The practical utilities of TPE-PMI were successfully demonstrated through quantitative detection of hydrazine vapour on solid platforms like paper strips and TLC plates. Furthermore, on-site detection of hydrazine in the solid phase was demonstrated by spiking the soil samples with measured quantities of hydrazine and quantitation through image analysis. This cost-effective sensing tool was successfully utilized in in vitro detection of hydrazine in live HeLa cells.

Lutetium–yttrium oxyorthosilicate doped with cerium (LYSO:Ce) is a widely used scintillator, and the study of its nonlinear behavior under high excitation density is very significant owing to its direct influence on radiation measurements. Using a 266 nm ultraviolet laser to excite an LYSO:Ce crystal, the relationship between the photoluminescence (PL) light yield and excitation density was studied by Z scan experiments. The excitation threshold of the LYSO:Ce was obtained, which is about 2.3 J cm−3. Picosecond transient absorption of LYSO:Ce at 800 nm was obtained and used to analyze the dynamic process of carriers. The physical mechanism behind the nonlinearity was discussed and analyzed using the Forster dipole–dipole interaction model, and the interaction characteristic radius was obtained by fitting. This work can help us understand the nonlinearity phenomenon in scintillators and provide references for related radiation detection applications.

International audience; Six-membered-diaza ring of Cinnoline has been fused on Naphthalimide dye to give a donor-acceptor system called CinNapht. This red shifted fluorophore, that can be synthetised in gram scale, exhibits a large Stoke Shift and a fluorescence quantum yield up to 0.33. It is also characterized by a strong solvatochromic effect from green to red emission as well and can be used for bioimaging.

Phytosterol esters are functional compounds that can effectively reduce plasma cholesterol concentration, and have wide applications in the food industry. In this study, a simple and efficient enzymatic method was successfully applied to synthesize phytosterol oleic acid esters with fatty acids from high-oleic sunflower seed oil. Among the tested lipases, Candida rugosa lipase (CRL) exhibited higher catalytic activity in the esterification of phytosterols with fatty acids (oleic acid 84%) from high-oleic sunflower seed oil. Box–Behnken design and response surface methodology were used to investigate the influence of reaction factors on the conversion of phytosterols. The maximum conversion of phytosterols (96.8%) and yield of phytosterol esters (92%) could be obtained under optimal conditions: reaction temperature 50 °C, a molar ratio of phytosterols to fatty acids at 1 : 2.3, enzyme loading of 5.8%, isooctane volume of 2 mL and reaction time of 2 h. It was noteworthy that this enzymatic esterification method indeed expended a much shorter reaction time (2 h) than that observed in previous reports. In general, the enzymatic preparation of phytosterol oleic acid esters with fatty acids from high-oleic sunflower seed oil will be a simple and rapid method for producing unsaturated fatty acid esters of phytosterol with both higher oil solubility and oxidative stability, which is beneficial as functional food ingredients.

A novel electrochemical methodology for the growth of arrays of Ni and Co nanowires (NWs) with linear and non-linear varying micro-height gradient profiles (μHGPs), has been developed. The growth mechanism of these microstructures consists of a three-dimensional growth originating from the allowed electrical contact between the electrolyte and the edges of the cathode at the bottom side of porous alumina membranes. It has been shown that the morphology of these microstructures strongly depends on electrodeposition parameters like the cation material and concentration and the reduction potential. At constant reduction potentials, linear Ni μHGPs with trapezoid-like geometry are obtained, whereas deviations from this simple morphology are observed for Co μHGPs. In this regime, the μHGPs average inclination angle decreases for more negative reduction potential values, leading as a result to more laterally extended microstructures. Besides, more complex morphologies have been obtained by varying the reduction potential using a simple power function of time. Using this strategy allows us to accelerate or decelerate the reduction potential in order to change the μHGPs morphology, so to obtain convex- or concave-like profiles. This methodology is a novel and reliable strategy to synthesize μHGPs into porous alumina membranes with controlled and well-defined morphologies. Furthermore, the synthesized low dimensional asymmetrically loaded nanowired substrates with μHGPs are interesting for their application in micro-antennas for localized electromagnetic radiation, magnetic stray field gradients in microfluidic systems, non-reciprocal microwave absorption, and super-capacitive devices for which a very large surface area and controlled morphology are key requirements.

