This article deals with the possibility of partial replacement of blast furnace slag with fly ash after denitrification by the Selective Non-Catalytic Reduction (SNCR) method in alkali-activated materials. In the experiment, the basic physical-mechanical properties and durability properties were tested, the hydration reaction was monitored in a calorimeter and infrared spectroscopy was performed. Results were compared between mixtures prepared with fly ash without denitrification and also with reference mixture based only on alkali-activated blast furnace slag. The basic result is the finding, that hybrid alkali-systems with fly ash after denitrification show similar trends as hybrid alkali-systems with fly ash without denitrification. The significant effect of fly ash is manifested especially in terms of resistance to freeze-thaw. The reactions in the calorimeter show a slower development of reactions with increasing replacement of slag by fly ash. In the case of testing resistance to leaching in demineralised water, a decrease of flexural strength was found, which corresponds to the conclusions of strength testing, that long-term deposition of bodies in water causes deterioration of mechanical properties.

Among the thermophysical properties, the surface / interfacial tension, viscosity and density / molar volume of liquid alloys are the key properties for the modelling of microstructural evolution during solidification. Therefore, only reliable input data can yield accurate predictions preventing the error propagation in numerical simulations of solidification related processes. Due to experimental difficulties related to reactivity of metallic melts at high temperatures, the measured data are often unreliable or even lacking. The application of containerless processing techniques either leads to a significant improvement of the accuracy or makes the measurement possible at all. On the other side, accurate model predicted property values could be used to compensate the missing data; otherwise, the experimental data are useful for the validation of theoretical models. The choice of models is particularly important for the surface, transport and structural properties of liquid alloys representing the two limiting cases of mixing, i.e. ordered and phase separating alloy systems. To this aim, the thermophysical properties of the Fe-Si and Cu-Pb systems were analysed and the connections with the peculiarities of their mixing behaviours are highlighted.

A Weyl semimetal is a novel crystal with low-energy electronic excitations that behave as Weyl fermions. It has received worldwide interest and was believed to have opened the next era of condensed matter physics after graphene and three-dimensional topological insulators. Howev-er, it is not easy to obtain a single large-size crystal because there are many nucleations in the preparation process. Here, a bottom-seed CVT growth method is proposed in this paper, and we acquired the large-size, high-quality NbAs single crystals up to 5x4x4 mm3 finally. X-ray diffrac-tion and STEM confirmed that they are tetragonal NbAs, which the key is to use seed crystal in vertical growth furnace. Notably, the photoelectric properties of the crystal are obtained under the existing conditions, which paves the way for the follow-up work.

Self-healing is the capability of materials to repair themselves after damage has occurred, usually by interaction between molecules or chains. Physical and chemical processes are applied for the preparation of self-healing systems. There are different approaches for these systems such as heterogeneous systems, shape memory effects, hydrogen bonding or covalent-bond interaction, diffusion and flow dynamics. Self-healing mechanisms can occur in particular by heat and light exposure or by reconnection without direct effect. The applications of these systems display an increasing trend in both R&D and industry sectors. Moreover, self-healing systems and their energy storage applications are currently getting great importance. This review aims to provide general information on recent developments in self-healing materials and their energy applications in view of the critical importance of self-healing systems for lithium-ion batteries (LIBs). In the first part of the review, an introduction about self-healing mechanisms and design strategies of self-healing materials is given. Then, selected important healing materials in the literature for the anodes of LIBs are mentioned in the second part. The results and future perspectives are stated in the conclusion section.

Solidification cracking is a major obstacle when joining dissimilar alloys using additive manufacturing. In this work, location-specific solidification cracking susceptibility has been investigated using an integrated computational materials engineering (ICME) approach for a graded alloy formed by mixing P91 steel and Inconel 740H superalloy. An alloy derived from a mixture of 26 wt.% P91 steel and 74 wt.% Inconel 740H, with high configurational and total entropy, was fabricated using wire-arc additive manufacturing. Microstructure characterization revealed intergranular solidification cracks, which increased in length along with the build height. With inputs from experiments, such as secondary dendrite arm spacing, the DICTRA (diffusion-controlled transformations) module within the Thermo-Calc software was used to model location-specific solidification cracking susceptibility. The top region, with the highest cooling rate, has the highest solidification cracking susceptibility and is in good agreement with the experimentally observed crack length. From Scheil simulations, it was deduced that pronounced segregation of Nb and Cu within the cracks increased the solidification range by suppressing the solidus temperature. The overall solidification cracking susceptibility and freezing range was highest for the 26 wt.% P91 alloy amongst the mixed compositions between P91 steel and 740H superalloy, proving that solidification characteristics play a major role in alloy design for additive manufacturing.

Current hydrogen production is based on the reforming process leading to the emission of pollutants; therefore, a substitute production method is imminently required. Water electrolysis is an ideal alternative for large-scale hydrogen production, as it does not produce any carbon-based pollutant byproducts. Production of green hydrogen from water electrolysis using intermittent sources (e.g., solar, eolic) would facilitate clean energy storage. However, the electrocatalysts currently required for water electrolysis are noble metals, making this potential option expensive and inaccessible for industrial applications. Therefore, there is a need to develop electrocatalysts based on earth-abundant and low-cost metals. Nickel-based electrocatalysts are a fitting alternative because they are economically accessible. Extensive research has focused on developing nickel-based electrocatalysts for hydrogen and oxygen evolution. Theoretical and experimental work have addressed the elucidation of these electrochemical processes and the role of heteroatoms, structure, and morphology. Even though some works tend to be contradictory, they have lit up the path for efficient nickel-based electrocatalysts. For these reasons, herein, a review of recent progress is presented.

Hyperactivation of Janus kinase (JAK)/signal transducer and activator of transcription 3 (STAT3) signaling is an attractive therapeutic target for tumor therapy. Herein, forty-eight novel meridianin derivatives were designed and synthesized, and their anti-tumor activity were evaluated in vitro both for activity optimization and structure-activity relationship (SAR) study. The results indicated that most derivatives exhibited significantly improved anti-tumor activity, especially for compound 6e. The compound 6e contains an isothiouronium linked by an alkyl chain consisting of 6 carbon atoms with IC50 ranging from 1.11 to 2.80 μM on various cancer cell lines. Consistently, 6e dose dependently induced the apoptosis of A549 and DU145 cells, in which STAT3 are constitutively active. Western blotting assays indicated that the phosphorylation levels of JAK1, JAK2 and STAT3 were inhibited by 6e at 5 μM without significant change in total STAT3 level. Moreover, 6e also suppressed the expressions of STAT3 downstream genes, including c-Myc, Cyclin D1 and Bcl-XL at 10 μM. An additional in vivo study revealed that 6e at the dose of 10 mg/kg could potently inhibit the DU145 xenograft tumor without obvious body-weight loss. These results clearly indicate that 6e could be a potential anti-tumor agent by targeting JAK/STAT3 signaling pathway.

Long-term changes in nanoparticles of copper-silver bimetallic systems on natural clinoptilolite obtained by ion exchange of Cu2+ and Ag+, and then reduced at different temperatures, have been studied. Even after storage under ambient conditions, XRD and UV-Vis diffuse reflectance spectra indicate the presence of nanospecies of reduced copper and silver. Scanning Electron Microscopy of aged bimetallic samples, reduced at the highest temperature (450oC) and the primary samples for their preparation, also aged, showed the presence of silver nanoparticles with a size of about 100 nm. They are formed in the initial ion-exchanged sample (without reduction) due to the degradation of Ag+ ions. The nanoparticles in the reduced sample are larger; in both samples they are evenly distributed over the surface. The presence of silver affects the stability and the mechanism of decomposition/oxidation of reduced copper nanospecies, and this stability is higher in bimetallic systems. The decomposition pattern of recently reduced species includes the formation of smaller nanoparticles and few-atomic clusters. This can occur, preceding the complete oxidation of Cu to ions. Quasi-colloidal silver, which is present in fresh bimetallic samples reduced at lower temperatures, transforms after aging into Ag8 clusters, which indicates the stability of these nanospecies on natural clinoptilolite.

Bare titania and metal promoted TiO2 catalysts were employed in the treatment of nitrates, which are ubiquitous pollutants of wastewater. The results show that the process can be carried out under visible light (from white light LED lamp) and, in the best case, 23.5% conversion of nitrate was obtained over 4 hours with full selectivity towards N2 by employing 0.1 mol% Ag/TiO2 prepared by flame spray pyrolysis. Moreover, the performance was worse when testing the same catalysts with tap water (11.3% conversion), due to the more complex composition of the matrix. At last, it was found that the photoreduction of nitrate can be effectively performed in combina-tion with the photo-oxidation of ammonium without loss in the activity, opening to the possi-bility to treat highly polluted wastewater with a single process. The latter treatment employs the two contaminants simultaneously as electron and holes scavengers, with very good selectiv-ity, in a completely new process that we may call Photo-Selective Catalytic Reduction (Pho-to-SCR).

Influence of Joule heating on magnetic properties, giant magnetoimpedance (GMI) effect and domain wall (DW) dynamics of Fe75B9Si12C4 glass-coated microwires was studied. A remarkable increase in GMI ratio is observed in Joule heated samples. The hysteresis loops of Joule heated samples maintain a rectangular shape, while a slight decrease in coercivity after Joule heating is observed. On the other hand, a modification of MOKE hysteresis loops is observed upon Joule heating. Additionally, DW dynamics improvement after Joule heating is observed. The observed GMI ratio improvement along with the change in MOKE loops and DW dynamics improvement has been discussed considering magnetic anisotropy induced by Oersted magnetic field in the surface layer during Joule heating and the internal stress relaxation. A remarkable GMI ratio im-provement observed in Fe-rich Joule-heated microwires with a rectangular hysteresis loop and fast DW propagation, together with the fact that Fe is a more common and less expensive metal than Co, makes them suitable for use in magnetic sensors.

In this review paper, an overview of the application of n-type 4H-SiC Schottky barrier diodes (SBDs) as radiation detectors is given. We have chosen 4H-SiC SBDs among other semiconductor devices such as PiN diodes or metal-oxide-semiconductor (MOS) structures, as significant progress has been achieved in radiation detection applications of SBDs in the last decade. Here, we present the recent advances at all key stages in the application of 4H-SiC SBDs as radiation detectors, namely: SBDs fabrication, electrical characterization of SBDs, and their radiation response. Main achievements are highlighted, and main challenges are discussed.

An overview of the chemical compounds forming the rare smectic T phases is cited with references to the historical context. Thermodynamics (transition temperatures, enthalpies) along with the factors (stereochemical constraints, electrostatic interactions, aliphatic chain stacking, intermolecular forces) contributing to the adoption of tetragonal scaffolds are also discussed. Characteristic optical microscopy textures and x-rays diffraction patterns are presented. In parallel, a comparison of the geometrical parameters such as distances between atoms, molecular areas, volumes, and lattice parameters with the closest two-dimensional and three-dimensional organizations, is performed.

Smart materials represent an elegant class of (macro)-molecules endowed with the ability to react to chemical/physical changes in the environment. Herein, we prepared new photo responsive azobenzenes possessing halogen bond donor groups. The X-ray structures of two molecules highlight supramolecular organizations governed by unusual noncovalent bonds. In azo dye I-azo-NO2, the nitro group is engaged in orthogonal H···O···I halogen and hydrogen bonding, linking the units in parallel undulating chains. As far as compound I-azo-NH-MMA is concerned, a non-centrosymmetric pattern is formed due to a very rare I···π interaction involving the alkene group supplemented by hydrogen bonds. The Cambridge Structural Database contains only four structures showing the same I···CH₂=C contact. For all compounds, an ¹⁹F NMR spectroscopic analysis confirms the formation of halogen bonds in solution through a recognition process with chloride anion, and the reversible photo-responsiveness is demonstrated upon exposing a solution to UV light irradiation. Finally, the intermediate I-azo-NH2 also shows a pronounced color change due to pH variation. These azobenzenes are thereby attractive building blocks to design future multi-stimuli responsive materials for highly functional devices.