The structure-based design of some CDK2 inhibitors with a 3-(benzylidene)indolin-2-one scaffold as potential anticancer agents was realized. Target compounds were obtained as E/Z mixtures and were resolved to corresponding E- and Z-diastereomers. In silico studies using MOE 2019.01 software revealed better docking on the targeted enzyme for the Z-diastereomer compared to the E-one. A time-dependent kinetic isomerization study was carried out for the inversion of E/Z diastereomers in DMSO-d6 at room temperature, and were found to obey the first order kinetic reactions. Furthermore, a determination of the kinetic inter-conversion rate order by graphical analysis method and calculation of the rate constant and half-life of this kinetic process were carried out. For the prediction of the stability of the diastereomer(s), a good multiple regression equation was generated between the reaction rates of isomerization and some QM parameters with significant p value.

NMR-based metabolomics, which emerged along with mass spectrometry techniques, is the preferred method for studying metabolites in medical research and food industries. However, NMR techniques suffer from inherently low sensitivity, regardless of their superior reproducibility. To overcome this, we made two beneficial modifications: we detuned the probe to reach a position called "Spin Noise Tuning Optimum" (SNTO), and we replaced the conventional cylindrical 5 mm NMR tube with an electric field component-optimized shaped tube. We found that concerted use of both modifications can increase the sensitivity (signal to noise ratio per unit volume) and detection of metabolites and decrease the measurement time by order of magnitude. In this study, we demonstrate and discuss the achieved signal enhancement of metabolites on model non-human (bovine serum, amino acid standard mixture) and human urine samples.

The biocidal action mechanism of single element noble metal anisotropic nanoparticles has remained a perplexing challenge. Herein, we investigated the photogenerated anisotropic AgNP ROS production kinetics and each ROS species' direct impact on Gram-negative and Gram-positive bacteria. Three shapes (Triangular, Cubes, Rods) of AgNP with excellent morphology were fabricated via plasmon mediated synthesis. The results demonstrated a distinct bactericidal capacity of each NP shape where Ag-Tri outperformed Ag-Cub and Ag-Rod by displaying complete bacterial mutilation at a very low dose of 18 μg mL−1 for the shortest exposure time of 180 min. In contrast, Ag-Cub needed 66.6% higher NP concentration, while Ag-Rod was unable to achieve complete bacterial mutilation. In contrast to O2˙−, (Ag-Tri 69 ± 3.2, Ag-Cub 72 ± 2.9, Ag-Rod 68.5 ± 3.7 μM), the amount of ˙OH production was considerably lower (Ag-Tri 11 ± 1.6, Ag-Cub 10.4 ± 1.9, Ag-Rod 11.3 ± 2.2 μM), while 1O2 remained undetected for all NP shapes. Moreover, antimicrobial activity of selective ROS species revealed O2˙− as a dominant species among ROS. However, O2˙− was not found as a decisive factor in microbial mutilation. SEM images affirmed the significance of the specific geometrical shape and its resultant attachment to bacterial surface to be of paramount significance. The sharp-tip morphology with high-atom density active {111} facets played a pivotal role in physically deteriorating bacterial cells. Ag-Tri morphology in synchronization with ROS species assisted its wedging into the bacterial cell, translating into superior and multifaceted antibacterial performance.

In this study, a novel core@shell magnetic nanocomposite Fe3O4/CoFe-layered double hydroxide (Fe3O4@CoFe-LDH) was successfully synthesized by the co-precipitation method, and then employed as an efficient heterogeneous catalyst for activation of peroxymonosulfate (PMS) in removal of azo-dye acid orange 7 (AO7). The as-obtained nanocomposite was characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM) and vibrating sample magnetometer (VSM). The results from these characterizations showed Fe3O4@CoFe-LDH to possess good ferromagnetism and a perfect crystalline structure with a typical core@shell morphology. The system of Fe3O4@CoFe-LDH11/PMS (cobalt : iron molar ratio of 1 : 1) achieved 95.1% removal rate of AO7 (40 mg L−1) within 15 min under the optimized conditions, which outperformed bare Fe3O4 and raw CoFe-LDH11. Meanwhile, Fe3O4@CoFe-LDH11 displayed good adaptability in a wide pH range from 4 to 9 and relatively low PMS activation energy (39.9 kJ mol−1). The interference tests revealed HCO3− to possess the strongest restriction effect. Only 57.7% AO7 was removed when 10 mM HCO3− was introduced, which was ascribed to HCO3− not only serving as a radical scavenger, but also increasing the pH of the system. The radical quenching tests demonstrated SO4˙− as the dominant reactive species during the catalytic reaction. Based on X-ray photoelectron spectroscopy (XPS) analysis, the core structure of Fe3O4 served as an electron donor for accelerating the cycle of Co(II)/Co(III) at the active site of the LDH outer shell. Also, Fe3O4@CoFe-LDH exhibited outstanding stability and recyclability, and maintained high degradation efficiency of AO7 even after five cycles. In sum, the proposed magnetic Fe3O4@CoFe-LDH nanocomposite has great potential for remediation of wastewater contaminated with synthetic dyes.

A facile one-pot synthesis of amides from N-Alloc-, N-Boc-, and N-Cbz-protected amines has been described. The reactions involve the use of isocyanate intermediates, which are generated in situ in the presence of 2-chloropyridine and trifluoromethanesulfonyl anhydride, to react with Grignard reagents to produce the corresponding amides. Using this reaction protocol, a variety of N-Alloc-, N-Boc-, and N-Cbz-protected aliphatic amines and aryl amines were efficiently converted to amides with high yields. This method is highly effective for the synthesis of amides and offers a promising approach for facile amidation.

In recent times, tremendous efforts have been devoted to the efficient and cost-effective advancements of electrochemically active metal oxide nanomaterials. Here, we have synthesized a facile nanomaterial of ZnO@PdO/Pd by employing extracted fuel from E. cognata leaves following a hydrothermal route. The phyto-fueled ZnO@PdO/Pd nanomaterial was fabricated into a supercapacitor electrode and was scrutinized by galvanostatic charge–discharge, electrochemical impedance spectroscopy and cyclic voltammetry to evaluate its energy storage potential, and transport of electrons and conductivity. Substantial specific capacitance i.e., 178 F g−1 was obtained in the current study in aKOH electrolyte solution. A specific energy density of 3.7 W h Kg−1 was measured using the charge–discharge data. A high power density of 3718 W Kg−1 was observed for the ZnO@PdO/Pd electrode. Furthermore, the observed low internal resistance of 0.4 Ω suggested effective electron- and ion diffusion. Thus, the superb electrochemical behavior of the ZnO@PdO/Pd nanocomposite was exposed, as verified by the significant redox behavior shown by cyclic voltammetry and galvanostatic charge–discharge.

Due to the modern pursuit of the quality of life, science and technology have rapidly developed, resulting in higher requirements for various detection methods based on analytical technology. Herein, the development, fabrication, detection and application of paper-based microfluidic chips (μPAD) are summarized. We aim to provide a comprehensive understanding of paper chips, and then discuss challenges and future prospects in this field.

A novel microfluidic method of counting the number of particles while they are separated by a localized DC-dielectrophoresis force was presented. Liquid flow from a wide microchannel forces the to-be-detected particles to pass over a small orifice on a side wall of the sample input channel. A direct current (DC) voltage applied across the small orifice and a strong electric field gradient is generated at the corners of the orifice for dielectrophoretic particle separation. Particle counting is achieved by detecting the electric current change caused by the being-separated particle near the sensing orifice. In this way, particles can be separate and in situ counted at the same time. Numerical simulations show that particle separation is achieved at the edge of the sensing orifice where the strength of the electric field gradient is the largest. Separation and counting of polystyrene particles of two and three different sizes with 1 μm resolution were demonstrated experimentally.