Core-shell structured magnetic nanoparticles combine hard and a soft phases to improve energy efficiency. The mutual interaction of the two phases can lead to the exchange spring effect leading to higher magnetic energy. In this regard, synthesis of Nd2Fe14B based core-shell structured powders have proven to be elusive due to the relatively reactive nature of this phase. In this study, a process has been established for successfully coating the surface of Nd2Fe14B powders with FeCo layer using galvanic displacement method. Initially, a binary phase magnetic powder was synthesized containing Nd2Fe14B and Nd2Fe17 phase. Subsequently, the powders were coated using a Co precursor at 303 K. During coating the metastable Nd2Fe17 phase was dissolved and the Fe ions were released into the solution. Subsequently, the Fe ions deposited together with the Co ions on the surface of Nd2Fe14B powder to form a FeCo shell. The deposited layer thickness and composition was confirmed using TEM analysis.

Abstract: Scavenging of electrogenerated superoxide radical anion (O2•−) by pyrogallol (PyH3) was investigated on the basis of cyclic voltammetry and in situ electrolytic electron spin resonance spectrum in N,N-dimethylformamide with the aid of density functional theory (DFT) calculations. Quasi-reversible dioxygen/O2•− redox coupe was modified by the presence of PyH3, suggesting that O2•− was scavenged by PyH3 through proton-coupled electron transfer (PCET) involving two proton transfer and one electron transfer. The DFT calculation suggested that the formation of hydrogen bond (HB) complex and the subsequent concerted-two-proton coupled electron transfer (2PCET) characterized by catechol moiety in PyH3 is plausible mechanism which embodies the superior kinetics of the O2•− scavenging by PyH3 as shown in the electrochemical results. Furthermore, it was clarified that three hydroxyl groups of PyH3 promote the formation of prereactive HB complex, in comparative analyses using related compounds, resulting the promotion of the O2•− scavenging.

Simultaneous extraction of trypsin inhibitors and soy isoflavones from soybean meal was investigated using the non-destructive phytochemical extraction process, namely aqueous micellar system. The ethoxylated aliphatic alcohols Genapol X-080, Tergitol 15-S-7, and Tergitol 15-S-9, all non-toxic and biodegradable surfactants, were assessed as potential extractants. A Box-Behnken multifactorial design with the application of the Derringer desirability was used to determine the conditions that maximized the trypsin inhibitors and isoflavone extraction while minimizing the protein extraction. The optimum condition of 5% m/m of surfactant in 50 mM aqueous sodium citrate solution pH 4.5, at 45 °C for 45 min, was established for the three surfactants. The novel methodology would allow the extraction of the main soybean antinutritional factors, trypsin inhibitors, and the valuable isoflavones, preserving the nutritional quality of the treated material. This represents a sustainable alternative methodology for industrial purposes due to its low cost, biodegradability, non-toxicity, and easy scaling up.

In the present manuscript, we report new insights into the concept of (a)synchronicity in Diels-Alder (DA) reactions in the framework of the reaction force analysis, in conjunction with natural population calculations and atomic resolution of energy derivatives along the intrinsic reaction coordinate (IRC) path. Our findings suggest that the DA reaction transitions between a preferentially concerted mechanism to a stepwise one in a 0.10 Å window of synchronicity indices, ranging from 0.90 to 1.00 Å. We have also shown that the relative position of the global minimum of the reaction force constant with respect to the TS is an alternative and quantifiable indicator of the (a)synchronicity in DA reactions. Moreover, the atomic resolution of energy derivatives reveals that the mechanism of the DA reaction involves two inner elementary processes associated with the formation of each of the two C-C bonds. This resolution goes on to indicate that, in asynchronous reactions, the driving and retarding components of the reaction force are mostly due the fast and slow-forming C-C bonds (elementary process) respectively, while in synchronous ones both elementary processes retard and drive the process concomitantly and equivalently.

Surimi-based products occupy an important position in the aquatic product processing industry. To enhance the quality and flavor of surimi-based products, the effects of pre-emulsified safflower seed oil on the texture, water-holding capacity (WHC), microstructure, and flavor of Nemipterus virgatus surimi gel was evaluated. The texture and whiteness of gel were improved, and the WHC increased (P < 0.05) as the content of safflower seed oil increased up to 2 mL per 100 g surimi. Furthermore, the drops of pre-emulsified safflower seed oils with an average diameter of less than 0.10 μm were evenly distributed in gel matrix. Microstructure and infrared spectroscopy analyses indicated that low-content pre-emulsified safflower seed oil acted as filler particles to occupy void spaces, resulting in gel exhibiting a dense network structure. Volatile analysis showed the gel containing pre-emulsified oil enriched volatile compounds, mainly resulting from oxidation and decomposition of oils by the activation of lipoxygenase, which synergistically contributes to unique flavors of gel. Consequently, low-content pre-emulsified safflower seed oil can used to enhance the quality and flavor of N. virgatus surimi-based products. These findings are especially relevant to the current growing interest in low-fat and high-protein diets.

Mixed cadmium tellurides – cadmium sulfides thin layers were formed on the polyamide PA 6. Monotelluropentathionic acid (H2TeS4O6) was used as precursor of tellurium and sulfur. We applied a low-temperature, nontoxic and cost-effective SILAR method. Cadmium telluride (CdTe) and sulfide (CdS) layers were formed through consecutive reactions of sorbed/diffused chalcogens species from telluropentathionate anion (TeS4O62–) with functional groups of polyamide and alkaline cadmium sulfate. The pseudo-second-order rate and Elovich kinetic models best fitted to quantify an uptake of chalcogens and cadmium on PA6. The effects of chalcogens and Cd on the structure and optical properties of PA6 were characterized using UV/Vis and IR spectra. The clear changes of these properties found in dependence on the concentration and exposure time in precursor's solutions. Fourier transform infrared spectroscopy and an ultraviolet-visible spectroscopy were applied in order to evaluate the effect of the chalcogens having particles on the changes in structure of polyamide 6 films depending on the exposure time in the solution of the chalcogens precursor and its concentration. The optical band gap energy of formed layers was found to be in the order of 1.52–2.36 eV. Studies of scanning electron microscopy and atomic force microscopy reveal that the diameter of the average grain is about 30 nm. The grains are conical in shape and unevenly distributed all over the surface of the substrate.

Although the dry ice method used to synthesize exfoliated graphite/graphene is little known and used, it has significant advantages over others: it is low cost, simple, and a large quantity of material can be obtained using some inorganic and highly available acids (which can be reused). Despite the above advantages, the main reason for its incipient development is the resulting presence of magnesium oxide in the final product. In the present work, three different treat-ments were tested to remove this remnant using some acid chemical leaching processes, making use of hydrochloric acid, aqua regia, and piranha solution. Based on the experimental evidence, it was found that using aqua regia and combining the leaching process with mechanical milling was the most efficient way of removing such a remnant, the residue being only 0.9 wt.%. This value is low when compared to that obtained with the other acid leaching solutions and purifi-cation process (2.8 - 29.6 wt.%). A mandatory high-energy mechanical milling stage was neces-sary during this treatment, in order to expose and dissolve the highly insoluble oxide without secondary chemical reactions on the graphenes. High-energy mechanical milling is an effective route to exfoliate graphite/graphene, which allows the magnesium oxide to be more susceptible to acid treatment. The obtained surface area was 504 m2g-1; this high value resulting from the in-tense exfoliation can potentiate the use of this material for a wide variety of applications.

Ion-exchange membranes (IEMs) are widely used in desalination, waste water treatment, food, energy production and other applications. There is a strong demand for cost-effective IEMs characterized by high selective transport of ions of a certain sign of charge. In this paper, we simulate the experimental results of V. Sarapulova et al. (IJMS 2021) on the modification of an inexpensive anion-exchange membrane (CJMA-7, Hefei Chemjoy Polymer Materials Co. Ltd., China) with a perfluorosulfonated ionomer (PFSI). The modification was made in several stages including keeping the membrane at a low temperature, applying a PFSI solution on its surface, and subsequent drying it at an elevated temperature. We apply the known microheterogeneous model with some new amendments to simulate each stage of the membrane modification. It has been shown that the PFSI film formed on the membrane-substrate does not affect significantly its properties due to the small thickness of the film (4 m) and similar properties of the film and substrate. The main effect is caused by the fact that PFSI material “clogs” the macropores of the CJMA-7 membrane, thereby blocking the transport of coions through the membrane. In this case, the membrane microporous gel phase, which has a high selectivity to counterions, remains the primary pathway for both counterions and coions. Due to the above modification of the CJMA-7 membrane, the coion (Na+) transport number in the membrane equilibrated with 1 M NaCl solution decreased from 0.11 to 0.03. Thus, the modified membrane becomes comparable in its transport characteristics with more expensive IEMs available on the market.

Numerical calculations of ultraviolet to near-infrared absorption spectra by cadmium selenide quantum dots (CdSe QDs) doped in anodic aluminum oxide pores were performed using a finite-difference time-domain model. The height, diameter, and periodic spacing of the pores were optimized. Light absorption by the dots was enhanced by increasing the height and decreasing the diameter of the pores. When the height was less than 1 μm, visible light absorption was enhanced as the spacing was reduced from 400 nm to 100 nm. No enhancement was observed for heights greater than 6 μm. Finally, the optical mode coupling of the aluminum oxide and the quantum dots was enhanced by decreasing the pore diameter and periodic spacing, and increasing the height. Laser ablation verified light absorption enhancement by the CdSe QDs. The experiment verified the improvement of the laser-induced damage ability with wavelength of 355-nm after aluminum alloy 6061 coated with functional films, which was fabricated based on numerical calculations.

Lung cancer (LC) is one of the leading causes of cancer occurrence and mortality worldwide. Treatment of patients with advanced and metastatic LC presents a significant challenge as malignant cells use different mechanisms to resist chemotherapy. Drug resistance (DR) is a complex process that occurs due to a variety of genetic and acquired factors. Identifying the mechanisms underlying DR in LC patients and possible therapeutic alternatives for more efficient therapy is a central goal of LC research. Advances in nanotechnology resulted in the development of targeted and multifunctional nanoscale drug constructs. The possible modulation of the components of nanomedicine, their surface functionalization, and encapsulation of various active therapeutics provide promising tools to bypass crucial biological barriers. These attributes enhance the delivery of multiple therapeutic agents directly to the tumor microenvironment (TME), resulting in reversal of LC resistance to anticancer treatment. This review provides a broad framework for understanding the different molecular mechanisms of DR in lung cancer; presents novel nanomedicine therapeutics aimed to improve the efficacy of treatment of various forms of resistant LC; outlines current challenges in using nanotechnology for reversing DR; and discusses the future directions for clinical application of nanomedicine in management of LC resistance.

Currently, old-style personal medicare techniques rely mostly on traditional methods, such as cumbersome tools and complicated processes, which can be time-consuming and inconvenient in some circumstances. Furthermore, such old methods need the use of heavy equipment, blood draws, and traditional bench-top testing procedures. Invasive ways of acquiring test samples can potentially cause patients discomfort and anguish. Wearable sensors, on the other hand, may be attached to numerous body areas to capture diverse biochemical and physiological characteristics as a developing analytical tool. Physical, chemical, and biological data transferred via the skin is used to monitor health in various circumstances. Wearable sensors can assess the aberrant conditions of the physical or chemical components of the human body in real-time, exposing the body state in time, thanks to unintrusive sampling and high accuracy. Most commercially available wearable gadgets are mechanically hard components attached to bands and worn on the wrist, with form factors ultimately constrained by the size and weight of the batteries required for the power supply. Wearable gadgets with “skin-like” qualities are a new type of automation that is only starting to make its way out of research labs and into pre-commercial prototypes. In this paper, we studied the recent advancement in battery-powered wearable sensors established on optical phenomena and skin-like battery-free sensors which brings a breakthrough in wearable sensing automation.

Recently, electrocatalysts for oxygen reduction reactions (ORRs) as well as oxygen evolution reactions (OERs) hinged on electrospun nanofiber composites have attracted wide research attention. Transition metal elements and heteroatomic doping are important methods used to enhance their catalytic performances. Lately, the construction of electrocatalysts based on metal-organic framework (MOF) electrospun nanofibers has become a research hotspot. In this work, bimetallic NixCoy-ZIF nanocrystals were synthesized in an aqueous solution, followed by NixCoy-ZIF/PAN electrospun nanofiber precursors, which were prepared by a simple electrospinning method. Bimetal (Ni-Co) porous carbon nanofiber catalysts doped with nitrogen, oxygen, and sulfur elements were obtained at high-temperature carbonization treatment in different atmospheres (Ar, Air, and H2S), respectively. The morphological properties, structures, and composition were characterized by SEM, TEM, SAED, XRD, and XPS. Also, the specific surface area of materials and their pore size distribution was characterized by BET. Linear sweep voltammetry curves investigated catalyst performances towards oxygen reduction and evolution reactions. Importantly, Ni1Co2-ZIFs/PAN-Ar yielded the best ORR activity, whereas Ni1Co1-ZIFs/PAN-Air exhibited the best OER performance. This work provides significant guidance for the preparation and characterization of multi-doped porous carbon nanofibers carbonized in different atmospheres.

The photocatalytic degradation of two quinolone-type antibiotics (ciprofloxacin and levofloxacin) in aqueous solution was studied, using catalysts based on ZnO nanoparticles, which were synthesized by a thermal procedure. The efficiency of ZnO was subsequently optimized by incorporating different co-catalysts of gC3N4, reduced graphene oxide and nanoparticles of gold. The catalysts were fully characterized by electron microscopy (TEM and SEM), XPS, XRD, Raman, and BET surface area. The most efficient catalyst was 10%Au@ZnONPs-3%rGO-3%gC3N4, allowing to obtain degradations of both pollutants above 96%. This catalyst has the largest specific area, and its activity has been related to a synergistic effect, involving factors as relevant as the surface of the material and the ability to absorb radiation in the visible region, mainly produced by the incorporation of rGO and gC3N4 to the semiconductor. The use of different scavengers during the catalytic process, was used to establish the possible photodegradation mechanism of both antibiotics.

We present a simple strategy to generate a family of carbon dot/iron oxide nanoparticles (C/Fe-NPs) that relies on the thermal decomposition of iron (III) acetylacetonate in the presence of a highly fluorescent carbon-rich precursor, while polyethylene glycol serves as the passivation agent. By varying the molar ratio of the reactants, a series of C/Fe-NPs have been synthesized with tuneable elemental composition in terms of C, H, O, N, Fe. The quantum yield is enhanced from 6% to 9% as the carbon content increases from 27% to 36%, while the room temperature saturation magnetization is improved from 4.1 emu/g to 17.7 emu/g as the iron content is enriched from 17 to 31%. In addition, the C/Fe-NPs show excellent antimicrobial properties, minimal cytotoxicity and demonstrate promising bioimaging capabilities, thus showing great potential for the development of advanced diagnostic tools.

Synthetic cannabinoids are a series of synthetic substances that mimic the effects of natural cannabinoids and produce a much stronger toxicity than natural cannabinoids, which have become the most abused family of new psychoactive substances. A solid-phase extractive-liquid chromatography-triple quadrupole/linear ion trap mass spectrometry method was developed to determine 11 synthetic cannabinoids in rat urine. The factors affecting recovery were optimized, and Oasis HLB was selected to extract synthetic cannabinoids simultaneously. The results showed that the linear correlation coefficients of the synthetic cannabinoids ranged from 0.993 to 0.999, and the limit of quantitation ranged from 0.01 to 0.1 ng/mL, and the spiked recoveries ranged from 69.90% to 118.39%. This method has the advantages of good purification ability, simple operation, and good reproducibility, and can be used for the high sensitivity analysis of various synthetic cannabinoids in urine.

The dependence of the critical temperature $T_c$ of high-temperature superconductors of various families on their composition and structure is proposed. A clear dependence of the critical temperature of high-temperature superconductors (hydrides, Hg- and Y-based cuprates) on the serial number of the constituent elements, their valence and crystal lattice structure has been revealed. For cuprates, it is shown that it is possible to obtain even higher temperatures of superconducting transitions at normal pressure by implanting mercury atoms into the crystal lattice of cuprate.

A quantitative method is proposed to determine of Stone-Wales defects for carbon nanostructures with sp2 hybridization of carbon atoms. The technique is based on the diene synthesis reaction (Diels-Alder reaction). The proposed method was used to determine Stone-Wales defects in the few-layer graphene (FLG) nanostructures synthesized by the self-propagating high-temperature synthesis (SHS) process, in reduced graphene oxide (rGO) synthesized based on the method of Hammers and in the single-walled carbon nanotubes (SWCNT) TUBAL trademark, Russia. Our research has shown that the structure of FLG is free of Stone-Wales defects, while the surface concentration of Stone-Wales defects in TUBAL carbon nanotubes is 1.1×10-5 mol/m2 and 3.6×10-5 mol/m2 for rGO.

Calcium dihydrogen phosphate monohydrate [Ca(H2PO4)2·H2O] (a fertilizer) was successfully synthesized by the recrystallization process by using a prepared triple superphosphate (TSP) that derived from oyster shell waste as starting material. This bio-green, eco-friendly process to produce an important fertilizer can promote a sustainable society. The shell-waste-derived TSP was dissolved in distilled water and kept at 30, 50, and 80 °C. Non-soluble powder and TSP solution were obtained. The TSP solution fraction were then dried and the recrystallized products (RCP30, RCP50, and RCP80) were obtained and confirmed as Ca(H2PO4)2·H2O. Whereas the non-soluble products (NSP30, NSP50, and NSP80) were observed as calcium hydrogen phosphate dihydrate (CaHPO4·2H2O). The recrystallized yields of RCP30, RCP50, and RCP80 were found to be 51.0%, 49.6%, and 46.3%, whereas the soluble percentages were 98.72%, 99.16%, and 96.63%, respectively. RCP30 shows different morphological plate sizes, while RCP50 and RCP80 present the coagulate crystal plates. X-ray diffractograms confirm the formation of both the NSP and RCP. The infrared adsorption spectra confirmed the vibrational characteristics of HPO42‒, H2PO4‒ and H2O existed in CaHPO4·2H2O and Ca(H2PO4)2·H2O. Three thermal dehydration steps of Ca(H2PO4)2·H2O (physisorbed water, polycondensation, and re-polycondensation) were observed. Ca(H2PO4)2 and CaH2P2O7 are the thermodecomposed products from the first and second steps, whereas the final product is CaP2O6.

For the first time, few-layer graphene (FLG) nanosheets were synthesized by the method of self-propagating high-temperature synthesis (SHS) from biopolymers (starch and lignin). We suggested that biopolymers (lignin, tree bark) and polysaccharides, in particular starch, could be an acceptable source of native cycles for the SHS process. The carbonization of biopolymers under the conditions of the SHS process was chosen as the basic method of synthesis. Chemical reactions, under the conditions of the SHS process, proceed according to a specific mechanism of nonsothermal branched-chain processes, which are characterized by the joint action of two fundamentally different process-accelerating factors - avalanche reproduction of active intermediate particles and self-heating. The method of obtaining FLG nanosheets included the thermal destruction of hydrocarbons in a mixture with an oxidizing agent. We used biopolymers as hydrocarbons and ammonium nitrate as an oxidizing agent. Thermal destruction was carried out in the mode of SHS, heating the mixture in a vessel at a speed of 20–30 oC/min to 150-200 oC and keeping at this temperature for 15–20 min with the discharge of excess gases into atmosphere. A combination of spectrometric research methods, supplemented by electron microscopy data, has shown that the particles of the carbonated product powder in their morphometric and physical parameters correspond to FLG nanosheets. An X-ray diffraction analysis of the indicated FLG nanosheets was carried out, which showed the absence of formations with a graphite crystal structure in the final material. The surface morphology was also studied and the features of the IR absorption of FLG nanosheets were analyzed. It is shown that the developed SHS method makes it possible to obtain FLG nanosheets with linear dimensions of tens of microns and a thickness of not more than 1-5 graphene layers (several graphene layers).

The alkaloid tazopsine 1 was introduced in the late 2000's as a novel antiplasmodial hit compound active against Plasmodium falciparum hepatic stages, with potential to develop prophylactic drugs based on this novel chemical scaffold. However, the structural determinants of tazopsine 1 bioactivity, together with the exact definition of the pharmacophore, remained elusive, impeding further development. We found that the antitussive drug dextromethorphan (DXM) 3, although lacking the complex pattern of stereospecific functionalization of the natural hit, was harboring significant antiplasmodial activity in vitro despite suboptimal prophylactic activity in a murine model of malaria, which precluded its direct repurposing against malaria. The targeted N-alkylation of nor-DXM 15 delivered a small library of analogues with greatly improved activity over DXM 3 against P. falciparum asexual stages. Amongst these, N-2’-pyrrolylmethyl-nor-DXM 16i showed a 2- to 36-fold superior inhibitory potency compared to tazopsine 1 and DXM 3 against parasite liver and blood stages, with 760 ± 130 nM and 2.1 ± 0.4 µM IC50 values, respectively, as well as liver/blood phase selectivity of 2.8. Furthermore, cpd. 16i showed a 5 to 8-fold increase of activity relatively to DXM 3 against P. falciparum stages I-II and V gametocytes, with 18.5 µM and 13.2 µM IC50 values, respectively. Cpd. 16i can thus be considered a promising novel hit compound against malaria in the ent-morphinan series with putative pan-cycle activity, paving the way for further therapeutic development (e. g., investigation of its prophylactic activity in a mouse model of malaria).

In this work, a novel heterojunction based on ZnSnO3/ZnO nanofibers was prepared using electrospinning method. The crystal, structural and surface compositional properties of sample based on ZnSnO3 and ZnSnO3/ZnO composite nanofibers were investigated by X-ray diffractometer (XRD), Scanning electron microscope (SEM), X-ray photoelectron spectrometer (XPS) and Brunauer-Emmett-Teller (BET). Compared to pure ZnSnO3 nanofibers, the ZnSnO3/ZnO heterostructure nanofibers display high sensitivity and selectivity response with fast response towards ethanol gas at low operational temperature. The sensitivity response of sensor based on ZnSnO3/ZnO composite nanofibers were 19.6 towards 50 ppm ethanol gas at 225°C, which was about 1.5 times superior than that of pure ZnSnO3 nanofibers, which can be owed mainly to the presence of oxygen vacancies and the synergistic effect between ZnSnO3 and ZnO.

This study provides a novel method to prepare metal-ceramic composites from magnetically selected iron ore using microwave heating. By introducing three different microwave susceptors (Activated Carbon, SiC, and a mixture of Activated Carbon and SiC) during the microwave process, effective control of the ratio of metallic and ceramic phases has been achieved easily. The effects of the three susceptors on the microstructure of the metal-ceramics and the related reaction mechanisms were also investigated in detail. The results show that the metal phase (Fe) and ceramic phase (Fe2SiO4, FeAl2O4) can be maintained, but the metal phase to ceramic phase changed significantly. In particular, the microstructures appeared as well-distributed nanosheet structures with diameters of ~400 nm and thicknesses of ~20 nm when SiC was used as the microwave susceptor.

There are various biomaterials in nature, but none fulfills all the requirements. Cellulose, eco-friendly material-based biopolymers, have been advanced biomedicine to satisfy most market demand and circumvent many ecological concerns. This review aims to present an overview of the state of the art in cellulose's knowledge and technical biomedical applications. It included an extensive bibliography of recent research findings for fundamental and applied investigations. The chemical structure of cellulose allows modifications and simple conjugation with several materials, including nanoparticles, without tedious efforts. Cellulose-based materials were used for biomedicine applications such as antibacterial agents, antifouling, wound healing, drug delivery, tissue engineering, and bone regeneration. They advanced the applications to be cheap, biocompatible, biodegradable, easy for shaping and processing into different forms, with suitable chemical, mechanical and physical properties.

Triglycerides of waste cooking oil reacted with methanol in refluxing toluene to yield mixtures of diglycerides, monoglycerides and fatty acid methyl esters (FAMEs) in the presence of 20% (w/w) catalyst/oil using the hydrophilic sulfonated silica (SiO₂-SO₃H) catalyst alone or with the addition of 10% (w/w) co-catalyst/oil [(Bun4N)](BF₄) or Aliquat 336]. The addition of the ammonium salts to the catalyst lead to a decrease in the amounts of diglycerides in the products, but the concentrations of monoglycerides increased. Mixtures of [(Bun4N)](BF4)/catalyst were superior to catalyst alone or Aliquat 336/catalyst for promoting the production of mixtures with high concentrations of FAMEs. The same experiments were repeated using DMSO as the solvent. The use of the more polar solvent resulted in excellent conversion of the triglycerides to FAME esters with all three-catalyst media. A simplified mechanism is presented to account for the experimental results.