In this study, two types of agricultural wastes, sugarcane bagasse (SB) and cassava root husks (CRHs), were used to fabricate biochars. The pristine biochars derived from SB and CRHs (SBB and CRHB, respectively) were modified using ZnO nanoparticles to generate modified biochars (SBB-ZnO and CRHB-ZnO, respectively) for the removal of Reactive Red 24 (RR24) from stimulated wastewater. Batch experiments were performed to evaluate the effects of ZnO nanoparticles' loading ratio, solution pH, contact time, and initial RR24 concentration on the RR24 adsorption capacity of biochars. The RR24 adsorption isotherm and kinetic data on SBB, SBB-ZnO3, CRHB, and CRHB-ZnO3 were analyzed. Results indicate that SB- and CRH-derived biochars with a ZnO nanoparticle loading ratio of 3 wt% could generate maximum adsorption capacities of RR24 thanks to the double growth on the BET surface of modified biochars. The RR24 adsorption capacities of CRHB-ZnO3 and SBB-ZnO3 reached 81.04 and 105.24 mg g−1, respectively, which were much higher than those of pristine CRHB and SBB (66.19 and 76.14, respectively) at an initial RR24 concentration of 250 mg L−1, pH 3, and contact time of 60 min. The adsorption of RR24 onto biochars agreed well with the pseudo-first-order model and the Langmuir isotherm. The RR24 adsorption capacity on modified biochars, which were reused after five adsorption–desorption cycles showed no insignificant drop. The main adsorption mechanisms of RR24 onto biochars were controlled by electrostatic interactions between biochars' surface positively charged functional groups with azo dye anions, pore filling, hydrogen bonding formation, and π–π interaction.

The α7 nicotinic acetylcholine receptor (α7-nAChR) is implicated in a variety of neurodegenerative and neuropsychiatric disorders, such as Alzheimer's disease (AD) and schizophrenia. The progress of these disorders can be studied using positron emission tomography (PET) with radiotracers for α7-nAChR. [18F]ASEM and [18F] para-ASEM (also referred to as [18F]DBT-10) are novel and potent α7-nAChR PET radiotracers which have successfully been used in human subjects and nonhuman primates, though further improvement of them is still a pressing task in the community of neurodegeneration research. In this work, we demonstrate the use of modern in silico techniques to predict the binding modes, binding strengths, and residence times for molecular PET tracers binding to proteins, using ASEM and DBT-10 as a showcase of the predictive and interpretational power of such techniques, in particular free energy perturbation theory. The corresponding compounds were synthesized and further tested by in vitro binding experiment for validation. Encouragingly, our in silico modeling can correctly predict the binding affinities of the ASEM analogues. The structure–activity relationships for the ortho- and para-substitutions are well explained at the atomistic level and provide structure-based guiding for the future development of PET tracers for α7-nAChR. A discussion is presented on the complementary use of in silico rational methods based on atomic and electronic principles for in vitro characterization of PET tracers.

A novel method was used to prepare a magnetic phenylene-based periodic mesoporous organosilica nanocomposite with yolk–shell structure (Fe3O4@YSPMO). The Fe3O4@YSPMO nanomaterial was prepared by using easily accessible pluronic-P123 and cetyltrimethylammonium bromide (CTAB) surfactants under basic conditions. This material was employed for effective immobilization of potassium perruthenate to prepare an Fe3O4@YSPMO@Ru nanocatalyst for the aerobic oxidation of alcohols. The physiochemical properties of the designed Fe3O4@YSPMO@Ru nanocomposite were studied using PXRD, FT-IR, TGA, SEM, TEM, ICP, VSM and XPS analyses. Fe3O4@YSPMO@Ru was effectively employed as a highly recoverable nanocatalyst in the selective aerobic oxidation of alcohols.