Spider toxin SNX-482 is a cysteine-rich peptide that interferes with calcium channel activity by binding to voltage-sensing domains of CaV2.3 subtype. Two general binding mechanisms are present in nature: direct binding from the aqueous phase or through lateral diffusion from the membrane, the so-called reduction in dimensionality mechanism. In this work, via coarse-grained and atomistic molecular dynamics simulations, we have systematically studied the spontaneous partitioning of SNX-482 with membranes of different anionic compositions and explored via diffusional analysis both binding mechanisms. Our simulations revealed a conserved protein patch that inserts within the membrane, a preference for binding towards partially negatively charged membranes, and that electrostatics drives membrane binding. Finally, diffusivity calculations showed that the toxin diffusion along the membrane plane is an order of magnitude slower than the aqueous phase suggesting that the critical factor in determin-ing the SNX-482-CaV2.3 binding mechanism is the affinity between the membrane and SNX-482

In the recent years, Cannabis and hemp-based products have become increasingly popular for various applications ranging from recreational use, edibles, beverages to health care products and medicines. The rapid detection and differentiation of phytocannabinoids is, therefore, essential to assess the potency, therapeutic and nutritional values of cannabis cultivars. Here, we implemented the SpiderMass technology for the in vivo detection of cannabidiol acid (CBDA) and tetrahydrocannabinol acid (THCA) and other endogenous organic plant compounds to access distribution gradients within the plants and differentiate cultivars. The SpiderMass system is composed of an IR- laser handheld microsampling probe connected to the mass spectrometer through a transfer tube. The analysis was performed in situ on different plant organs from freshly cultivated Cannabis plants in only a few seconds. SpiderMass analysis easily discriminated the two acid phytocannabinoid isomers by MS/MS and the built statistical models differentiated between four Cannabis cultivars. Different abundancies of acid phytocannabinoids were also found along the plant as well as between different cultivars. All together, these results introduce the direct analysis by SpiderMass as a compelling analytical alternative for forensic and hemp industrial analysis.

The Laser Thermal-Joule Heating Composite Process was studied by orthogonal tests based on an analysis of fabrication parameters such as the laser power, wire feeding speed, and electric current. Temperature profiles and the geometric morphology of deposited layers under different process parameters were analyzed, and the overlaps between the layers and the substrate were observed. Results show that when the temperature at the bottom layer of the additive manufacturing is higher than the melting point of the substrate, and the highest temperature at the top layer does not exceed the over-firing temperature, good morphology and close bonding with the substrate can be obtained. Finally, appropriate process parameters were identified and verified to print multiple layers continuously.

Controlling the ratio of capacitance and power of supercapacitors by changing the composition of the electrodes will allow to create optimal power systems for specific applications. For the formation of such electrodes, a method is required that combines the possibilities of creating a multicomponent composite with a high degree of uniformity of composition and morphology over the layer thickness. An example of such a method can be the eco-friendly method of electrophoretic deposition used in this work, which makes it possible to locally deposit a composite material from multicomponent suspensions at room temperature. We present an approach related to electrophoretic deposition from a suspension of composite material SuperC-RuO 2 , in which the ratio of the components can be changed to vary the proportion of electrochemical and electrical double layer storage. Nanocarbon, which has a large surface area, and ruthenium oxide with a significant electrochemical capacity, in combination, will allow combining high power and capacity in one device, and their ratio will determine the proportion of electrochemical and electrical double layer storage. In this work, approaches are investigated and recommendations are given for increasing the stability of suspensions, the effect of the composition of the suspension on the composition of composite electrodes and their capacitive and power characteristics is determined.

The influence of humic aggregates in water solution upon the chemical stability under basic conditions of different substrates has been reviewed. The kinetic behavior of each substrate has been modelized in terms of micellar pseudophase model.

Radially polymerized dendritic compounds are nowadays an established polymer category next to their linear, branched and cross-linked counterparts. Their uncommon tree-like architecture is characterized by adjustable internal cavities and external groups. They are therefore exceptional absorbents and this attainment of high concentrations into their interior renders them ideal reac-tion media. In this framework they are applied in many environmentally benign implementa-tions. One of the most important among them is water purification though pollutant decomposi-tion. Simple and composite catalysts and photo-catalysts containing dendritic polymers and ap-plied in water remediation will be discussed jointly with some unconventional solutions and fu-ture prospects.

Understanding the structure and properties of MgCl2/TiCl4/ID nanoclusters is a key to uncover the origin of Ziegler-Natta catalysis. In this work MgCl2/TiCl4 nanoplatelets derived by machine learning and DFT calculations have been used to model the interaction with ethyl-benzoate EB (as internal donor) with available exposed sites of binary TixCly/MgCl2 systems. The influence of vicinal Ti2Cl8 and coadsorbed TiCl4 on energetic, structural and spectroscopic behaviour of EB has been considered. The adsorption of homogeneous-like TiCl4EB and TiCl4(EB)2 at the various surface sites have been also simulated. Calculations have been carried out by employing B3LYP-D2 and M06 functionals. The adducts have been characterized by computing IR and Raman spectra that have been found to provide specific fingerprints useful to identify surface species; IR spectra have been successfully compared to available experimental data.

For many decades, X-ray diffraction (XRD) has been used for material characterization. With the recent development in material science understanding and technology, various new materials are being developed, which requires upgrading the existing analytical techniques such that intricate problems can be solved. Although, XRD is a well-established non-destructive technique, it still requires further improvements in its characterization capabilities, especially when dealing with complex mineral structures. The present review conducts comprehensive discussions on atomic crystal structure, XRD principle, its applications, uncertainty during XRD analysis, and required safety precautions, all in one place. It further discusses the future research directions, especially the use of artificial intelligence and machine learning tools for improving the effectiveness and accuracy of XRD technique for mineral characterization. It has been focused that how XRD patterns can be utilized for a thorough understanding of the crystalline structure, size, and orientation, dislocation density, phase identification, quantification, and transformation, information about lattice parameters, residual stress, and strain, and thermal expansion coefficient of materials. All these important discussions on XRD for mineral characterization are compiled in this short yet comprehensive review that would benefit specialists and engineers in the chemical, mining, iron, metallurgy, and steel industries.

The effect of the communication channel size on the transport and subsequent detection of chemical messengers is investigated on millimetric and micrometric channels. The transport of the information carriers, being characterized by an advective and a diffusive contribution, was simulated by varying the flow velocity and the diffusion coefficient. Then, to evaluate the information quality, the Intersymbol Interference (ISI) between two consecutive signals at a specific release delay was estimated. This allowed us to verify that operating under micrometric channel conditions has a larger flow velocity range to obtain completely separated successive signals and smaller release delays can be used between signals. The theoretical results were confirmed by developing a prototype molecular communication platform operating under microfluidic conditions, which enables communication through fluorescent nanoparticles, namely Carbon Quantum Dots (CQDs).

Blackcurrant juice (Ribes nigrum L.) was subjected to supercritical carbon dioxide (SCCD) at 10, 30 and 60 MPa for 10 min at 45°C as well as thermally treated at 45°C and 85°C for 10 min to determine the stability, antioxidant capacity (AC) and bioaccessibility (BAc) of vitamin C, total anthocyanins and their individual monomers. An in vitro gastrointestinal digestion model completed with dialysis was used to assess BAc. The use of SCCD at each of the pressures applied improved the stability of vitamin C, total anthocyanins, and AC before in vitro digestion. As a result of digestion, L-ascorbic acid was oxidized to L-dehydroascorbic acid, and finally, the total content of vitamin C, anthocyanins, and AC decreased. SCCD did not significantly improve the BAc of vitamin C and total anthocyanins. The highest BAc of vitamin C was noted in fresh juice (FJ) (40%) and after mild heat treatment at 45°C (T45) (46%). The highest BAc of total anthocyanins was also noted in the FJ (4.4%). The positive effect of the application of SCCD on the BAc of the delphinidin-3-O-glycosides was observed compared to T45 and thermal pasteurization at 85°C (T85). Moreover, cyanidins were generally more bioaccessible than delphinidins in all samples. AC after digestion was higher in SCCD samples compared to thermally treated measured using ABTS+• and DPPH• assays, whereas in dialysate similar trends were observed only for AC measured using the ABTS+• assay. This phenomenon was justified by the formation of individual metabolites detected by UPLC-PDA-MS / MS in the model experiment with delphinidin-3-O-rutinoside. The protocatechuic acid which is well known as a strong antioxidant was detected in the model experiment after digestion. Further research is needed to better understand the metabolic pathway of anthocyanins and the possible uses of SCCD to improve the health properties of fruit products.

The interfacial mechanics and electrical properties of the SiC reinforced copper matrix composites were studied via the first principles method. The work of adhesion (Wad) and the interfacial energies were calculated to evaluate the stabilities of the SiC/Cu interfacial models. The carbon terminated (CT)-SiC/Cu interfaces were predicted more stable than those of the silicon terminated (ST)-SiC/Cu from the results of the Wad and interfacial energies. The interfacial electron properties of SiC/Cu were studied via the charge density distribution, charge density difference, electron localized functions and partial density of the state. The covalent C-Cu bonds were formed based on the results of the electron properties, which further explained the fact that the interfaces of the CT-SiC/Cu are stable than those of the ST-SiC/Cu. The interfacial mechanics of the SiC/Cu were investigated via the interfacial fracture toughness and ultimate tensile stress, and the results indicate that both CT- and ST-SiC/Cu interfaces are hard to fracture. The ultimate tensile stress of the CT-SiC/Cu is nearly 23GPa, which is smaller than those of the ST-SiC/Cu of 25 GPa. The strains corresponding to their ultimate tensile stresses of the CT- and ST-SiC/Cu are about 0.28 and 0.26, respectively. The higher strains of CT-SiC/Cu indicate their stronger plastic properties on the interfaces of the composites.

Excitation of the acoustic field leading to the Blaha effect affects the plasticity of the material significantly in ultrasonic vibration-assisted forming. In a micro-forming field, the effects are more significant in the deformation in surface of materials [1]-[3], in which reduction of the surface roughness based on the increasing of plastic deformation of surface asperity was effective [4]. On the other hand, the effect on deformation behavior of the bulk region indicted reduction in the yield stress of materials, and not only acoustic effect [5], but also impact effect is found to generate a large amount of dislocation and produce plastic deformation [6][7]. However, the effect on the bulk is more significant as that on the surface. Differences in the effect on the surface and the bulk are not clarified. In this study, the mechanism of the deformation in the surface of the material with ultrasonic vibration assistance is investigated and compared with that in the bulk. Forging tests using a newly developed ultrasonic vibrator were carried out on pure Cu foils with various process conditions. The longitudinal vibration frequency of the ultrasonic transducer is 60∓2kHz, and the vibration amplitude is in an adjustable range of 0~10μm. Forging test was carried out at different initial stress, specimen size and amplitude. The difference in acoustic softening and impact effects on the surface and the bulk was discussed.

A general approach to substituted pyrrolidines via [3 + 2] 1,3-dipolar cycloaddition between nonstabilized azomethine ylides and cyanosulfones was developed. The efficient method provides a series of substituted pyrrolidines bearing a quaternary carbon center in high yields (up to 98%) excellent diastereoselectivities (up to >25:1 dr) under ambient reaction conditions.

Various efforts have been made to detect minimum value of glucose in any medium like water or body buffer solutions with high-sensitivity, accurate, and low-cost sensors in order to enhance life style. Therefore, the present study was done to investigate reliability of two-dimensional plasmonic structure by circular dichroism (CD) and ellipsometry tools in different concentrations of glucose. Our results confirmed a dependency of the CD signal on glucose concentrations and also a very good sensitivity based on the phase difference between each polarization in ellipsometry parameters with the help of an achiral plasmonic structure.

Hydrogel antibacterial agent is an ideal antibacterial material because of it could diffuses antibacterial molecules into the decayed area by providing a suitable microenvironment and the hydrogel acts as a protective barrier on the decay interface. The biocompatibility and biodegradation make the removal process easily which were widely used in medical fields. However, there have been few reports on its application for controlling postharvest diseases in fruit. In this study, the Chitosan-Ag (CS-Ag) complex hydrogels were prepared using the physical crosslinking method, which used for controlling postharvest diseases in grape. The prepared hydrogels were stable for a long period at room temperature. The structure and surface morphology of CS-Ag composite hydrogels were characterized by UV-Vis, FTIR, SEM, and XRD. The inhibitory effects of CS-Ag hydrogel on disease in grape caused by P. expansum, A. niger and B. cinerea were investigated both in vivo and in vitro. The remarkable antibacterial activity of CS-Ag hydrogels was mainly due to the synergistic antibacterial and antioxidant effects of CS and Ag. Preservation test showed that the CS-Ag hydrogel had positive fresh-keeping effect. This revealed CS-Ag hydrogels plays a critical role in controlling fungal disease in grape.

Prereactive complexes in noncovalent organocatalysis are sensitive to the relative chirality of the binding partners and to hydrogen bond isomerism. Both effects are present when a transiently chiral alcohol docks on a chiral α-hydroxy ester, turning such 1:1 complexes into elementary, non-reactive model systems for chirality induction in the gas phase. With the help of linear infrared and Raman spectroscopy in supersonic jet expansions, conformational preferences are investigated for benzyl alcohol in combination with methyl lactate, also exploring p-chlorination of the alcohol and the achiral homolog methyl glycolate to identify potential London dispersion and chirality effects on the energy sequence. Three of the four combinations prefer barrierless complexation via the hydroxy group of the ester (association). In contrast, the lightest complex shows predominantly insertion into the intramolecular hydrogen bond, like the analogous lactate and glycolate complexes of methanol. The experimental findings are rationalized with computations and a uniform helicality induction in the alcohol by the lactate is predicted, independent on insertion into or association with the internal lactate hydrogen bond. p-Chlorination of benzyl alcohol has a stabilizing effect on association, because the insertion motif prevents a close contact between the chlorine and the hydroxy ester. After simple anharmonicity and substitution corrections, the B3LYP-D3 approach offers a fairly systematic description of the known spectroscopic data on alcohol complexes with α-hydroxy esters.

The conformational dependence of the matrix element for spin-orbit coupling and of the electronic coupling for charge separation are determined for an electron donor-acceptor system containing a pyrene acceptor and a dimethylaniline donor. Different kinetic and energetic aspects that play a role in the spin-orbit charge transfer intersystem crossing (SOCT-ISC) mechanism are discussed. This includes parameters related to initial charge separation and the charge recombination pathways using the (Semi-Classical) Marcus Theory for electron transfer. The spin-orbit coupling, which plays a significant role in charge recombination to the triplet state can be probed by (TD-)DFT, using the latter as a tool to understand and predict the SOCT-ISC mechanism. The matrix elements for spin-orbit coupling for acetone and 4-thio-thymine are used for benchmarking. (Time Dependent-) Density Functional Theory (DFT and TD-DFT) calculations are applied using the quantum chemical program Amsterdam Density Functional (ADF).

Titanium dioxide nanoparticles have risen concerns about their possible toxicity and the European Food Safety Authority recently banned the use of TiO2 nano-additive in food products. Following the intent of relating nanomaterials atomic structure with their toxicity without having to conduct large scale experiments on living organisms, we investigate the aggregation of titanium dioxide nanoparticles using a multi-scale technique: starting from ab initio Density Functional Theory to get an accurate determination of the energetics and electronic structure, we switch to classical Molecular Dynamics simulations to calculate the Potential of Mean Force for the connection of two identical nanoparticles in water; the fitting of the latter by a set of mathematical equations is the key for the upscale. Lastly, we perform Brownian Dynamics simulations where each nanoparticle is a spherical bead. This coarsening strategy allows studying the aggregation of a few thousand nanoparticles. Applying this novel procedure, we find three new molecular descriptors, namely, the aggregation free energy and two numerical parameters used to correct the observed deviation from the aggregation kinetic described by the Smoluchowski theory. Molecular descriptors can be fed into QSAR models to predict the toxicity of a material knowing its physicochemical properties, without having to conduct large scale experiments on living organisms.

This study describes an eco-friendly synthesis of ZnO nanoparticles using aqueous oat extract. The advanced electrochemical and optical features of green synthesized ZnONPs displayed excellent antibacterial activity, and exhibited an important role in pharmaceutical determinations. The formation of nanoscale ZnO was confirmed using various spectroscopic and microscopic investigations. The formed nanoparticles were found to be around 100 nm. The as-prepared ZnONPs were monitored for their antibacterial potential against different bacterial strains. The inhibition zones for ZnONPs were found as E. coli (16 mm), P. aeruginosa (17 mm), S. aureus (12 mm) and B. subtilis (11 mm) using 30 µg mL-1 sample concentration. Also, ZnONPs exhibited significant antioxidant effects 58 to 67 % with an average IC50 value of 0.88 ± 0.03 scavenging activity and 53 to 71 % (IC50 value 0.73 ± 0.05) against the DPPH and ABTS scavenging free radicals, respectively. The photocatalytic potential of ZnONPs for Rhodamine B dye degradation dye under UV irradiation was performed. The photodegradation process was carried out as a function of time-dependent and the complete degradation (nearly 98 %) with color removal after 120 min. Conclusively, the synthesized ZnONPs using oat biomass might provide a great promise in the future for biomedical applications.

Electrostatic interactions have a determining role in conformational and dynamic behavior of polyelectrolyte molecules [1]. In this study, anionic polyelectrolyte molecules, poly(glutamic acid) (PGA) and poly(aspartic acid) (PASA), in water solution with the most commonly used K+ or Na+ counterions were investigated using atomistic molecular dynamics (MD) simulations. Seven common force fields, AMBER99SB-ILDN, AMBER14SB, AMBER-FB15, CHARMM22*, CHARMM27, CHARMM36m and OPLS-AA/L, both with their native parameters and with the non-bonded fix (NBFIX) and electronic continuum corrections (ECC) to were studied. These corrections have bene introduced to correct for the problem of overbinding of ions to the charged groups of polyelectrolytes. Physical properties, such as molecular sizes, local structure and dynamics, were studied using two types of common counterions, potassium and sodium. The results show that in some cases, the macroion size and dynamics depend strongly on the models (parameters) for the counterions due to strong overbinding of ions and charged side chain groups. The local structures and dynamics are more sensitive on dihedral angle parameterization resulting in a preference for defined monomer conformations amd the type of correction used.

According to our previous investigation the total methanol extract from Graptopetalum paraguayense E. Walther demonstrates a significant inhibitory effect on HSV-1. To clarify what causes this inhibitory activity on HSV-1, a metabolic profile of the plant was performed. Three main fractions: non-polar substances, polar metabolites and phenolic compounds were obtained and GC-MS analysis was carried out. Since it is well known that phenolic compounds show a significant anti-herpes effect and that viral DNA polymerase (DNApol) appears to play a key role in HSV virus replication, we present a docking and quantum-chemical analysis of the binding of these compounds to viral DNApol amino acids. Fourteen different phenolic acids found by GS/MS analyses, were used in molecular docking simulations. According to the interaction energies of all fourteen ligands in the DNApol pockets based on docking results, DFT calculations were performed on the five optimally interacting with the receptor acids. It was found that hydroxybenzoic acids from phenolic fraction of Graptopetalum paraguayense E. Walther show a good binding affinity to the amino acids from the active site of the HSV DNApol, but significantly lower than that of acyclovir. The mode of action on virus replication of acyclovir (by DNApol) is different from that of the plant phenolic acids one, probably.

Ofloxacin is a highly efficient and widely used antibiotic drug. It is classified as a refractory pollutant due to its poor biodegradability. Consequently, it is commonly found in water sources, requiring efficient methods for its removal. Advanced Oxidation Processes (AOPs) offer efficient alternatives since those yield complete degradation not achieved in adsorption or membrane processes. Previous studies suggest ofloxacin degradation follows a pseudo-first or -second order processes, whereas for full removal of refractory pollutants – lower pseudo-orders are required. Monitoring the actual “pseudo-order” degradation kinetics of ofloxacin is needed to evaluate any proposed AOP process. This study presents a simple procedure to evaluate pseudo-orders of AOPs. Photolysis of 20 mM ofloxacin solutions follow pseudo-zero order kinetics, with half-life times (t_1/2) of approx. 60 min. TiO₂ heterogenous catalyst show to have no influence at low concentration (0.2 mg L^-1) but a significant reduction of half-life time (t_1/2 = 20 min) and increase in pseudo-order (0.8) is measured at 2.0 mg L^-1. Similar results are obtained with homogenous catalysis by 2.0 mg L^-1 H₂O₂. The combination of H₂O₂ and TiO₂ catalysts shows additional reduction in half-time life with increase in the pseudo-order to 1.2. The conclusions are (1) heterogenous and homogenous photocatalysis can effectively degrade ofloxacin, (2) combined photocatalysis yields higher pseudo-order, being less prone to achieve full removal, (3) analysis of specific pseudo-orders in AOPs of refractory pollutants helps to further elucidate the efficiency of the processes.

In this study, a new method for synthesizing Au-NaYF4:Yb3+/Er3+-DSPE-PEG2K nanocomposites was introduced. Using a hydrothermal method, the synthesized Yb3+- and Er3+-codoped NaYF4 upconversion luminescent materials and Au nanoparticles were doped into upconversion nanomaterials and modified with DSPE-PEG2k up-conversion nanomaterials. This material is known as Ag-UCNPs-DSPE-PEG2k, it improves both the luminous intensity because of the doped Au nanoparticles and has low cytotoxicity because of the DSPE-PEG2k modified. Exciting UCNPs with a wavelength of 980nm near-infrared light will emit light with a wavelength of 520nm to further excite gold nanoparticles to convert light energy into heat. Successful synthesized gold nanoparticles was confirmed using transmission electron microscopy (TEM). The morphology of UCNPs was observed using scanning electron microscopy (SEM), and the mapping confirmed the successful doping of Au nanoparticles. Fluorescence spectra were used to compare changes in luminescence intensity before and after doping Au nanoparticles. The cytotoxicity of Au-UCNPs-DSPE-PEG2K was tested via the cell counting kit-8 (CCK-8) method, and its imaging ability was characterized using the Magnetic Resonance Imaging (MRI) and Computed Tomography (CT) method.

The impact of nutrients on the environment, particularly on water bodies, has led to extensive studies for nutrient control. Within this context, studies have been focused on source separation of human urine from domestic wastewater to recover nutrients. Potassium is one of the most important components of human urine. However, data on potassium removal or recovery are quite limited except for some indirect information through use of zeolites for mostly ammonia removal. Potassium struvite or K-struvite (MgKPO₄·6H₂O) is a sparingly soluble salt belonging to struvite and has the potential of being used as a means of potassium and phosphate recovery from segregated human urine. This study aimed to assess the potential of K-struvite precipitation for control and recovery of nutrients. Within this context, K-struvite precipitation experiments were performed on both synthetically prepared samples and synthetic human urine solution to determine effect of operation parameters i.e. pH, stoichiometry, and temperature on potassium recovery performance. Results indicated that process performance as well as type of solid phases co-precipitated with K-struvite were closely related to initial potassium concentration, pH and reaction stoichiometry. At pH 10, the potassium recovery efficiency was maximized up to 87% by application of 100% excess dose of Mg and P for both synthetic samples and synthetic human urine solution. On the other hand, application of excess dose of K did not provide any improvement in K recovery efficiency. The effect of temperature on solubility of K-struvite was insignificant at the temperature of 24-90°C. Solid phase analyses confirmed that K-struvite was co-precipitated with either Mg₃(PO₄)₂, MgNaPO₄·7H₂O, or MgHPO₄·7H₂O depending on pH and stoichiometry instead of a pure compound.

After a long limbo, RNA has gained its credibility as a druggable target, fully earning its de-served role in the next-generation area of pharmaceutical R&D. We have recently probed the Trans-Activation Response element (TAR), a RNA stem–bulge–loop domain of the HIV-1 genome with bis-3-chloropiperidines (B-CePs), and revealed the compounds unique behavior in stabiliz-ing TAR structure, thus impairing in vitro the chaperone activity of the HIV-1 nucleocapsid (NC) protein. Seeking to elucidate the determinants of B-CePs inhibition, we have further characterized here their effects on the target TAR and its NC recognition, while developing quantitative analyti-cal approaches for the study of multicomponent RNA-based interactions.

We report herein the synthesis of siloxane-functionalized CBP molecules (4,4’-bis(carbazole)-1,1′-biphenyl) for liquid optoelectronic applications. The room-temperature liquid state is obtained through a convenient functionalization of the molecules with heptamethyltrisiloxane chains via hydrosilylation of alkenyl spacers. The synthesis comprises screening of metal-catalyzed methodologies to introduce alkenyl linkers into carbazoles (Stille and Suzuki Miyaura cross-couplings), incorporate the alkenylcarbazoles to dihalobiphenyls (Ullmann coupling), and finally introduce the siloxane chains. The used conditions allowed the synthesis of the target compounds, despite the high reactivity of the alkenyl moieties bound to π-conjugated systems toward undesired side reactions such as polymerization, isomerization, and hydrogenation. The features of these solvent-free liquid CBP derivatives make them potentially interesting for fluidic optoelectronic applications.

The work is devoted to the study of the mechanisms of damage accumulation in a polymer composite material (PCM) during fatigue loading. Mechanical testing of a fiberglass sample was carried out by cyclic tension accompanied by registration of acoustic emission (AE). For the recorded AE signals, the Fourier spectra were calculated and used for clustering with Kohonen self-organizing map. Relations between clusters and types of damage in the PCM structure were established. The analysis of the peak frequencies of the Daubechies D14-wavelet components of AE signals was carried out. Obtained results has allows one to describe the processes of destruction in the PCM sample. It has been established that, on the base of local formation of microdamages in the matrix and the fracture of the fibers detected during recording of the AE data, it is possible to predict the destruction of the polymer composite material, while the beginning of a material destruction can be registered if the damage identified as an adhesion failure is observed. Perspectives of application of adaptive fiber-optic AE sensors for structural monitoring of PCMs on the base of preliminary experimental results are considered and discussed.

The viscoelastic properties and structure parameters have been investigated for aqueous solutions of wormlike micelles of cationic surfactant erucyl bis(hydroxyethyl) methylammonium chloride with long C22 tail in the presence inorganic salt KCl. The salt content has been varied to estimate linear to branched transition conditions due to screening of the electrostatic interaction in the networks. The local cylindrical structure and low electrostatic repulsion was obtained by SANS data. The drastic power law dependencies of rheological properties on surfactant concentrations were obtained at intermediate salt content. Two power law regions were detected in semi-dilute solutions related to “unbreakable” and “living” micellar chains. The fast contour length growth with surfactant concentration was demonstrated that is in good agreement with theoretical predictions.

Li₇La₃Zr₂O₁₂Solid-state reaction was used for Li₇La₃Zr₂O₁₂ material synthesis from Li₂CO₃, La₂O₃ and ZrO₂ powders. Phase investigation by XRD, SEM and EDS methods of Li₇La₃Zr₂O₁₂ were carried out. The molar heat capacity of Li₇La₃Zr₂O₁₂ at constant pressure in the temperature range 298-800 K should be calculated as Cp,m = 518.135+0.599 × T - 8.339 × T−2, where T is absolute temperature, . Thermodynamic characteristics of Li₇La₃Zr₂O₁₂ were determined as next: entropy S0298 = 362.3 J mol-1 K-1, molar enthalpy of dissolution ΔdHLlZO = ˗ 1471.73 ± 29.39 kJ mol−1, the standard enthalpy of formation from elements ΔfH0 = ˗ 9327.65 ± 7.9 kJ mol−1, the standard Gibbs free energy of formation ∆f G0298 = ˗9435.6 kJ mol-1.

Immunoglobulin G (IgG), a type of antibody, represents approximately 75% of serum antibodies in humans, and is the most common type of antibody found in blood circulation Consequently, the development of simple, fast and reliable systems for IgG detection are of considerable interest which can be achieved using electrochemical sandwich-type immunosensors. In this study we have developed an immunosensor sub-strate using an inexpensive and very simple fabrication method based on ZnO nanorods obtained through the electrodeposition of ZnO. The ZnO nanorods were treated by electrodepositing a layer of reduced gra-phene oxide to ensure an easy immobilization of the antibodies. On this substrate, the sandwich configura-tion of the immunosensor was built through different incubation steps, that were all optimized. The im-munosensor is electrochemically active thanks to the presence of gold nanoparticles tagging the secondary antibody, therefore it has been used to measure the current density of the hydrogen development reaction which is indirectly linked to the concentration of H-IgG antigens. In this way the calibration curve was constructed obtaining a linear range of 1-100 ng / ml with a detection limit of few ng / mL and good sensi-tivity.

The process of full-thickness skin regeneration is complex and has many parameters involved, which makes it difficult to use a single dressing to meet the various requirements of the complete regeneration at the same time. Therefore, developing hydrogel dressings with multifunction, including tunable rheological properties and aperture, hemostatic, antibacterial and super cytocompatibility, is a desirable candidate in wound healing. In this study, a series of complex hydrogels were developed via the hydrogen bond and covalent bond between chitosan (CS) and alginate (SA). These hydrogels exhibited suitable pore size and tunable rheological properties for cell adhesion. Chitosan endowed hemostatic, antibacterial properties and great cytocompatibility and thus solved two primary problems in the early stage of the wound healing process. Moreover, the sustained cytocompatibility of the hydrogels was further investigated after adding FGF and VE-cadherin via the co-culture of L929 and EC for 12 days. The confocal 3D fluorescent images showed that the cells were spherical and tended to form multicellular spheroids, which distributed in about 40-60μm thick hydrogels. Furthermore, the hydrogel dressings significantly accelerate defected skin turn to normal skin with proper epithelial thickness and new blood vessels and hair follicles through the histological analysis of in vivo wound healing. The findings mentioned above demonstrated that the CS/SA hydrogels with growth factors have tremendous potential as multifunctional hydrogel dressings for full-thickness skin regeneration incorporated with hemostatic, antibacterial, sustained cytocompatibility for 3D cell culture and normal skin repairing.

Light-addressable potentiometric sensor (LAPS) is an electrochemical sensor based on the field-effect principle of semiconductor. It is able to sense the change of Nernst potential on the sensor surface, and the measuring area can be controlled by the illumination. Due to the unique light-addressable ability of LAPS, the chemical imaging system constructed with LAPS can realize the two-dimensional image distribution detection of chemical/biomass. In this paper, the advantages of LAPS as sensing unit of microelectrochemical analysis system are summarized. Then, the greatest development of LAPS analysis system is explained and discussed. Especially, this paper focused on the research of ion diffusion, enzymatic reaction, microbial metabolism and droplet microfluidics by using LAPS analysis system. Finally, the development trends and prospects of LAPS analysis system are illustrated.

Magnesium-silver alloys are of high interest for the use as temporary bone implants due to their antibacterial properties in addition to biocompatibility and biodegradability. Thin wires in particular can be used for scaffolding, but the determination of their degradation rate and homogeneity using traditional methods is difficult. Therefore, we have employed 3D imaging using X-ray near-field holotomography with sub-micrometer resolution to study the degradation of thin (250 μm diameter) Mg-2Ag and Mg-6Ag wires. The wires were studied in two states, recrystallized and solution annealed to assess the influence of Ag content and precipitates on the degradation. Imaging was employed after degradation in Dulbecco’s modified Eagle’s medium and 10% fetal bovine serum after 1 to 7 days. At 3 days of immersion the degradation rates of both alloys in both states were similar, but at 7 days higher silver content and solution annealing lead to decreased degradation rates. The opposite was observed for the pitting factor. Overall, the standard deviation of the determined parameters was high, owing to the relatively small field of view during imaging and high degradation inhomogeneity of the samples. Nevertheless, Mg-6Ag in the solution annealed state emerges as a potential material for thin wire manufacturing for implants.

Simultaneously being a non-radiative and non-invasive technique makes magnetic resonance imaging (MRI) one of the highly sought imaging techniques for the early diagnosis and treatment of diseases. Despite more than four decades of research on finding a suitable imaging agent from fluorine for clinical applications, it still lingers as a challenge to get the regulatory approval compared to its hydrogen counterpart. The pertinent hurdle is the simultaneous intrinsic hydrophobicity and lipophobicity of fluorine and its derivatives that make them insoluble in any liquids, strongly limiting their application in areas such as targeted delivery. A blossoming technique to circumvent the unfavorable physicochemical characteristics of perfluorocarbon compounds (PFCs) and guarantee a high local concentration of fluorine in the desired body part is to encapsulate them in nanosystems. In this review, we will be emphasizing different types of nanocarrier systems studied to encapsulate various PFCs and fluorinated compounds, headway to be applied as a contrast agent (CA) in fluorine-19 MRI (19F MRI). We would also scrutinize the different types of PFCs and their specific applications and limitations concerning the nanoparticle (NP) system used to encapsulate them studied over the last decade. A critical evaluation for future opportunities would be speculated.

In this work, we demonstrate that cutting diamond crystals with a laser (532 nm wavelength, 0.5 mJ energy, 200 ns pulse duration at 15 kHz) produces a ≲20nm thick surface layer with magnetic order at room temperature. We have measured the magnetic moment with a SQUID magnetometer of six natural and six CVD diamond crystals of different size, nitrogen content and surface orientations. A robust ferromagnetic response at 300 K is observed only for crystals that were cut with the laser along the (100) surface orientation. The magnetic signals are much weaker for the (110) and negligible for the (111) orientations. We attribute the magnetic order to the disordered graphite layer produced by the laser at the diamond surface. The ferromagnetic signal vanished after chemical etching or after moderate temperature annealing. The obtained results indicate that laser treatment of diamond may pave the way to create ferromagnetic spots at its surface.

There was a question on “how lanthanides doping in iron oxide affects cure kinetics of epoxy-based nanocomposites?” To answer, we synthesized samarium (Sm)-doped Fe3O4 nanoparticles via electrochemical method and characterized it using FTIR, XRD, FE-SEM, EDX, TEM, and XPS analyses. The magnetic particles were uniformly dispersed in epoxy resin to increase the curability of the epoxy/amine system. The effect of the lanthanide dopant on the curing reaction of epoxy with amine was explored by modeling DSC experimental data based on model-free methodology. It was found that Sm3+ in the structure of Fe3O4 crystal participates in cross-linking of epoxy by catalyzing the reaction between epoxide rings and amine groups of curing agents. In addition, the etherification reaction of active OH groups on the surface of nanoparticles reacts with epoxy rings which prolongs the reaction time at the late stage of reaction where diffusion is the dominant mechanism.

The copper end paste used in multilayer ceramic capacitors sintered in nitrogen atmosphere will lead to carbon residue of organic vehicle, which will lead to the reduction of electrode conduc-tivity and high scrap rate. With an attempt to leave no residue in the sintering, the compatibility of solvents and thickeners should be improved because it has an important influence on the hi-erarchical volatilization and carbon residue of organic vehicles. In this work, the volatility of different solvents was compared and several solvents were mixed in a definite proportion to prepare an organic vehicle with polyacrylate resins. The hierarchical volatility and solubility parameters of mixed solvents were adjusted effectively by changing proportions of different components, the thermogravimetric curves of resins and organic vehicles were measured by thermogravimetric analyzer, the effect of solubility parameter on the dissolvability of resins in the solvent and the residual of organic vehicles were studied. Results showed that the hierar-chical volatilization of solvents can be obtained by mixing different solvents; the intrinsic vis-cosity of the organic vehicle is higher and the thermal decomposition residue of polyacrylate resins is lower when the solubility parameters of mixed solvents and polyacrylate resins are closer. The low residual sintering of organic vehicles can be achieved by using the mixed solvent with hierarchical volatility and approximate solubility parameters as resins.

Today, more disciplines are intercepting each other, giving rise to “cross-disciplinary” research. Technological advancements in material science and device structure and production have paved the way towards development of new classes of multi-purpose sensory devices. Organic phototransistors (OPTs) are photo-activated sensors based on organic field-effect transistors that convert incident light signals into electrical signals. The organic semiconductor (OSC) layer and three-electrode structure of an OPT offer great advantages for light detection compared to conventional photodetectors and photodiodes, due to their signal amplification and noise reduction characteristics. Solution processing of the active layer enables mass production of OPT devices at significantly reduced cost. The chemical structure of OSCs can be modified accordingly to fulfil detection at various wavelengths for different purposes. Organic phototransistors have attracted substantial interest in a variety of fields, namely biomedical, medical diagnostics, healthcare, energy, security, and environmental monitoring. Lightweight and mechanically flexible and wearable OPTs are suitable alternatives not only at clinical levels but also for point-of-care and home-assisted usage. In this review, we aim to explain different types, working mechanism and figures of merit of organic phototransistors and highlight the recent advances from the literature on development and implementation of OPTs for a broad range of research and real-life applications.

Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents, appearing in a broad range of applications such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite development, modern 3D-printing, and many others. The range of their applicability continues to expand, which demands the development of new DESs with improved properties. To do so requires an understanding of the fundamental relationship between the structure and properties of DESs. Computer simulation and machine learning techniques provide a fruitful approach as they can provide predictions, reveal physical mechanisms and readily be linked to experiments. This review is devoted to the computational research of DESs and describes technical features of DES simulations and the corresponding perspectives on various DES applications. The aim is to demonstrate the current frontiers of computational research of DESs and discuss future perspectives.

Hypercytokinemia, or cytokine storm, is one of the severe complications of viral and bacterial infections, involving the release of abnormal amounts of cytokines, resulting in a massive inflammatory response. Cytokine storm is associated with COVID-19 and sepsis high mortality rate by developing epithelial dysfunction and coagulopathy, leading to thromboembolism and multiple organ dysfunction syndrome. The anticoagulant therapy is an important tactic to prevent thrombosis in sepsis and COVID-19, but recent data show the incompatibility of modern direct oral anticoagulants and antiviral agents. It seems relevant to develop dual-action drugs with antiviral and anticoagulant properties. At the same time it was shown that azolo[1,5-a]pyrimidines are heterocycles with a broad spectrum of antiviral activity. We have synthesized a new family of azolo[1,5-a]pyrimidines and their condensed polycyclic analogs by cyclocondensation reactions and direct CH-functionalization and studied their anticoagulant properties. Five compounds among 1,2,4-triazolo[1,5-a]pyrimidin-7-ones and 5-alkyl-1,3,4-thiadiazolo[3,2-a]purin-8-ones demonstrated higher anticoagulant activity than the reference drug, dabigatran etexilate. Antithrombin activity of lead compounds was confirmed using lipopolysaccharide (LPS) treated blood to mimic conditions of cytokine release syndrome. The studied compounds affected only the thrombin time value, reliably increasing it 6.5–15.2 times as compared to LPS-treated blood.

The application of optimization techniques to improve the performance of polymer processing technologies is of great practical consequence, since it may result in significant savings of materials and energy resources, assist recycling schemes and generate products with better properties. The present review aims at identifying and discussing the most important characteristics of polymer processing optimization problems in terms of the nature of the objective function, optimization algorithm, and process modelling approach that is used to evaluate the solutions and the parameters to optimize. Taking into account the research efforts developed so far, it is shown that several optimization methodologies can be applied to polymer processing with good results, without demanding important computational requirements. Also, within the field of artificial intelligence, several approaches can be reach significant success. The first part of this review demonstrated the advantages of the optimization approach in polymer processing, discussed some concepts on multi-objective optimization and reported the application of optimization methodologies in single and twin screw extruders, extrusion dies and calibrators. This second part focus on injection molding, blow molding and thermoforming technologies.

Millions of people use public transportation daily worldwide and frequently touch surfaces, thereby producing a reservoir of microorganisms on surfaces increasing the risk of transmission. Constant occupation makes sufficient cleaning difficult to achieve. Thus, an autonomous, perma-nent antimicrobial coating (AMC) could keep down the microbial burden on such surfaces. A photodynamic AMC was applied to frequently touched surfaces in buses. The microbial burden (colony forming units, cfu) was determined weekly and compared to equivalent surfaces in buses without AMC (references). The microbial burden ranged from 0 – 209 cfu/cm² on references and from 0 – 54 cfu/cm² on AMC. The means were 13.4 ± 29.6 cfu/cm² on references and 4.5 ± 8.4 cfu/cm² on AMC (p<0.001). The difference of microbial burden on AMC and references was al-most constant throughout the study. Considering a hygiene benchmark of 5 cfu/cm², the data yield an absolute risk reduction of 22.6 % and a relative risk reduction of 50.7 %. In conclusion, photo-dynamic AMC kept down the microbial burden, reducing the risk of transmission of microor-ganisms. AMC permanently and autonomously contributes to hygienic conditions on surfaces in public transportation. Photodynamic AMC therefore are suitable for reducing the microbial load and closing hygiene gaps in public transportation.

SLM Additive Manufacturing has demonstrated great potential for aerospace applications when structural elements of individual design and/or complex shape need to be promptly supplied. 3D-printable AlSi10Mg (RS-300) alloy is widely used for the fabrication of different structures in aerospace industry. The importance of the evaluation of residual stresses that arise as a result of complex 3D-printing process thermal history is widely discussed in literature, but systematic assessment remains lacking for their magnitude, spatial distribution, and comparative analysis of different evaluation techniques. In this study we report the results of a systematic study of residual stresses in a 3D-printed double tower shaped samples using several approaches: the contour method, blind hole drilling laser speckle interferometry, X-ray diffraction, and Xe pFIB-DIC micro-ring-core milling analysis. We show that a high level of tensile and compressive residual stresses is inherited from SLM 3D-printing and retained for longer than 6 months. The stresses vary over a significant proportion of the material yield stress. All residual stress evaluation techniques considered returned comparable values of residual stresses even regardless of dramatically different dimensional scales from millimeters for the Contour Method down, laser speckle interferometry and XRD and down to small fractions of a mm (70 μm) for Xe pFIB-DIC ring-core drilling. The use of residual stress evaluation is discussed in the context of optimizing the printing strategy to enhance the mechanical performance and long-term durability.

An laboratory procedure has been developed to obtain lanthanum oxide from spent fluid catalytic cracking catalyst, commonly used in the cracking the heavy crude oil process. Two different spent fluid catalytic cracking catalysts, which are mainly formed by silica and alumina, and a certain amount of rare earths were leached under several conditions to recover the rare earth from the solids waste. Subsequently, liquid phases were subjected to a liquid-liquid extraction process, and lanthanum was quantitatively stripped using oxalic acid to obtain the corresponding lanthanum oxalates. After the corresponding thermal treatment, these solids were transformed into lanthanum oxide. Both, lanthanum oxalates and oxides solids have been characterized by wide techniques in order to investigate the purity of the phases.

Abstract: Elimination of superoxide radical anion (O2•−) by tocopherols (TOH), and related compounds was investigated on the basis of cyclic voltammetry and in situ electrolytic electron spin resonance spectral measurements in N,N-dimethylformamide (DMF) with the aid of density functional theory (DFT) calculations. Quasi-reversible O2/O2•− redox was modified by the presence of TOHs, suggesting that the electrogenerated O2•− was eliminated by α-, β-, γ-TOH through proton-coupled electron transfer (PCET), but not by δ-TOH. The structure–activity correlation of α-, β-, γ-, and δ-TOH characterized by methyl group on the 6-chromanol ring was experimentally confirmed, where the methyl group promotes the PCET mechanism. Furthermore, comparative analyses using some related chemical analogues suggested that methoxyl group of the 6-chromanol ring is required for a successful electron transfer (ET) to O2•− through the PCET. The electrochemical and DFT results in dehydrated DMF suggested that the PCET mechanism involves preceding proton transfer (PT) forming hydroperoxyl radical followed by a concerted PCET (ET–PT). The O2•− elimination by TOH proceeds efficiently along the net PCET mechanism involving one ET and two PTs.

Paper-based analytical devices have been substantially developed in recent decades. Many fabrication techniques for paper-based analytical devices have been demonstrated and reported. Herein we report a relatively rapid, simple, and inexpensive method for fabricating paper-based analytical devices using parafilm hot pressing. We studied and optimized the effect of the key fabrication parameters, namely pressure, temperature, and pressing time. We discerned the optimal conditions, including pressure of 3.8 MPa (3 tons), temperature of 80oC, and 3 minutes of pressing time, with the smallest hydrophobic barrier size (821 µm) being governed by laminate mask and parafilm dispersal from pressure and heat. Physical and biochemical properties were evaluated to substantiate the paper functionality for analytical devices. Wicking speed in the fabricated paper strips was slightly slower than that of non-processed paper, resulting from reducing paper pore size. A colorimetric immunological assay was performed to demonstrate the protein binding capacity of the paper-based device after exposure to pressure and heat from the fabrication. Moreover, mixing in two-dimensional paper-based device and flowing in a three-dimensional counterpart were thoroughly investigated, demonstrating that the paper device from this fabrication process is potentially applicable as analytical devices for biomolecule detection. Fast, easy, and inexpensive parafilm hot press fabrication presents an opportunity for researchers to develop paper-based analytical devices in resource-limited environments.

In recent years, hetero atom incorporated specially structured metal-free carbon nanomaterials have drawn huge attention among researchers. In comparison to the un-doped carbon nanomaterials, hetero atoms like nitrogen, sulphur, boron, phosphorous etc. incorporated nanomaterials become well-accepted as potential electrocatalysts in water splitting, supercapacitors and dye-sensitized solar cells. This review emphasizes on the mostly popular synthetic strategies utilized in last two decades and their excellent performance in electrocatalytic studies.

Given the global economic and societal importance of the polymer industry, the continuous search for improvements in the various processing techniques is of practical primordial importance. This review evaluates the application of optimization methodologies to the main polymer processing operations. The most important characteristics related with the usage of optimization techniques, such as the nature of the objective function, the type of optimization algorithm, the modelling approach used to evaluate the solutions, and the parameters to optimize, are discussed. The aim is to identify the most important features of an optimization system for polymer processing problems, and define the best procedure for each particular practical situation. For this purpose, a state-of-the-art of the optimization methodologies usually employed is first presented, followed by an extensive review of the literature dealing with the major processing techniques, the discussion being completed by considering both the characteristics identified and the available optimization methodologies. This first part of the review focus on extrusion, namely extruders, extrusion dies and calibrators. It is concluded that there is a set of methodologies that can be confidently applied in polymer processing, with a very good performance and without the need of demanding computation requirements.

Here, we report the synthesis and experimental characterization of three drug-drug eutectic mixtures of drug aminoglutethimide (AMG) with caffeine (CAF), nicotinamide (NIC) and ethenzamide (ZMD). The eutectic mixtures (AMG-CAF, AMG-NIC and AMG-ZMD) demonstrate significant melting point depressions ranging from 99.2 to 127.2 °C compared to the melting point of the drug AMG (151°C) and also show significantly higher aqueous solubilities than that of the AMG. The results presented include the determination of the binary melt phase diagrams and accompanying analytical characterization via X-ray powder diffraction, FT-IR spectroscopy and Scanning electron microscopy.

The chemical graph theory is a subfield of mathematical chemistry which applies classic graph theory to chemical entities and phenomena. Chemical graphs are main data structures to represent chemical structures in cheminformatics. Computable properties of graphs lay the foundation for (quantitative) structure activity and structure property predictions - a core discipline of cheminformatics. It has a historic relevance for natural sciences, such as chemistry, biochemistry and biology, and is in the heart of modern disciplines, such as cheminformatics and bioinformatics. This review first covers the history of chemical graph theory, then provides an overview of its various techniques and applications for CASE, and finally summarises modern tools using chemical graph theory for CASE.

Surface modification of polypropylene (PP) films is achieved using gamma-irradiation-induced grafting to proffer with antimicrobial activity. The copolymer was obtained through a versatile two-step route; pristine PP is exposed to gamma rays and grafted using methyl methacrylate (MMA), then N-vinylimidazole (NVI) is grafted onto the copolymer PP-g-MMA by simultaneous irradiation. The characterization included Fourier-Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscope (SEM), Thermogravimetric Analysis (TGA), X-ray Photoelectron Spectroscopy (XPS), and physicochemical analysis of swelling and contact angle. The copolymer (PP-g-MMA)-g-NVI was loaded with vancomycin, and the drug released was quantified by UV-vis spectrophotometry at different pH. The surface of (PP-g-MMA)-g-NVI exhibited pH-responsiveness and moderate hydrophilicity, suitable properties for controlled drug release.

In the present study, the corrosion resistance of amorphous coating and composite coatings in 3.5 wt.% NaCl, 0.5 M H₂SO₄ and 10 wt.% NaOH solution were studied. The composite coatings exhibit superior corrosion resistance. When the content of AT13 （Al₂O₃–13 wt.% TiO₂）was 15 wt.%, the composite coating has the lowest corrosion current density (1.75×10^-6 A cm^-2), which is 5.14×10^-5 A cm^-2 for Fe-based metallic glassy coating, and the highest corrosion potential (-411 mV), which is -580 mV for Fe-based metallic glassy coating. The breakdown potential of the passivation film in 3.5 wt.% NaCl solution was much higher than that of 316L.The long-time immersion corrosion tests carried out on different coatings showed that the corrosion protection effect of coating was enhanced with the increase of the amount of AT13 added.

A polymer inclusion membrane (PIM) composed of 50 wt% poly(vinylidenefluoride-co-hexafluoropropylene) (PVDF-HFP) as its base polymer, 40 wt% Aliquat® 336 as its extractant and 10 wt% dibutyl phthalate (DBP) as plasticizer provided efficient extraction of vanadium(V) from its sulfate solutions adjusted to pH 2.5. It was suggested that V(V) was extracted as VO2SO4− via an anion exchange mechanism. Quantitative back-extraction was achieved in a sulfuric acid solution (6 mol L-1) containing 1 v/v% of hydrogen peroxide. It was assumed that the back-extraction process involved the oxidation of VO2+ to VO(O2)+ by hydrogen peroxide. The newly developed PIM with the optimized composition mentioned above exhibited excellent selectivity for V(V) in the presence of metallic species present in digests of spent alumina hydrodesulfurization catalysts (i.e., Al(III), Co(II), Cu(II), Fe(III), Mn(II), and Ni(II)). The co-extraction of Mo(VI) with V(V) was eliminated by its selective extraction at pH 1.1. The optimized PIM was characterized by contact angle measurements, atomic-force microscopy (AFM), energy dispersive X-ray spectroscopy (EDS), thermogravimetric analysis (TGA)/derivatives thermogravimetric analysis (DTGA), and the stress-strain measurements.

From new understanding of pectin molecular structure and physiological effects on man up to new production methods and new applications, significant new knowledge of pectin has emerged in the last two decades (2010-2020). These developments open the route to new and unexpected applications of this uniquely complex heteropolysaccharide ubiquitous in plants and fruits well beyond its traditional use as food hydrocolloid. This study provides a unified perspective on the new science and technology of pectin. Furthermore, we offer an insight into forthcoming pectin uses from an expanded perspective taking into account selected technology and economic factors that, we argue in this study, will shortly impact the pectin production and uptake in many countries.

For every three people on the planet there is approximately two Tonne (Te) of available plastic waste. We show that carbon recovery from polystyrene (PS) plastic is enhanced by the co-addition to solvents to grow carbon nanotubes (CNTs) by liquid injection chemical vapour deposition. Polystyrene was loaded up to 4 wt% in toluene and heated to 780 °C in the presence of a ferrocene catalyst and a hydrogen/argon carrier gas in a 1:19 ratio. High resolution transmission electron microscopy (HRTEM), scanning electron microscopy (SEM), thermogravimetric analysis (TGA) and Raman spectroscopy were used to identify multi-walled carbon nanotubes (MWCNTs). The PS addition in the range from 0 to 4 wt% showed improved quality and CNT homogeneity; Raman “Graphitic/Defective” (G/D) values increased from 1.9 to 2.3; mean CNT diameters increased from 43.0 to 49.2 nm; and maximum CNT yield increased from 11.3% to 14.2%. Since both the CNT diameters and the percentage yield increased with respect to polystyrene addition, we conclude that carbon from the PS contributes to the carbon within the MWCNTs. The electrical contact resistance of acid washed Bucky papers produced from each loading, ranged from 2.2 to 4.4 Ohm, with no direct correlation to PS loading. Due to this narrow range, the materials with different loading were mixed to create six wires of an Ethernet cable and tested using iPerf to give uplink and downlink speeds of ~99.5 Mbps, comparable to Cu wire of identical dimension (~99.5 Mbps). The lifecycle assessment (LCA) of CNT wire production was compared to copper wire production for the use case in a Boeing 747-400 over the lifespan of the craft. Due to their lightweight nature the CNT wires decreased the CO2 footprint by 21 kTonne (kTe) over the aircraft lifespan.

The inherent value and use of hydrocarbon from waste plastics and solvents can be extended through open-loop chemical recycling as this process converts plastic to range of non-plastic materials. This process is enhanced by first creating plastic-solvent-combinations from multiple sources which are then streamlined through single process stream. We report on the relevant mechanics for streamlining industrially relevant polymers such as polystyrene (PS), polypropylene (PP), high-density polyethylene (HDPE) and acrylonitrile butadiene styrene (ABS) into chemical slurries mixed with various organic solvents such as toluene, xylene and cyclohexane. The miscibility of the polymer feedstock within the solvent was evaluated using the Relative Energy Difference method, and the dissolution process was evaluated using the “Molecular theories in a continuum framework” model. These models were used to design a batch process yielding 1 tonne/h slurry by setting appropriate assumptions including constant viscosity of solvents, disentanglement-controlled dissolution mechanism and linear increase of the dissolved polymer’s mass fraction over time. Solvent selection was found to be the most critical parameter for the dissolution process. The characteristics of the ideal solvent are high affinity to the desired polymer and low viscosity. This work serves as a universal technical guideline for open-loop chemical recycling of plastics avoiding the growth of waste plastic in a circular economy framework.

(200 words) Imidazolium ionic liquids containing acetylacetone, thenoyltrifluoroacetone, or 8-hydroxyquinoline, respectively, were used as the extracting agents for the separation of traces of iron (III) from its aqueous solutions with or without citric and oxalic acids. The results show that 8-hydroxyquinoline in imidazolium ionic liquids extract iron quantitatively from all the tested solutions including complexing ones, regardless indications of unexpected iron behavior/speciation.

Ribosomally synthesized and post-translationally modified peptides (RiPPs) are a structurally diverse group of natural products. They feature a wide range of intriguing posttranslational modifications as exemplified by the biarylitides. These are a family of cyclic tripeptides found in Planomonospora, carrying a biaryl-linkage between two aromatic amino acids. Recent genomic analyses revealed the minimal biosynthetic prerequisite of biarylitide biosynthesis consisting of only one ribosomally synthesized pentapeptide precursor as substrate and a modifying cytochrome P450 dependent enzyme. In silico analyses revealed that the minimal biarylitide RiPP clusters are widespread among natural product producers across phylogenetic borders including myxobacteria. We report here the genome-guided discovery of the first myxobacterial biarylitide MeYLH termed Myxarylin from Pyxidicoccus fallax An d48. Myxarylin was found to be an N-methylated tripeptide surprisingly exhibiting a C–N biaryl crosslink. In contrast to Myxarylin, previously isolated biarylitides are N-acetylated tripeptides featuring a C–C biaryl crosslink. Furthermore, the formation of Myxarylin was confirmed by heterologous expression of the identified biosynthetic genes in Myxococcus xanthus DK1622. These findings expand the structural and biosynthetic scope of biarylitide type RiPPs and emphasize the distinct biochemistry found in the myxobacterial realm.

In this study, a new method for synthesizing Ag-NaYF4:Yb3+/Er3+ @ SiO2 nanocomposites was introduced. Using a hydrothermal method, the synthesized Yb3+- and Er3+-codoped NaYF4 upconversion luminescent materials and Ag nanoparticles were doped into upconversion nanomaterials and coated with SiO2 up-conversion nanomaterials. This material is known as Ag-UCNPs-SiO2’ it improves both the luminous intensity because of the doped Ag nanoparticles and has low cytotoxicity because of the SiO2 coating. The morphology of UCNPs was observed using scanning electron microscopy (SEM), and the mapping confirmed the successful doping of Ag nanoparticles. Successful coating of SiO2 was confirmed using transmission electron microscopy (TEM). Fluorescence spectra were used to compare changes in luminescence intensity before and after doping Ag nanoparticles. The reason for the increase in luminescence intensity after doping with Ag nanoparticles was simulated using first-principles calculations. The cytotoxicity of Ag-UCNPs-SiO2 was tested via the cell counting kit-8 (CCK-8) method, and its imaging ability was characterized using the micro-CT method.

Is the production of the “AnchoisFert” organic fertilizer via the circular economy process based on omega-3 lipid extraction of milled anchovy fillet leftovers with citrus limonene followed by mild drying economically and technically viable? This study answers this question and identifies the main obstacles, chiefly of economic and organizational nature, to be overcome prior to commercialization of this new organic fertilizer. Along with non-variable and proven efficacy, successful competition with conventional organic and inorganic fertilizers requires affordable cost and regular supply. This, inter alia, requires to establish new and mutually beneficial relationship between bioeconomy firms and fish processing companies.

The crystals, C11H4BrF5N2S, (I), 1-((4-bromothiophen-2-yl)methylene)-2-(perfluorophenyl)hydrazine and C12H6BrF5N2S, (II), 1-((4-bromo-5-methylthiophen-2-yl)methylene)-2-(perfluorophenyl)hydrazine are molecules with two rings and hydrazone part like a centre of the molecule. The compounds have been synthesized and characterized by elemental, spectroscopic (¹H-NMR) analysis. The crystal structures of the solid phase were determined by single crystal X-ray diffraction method. They crystallize in the monoclinic space group with Z = 4 and Z = 2 molecules per unit-cell. The compound (I) crystallizes as a racemate in the centrosymmetric space group and the compound (II) crystallizes as a non-racemate in the non-centrosymmetric space group. The “absolute configuration and conformation for bond values” were derived from the anomalous dispersion (ad) for (II). The crystal structures are revealed diverse non-covalent interactions such as intra- and interhydrogen bonding, π-ring···π-ring, C-H···π-ring and they were investigated. The expected stereochemistry of hydrazones atoms C7, N2 and N1 were confirmed for (I) and (II). The hole molecule of the (I), and (II) possesses “a boat conformation” like a 6-membered ring. The results of the single crystal studies are reproduced with the help of Hirshfeld surface study and Gaussian software.

One of the potential sources of rare-earth elements (REEs) is the solid waste from alumina industry - bauxite residue, known as “red mud” (RM). The main REEs from the raw bauxite are concentrated in RM after the Bayer leaching process. The earlier worldwide studies were focused on the scandium (Sc) extraction from RM by concentrated acids to enhance the extraction degree. This leads to the dissolution of major oxides (Fe2O3 and Al2O3) from RM. This article studies the possibility of selective Sc extraction from alkali fusion red mud (RMF) by diluted nitric acid (HNO3) leaching at pH ≥ 2 to prevent co-dissolution of Fe2O3. RMF samples have been analyzed by X-ray fluorescence spectrometry (XRF), X-ray diffraction (XRD), electron probe microanalysis (EPMA), and inductively coupled plasma mass spectrometry (ICP-MS). Sc extraction has been found to be 71.2 % at RMF leaching by HNO3 at pH=2 and at 80 °C during 90 min. The kinetic analysis of experimental data by the shrinking core model has shown that Sc leaching process is limited by the interfacial diffusion and the diffusion through the product layer. The apparent activation energy (Ea) was 19.5 kJ/mol. We have established that according to EPMA of RMF, Sc is associated with iron minerals; it could act as the product layer. The linear dependence of Sc extraction of magnesium (Mg) extraction has been revealed. This fact indicates that Mg can act as a leaching agent of Sc presented in RMF by ion-exchangeable phase.

Starch is a biopolymer with wide potential for the generation of new biodegradable packages due to its high availability and low price. However, due to its weak functional properties, it is necessary to limit the interaction of some hydroxyl, and to evaluate blends with other polymers to improve their performance. Glycerol plasticized acetylated corn starch films were developed by the casting method, and the impact of incorporating chitosan (TPS:CH) at various proportions (75:25, 50:50, and 25:75 v/v) was studied. The effect of the chitosan ratios on the films' physical, mechanical, water vapor barrier, and thermal properties was evaluated. Chitosan protonated amino groups promote the formation of intermolecular bonds, improving the tensile strength, the thermal stability, the water adsorption capacity, and the gas barrier of starch films. Where the film composed of TPS25-CH75 was the one that presented the best barrier to water vapor. These composite films are a good option for development of biodegradable packaging.