The local and global order in dense packings of linear, semi-flexible polymers of tangent hard spheres are studied by employing extensive Monte Carlo simulations at increasing volume fractions. Chain stiffness is controlled by a tunable harmonic potential for the bending angle whose intensity dictates the rigidity of the polymer backbone as a function of the bending constant and equilibrium angle. The studied angles range from acute to obtuse ones, reaching the limit of rod-like polymers. We analyze how packing density and chain stiffness affect the ability of chains to self-organize at the local and global levels. The former corresponds to crystallinity as quantified by the Characteristic Crystallographic Element (CCE) norm descriptor, while the latter is computed through the scalar orientational order parameter. In all cases, we identify the critical volume fraction for the phase transition and gauge the established crystal morphologies, developing a complete phase diagram as a function of packing density and equilibrium bending angle. A plethora of structures is obtained, ranging from random hexagonal closed packed morphologies of mixed character and almost perfect face centered cubic (FCC) and hexagonal close-packed (HCP) crystals at the level of monomers, to nematic mesophases, with prolate and oblate mesogens at the level of chains. For rod-like chains, hysteresis is observed between the establishment of long-range nematic order and crystallization, while for right-angle chains both transitions are synchronized. A comparison is also provided against the analogous packings of monomeric and fully flexible chains of hard spheres.

Theories on life’s origin generally acknowledge the advantage of a semi-permeable vesicle (protocell) for enhancing the chemical reaction-diffusion processes involved in abiogenesis. However, more and more evidence indicates that the origin of life concerned the photo-chemical dissipative structuring of the fundamental molecules under UV-C light. In this paper, we analyze the Mie UV scattering properties of such a vesicle made from long chain fatty acids. We find that the vesicle could have provided early life with a shield from the faint, but dangerous, hard UV-C ionizing light (180-210 nm) that probably bathed Earth’s surface from before the origin of life and until perhaps 1,500 million years after, until the formation of a protective ozone layer as a result of the evolution of oxygenic photosynthesis.

In this work Cu2O nanoparticles (NPs) were created in-situ on graphene functionalized with Thermomyces lanuginosus lipase (G@TLL) where site-oriented supported TLL acted as template and binder in the presence of copper salt by tailorable synthesis under mild conditions, producing a heterogeneous catalyst. Cu2O NPs was confirmed by XRD and XPS. The TEM microscopy showed that the nanoparticles were homogeneously distributed over the G@TLL surface with sizes of 53 nm and 165nm. This G@TLL-Cu2O hybrid was successfully used in the degradation of toxic organic compounds such as trichloroethylene (TCE) and Rhodamine B (RhB). In the case of TCE, the hybrid presented a high catalytic capacity, degrading 60 ppm of product in 60 min in aqueous solution and room temperature without the formation of other toxic subproducts. In addition, a TOF value of 7.5 times higher than the unsupported counterpart (TLL-Cu2O) was obtained, demonstrating the improved catalytic efficiency of the system in the solid-phase. The hybrid also presented an excellent catalytic performance for the degradation of Rhodamine B (RhB) obtaining a complete degradation (48ppm) in 50 min in in aqueous solution and room temperature and with the presence of a green oxidant as H2O2.

Ultra-short 230 fs laser pulses of 515 nm wavelength were tightly focused into 700 nm focal spots and utilised in opening ~ 0.4 − 1 μm holes in alumina Al2O3 etch masks with 20-50 nm thickness. Such dielectric masks simplify fabrication of photonic crystal (PhC) light trapping patterns for the above-Lambertian performance of high efficiency solar cells. Conditions of laser ablation of transparent etch masks and effects sub-surface Si modifications were revealed by plasma etch- ing, numerical modeling, and minority carrier lifetime measurements. Mask-less patterning of Si is proposed using fs-laser direct writing for dry plasma etch of Si.

For a wide industrial application of magnesium alloys, a method for imparting high damping properties while maintaining mechanical properties is required. Controlling the crystallographic texture seems to be useful, because dislocations are known to have a significant influence on the damping characteristics of magnesium alloys. Therefore, the effect of twinning and annealing, which can affect to the recrystallization were investigated in this study. An AZ31 alloy was hot rolled at 673K with a reduction ratio of 10 % and 50 %, and then annealed at 673K and 723K for 0.5, 1, 2, and 3H respectively. SEM-EBSD was used to examine the microstructure and texture. In addition, each specimen’s hardness and internal friction were contemporarily measured. As a result, hot rolling produced tensile twins and their fraction increased with internal friction when the reduction ratio increased. Due to annealing, a discontinuous type of static recrystallization occurred within the twinning grains, and was highly activated along with the increasing annealing temperature and the fraction of twinning. In the samples annealed at 723K, the internal friction continuously increased over the annealing time, whereas in the samples annealed at 673K, the decrease in dislocation density was delayed while, the internal friction showed a relatively low value.

The design of artificial helicoidal molecules derived from metal ions with biological properties is one of the objectives within Metallosupramolecular Chemistry. Herein, we report three zinc helicates derived from a family of bisthiosemicarbazone ligands with different terminal groups, Zn2(LMe)2∙2H2O 1, Zn2(LPh)2∙2H2O 2 and Zn2(LPhNO2)2 3, obtained by an electrochemical methodology. These helicates have been fully characterized by different techniques, including X-Ray diffraction. Biological studies of the zinc(II) helicates such as toxicity assays with erythrocytes and interaction studies with proteins and oligonucleotides were performed, demonstrating in all cases low toxicity and an absence of covalent interaction with the proteins and oligonucleotides. The in vitro cytotoxicity of the helicates was tested against MCF-7 (human breast carcinoma), A2780 (human ovarian carcinoma cells), NCI-H460 (human lung carcinoma cells) and MRC-5 (normal lung human fibroblast), comparing the IC50 values with cisplatin. We will try to demonstrate if the terminal substituent of the ligand precursor exerts any effect in toxicity or in the antitumor activity of the zinc helicates.

Magnetoelectric (ME) sensor is a new type magnetic sensor with ultrahigh sensitivity, low power consumption, and suitable for the measurement of low frequency weak magnetic field. In this study, metglas/PZT-5B ME sensor with a mechanical resonance frequency f_res of 60.041 kHz was prepared. It is interesting to note that its magnetic field resolution reaches 0.20 nT at f_res and 0.34 nT for DC field, respectively. In order to measure the ultralow frequency AC magnetic fields, a frequency upconversion technique was employed. Under this technique, a limit of detection (LOD) of AC magnetic field lower than 1 nT at 8 Hz is obtained, and the minimum LOD of 0.51 nT is achieved at 20 Hz. The high resolution ME sensor with sub-pT level is promising in the field of low frequency weak magnetic field measurement technology.

Precise monitoring of different environmental parameters and contaminations during food processing and storage is a key factor for maintaining its safety and nutritional value. Thus, developing reliable, efficient, cost-effective sensor devices for these purposes is of utmost importance. In this paper, we show that Poly-(diallyl-dimethylammonium chloride)/reduced Graphene oxide (PDAC/rGO) films produced by a simple Layer-by-Layer deposition can be effectively used to monitor temperature, relative humidity and the presence of volatile organic compounds as indicators for spoilage odors. At the same time, they show potential for electrochemical detection of organophosphate pesticide dimethoate. By monitoring the resistance/impedance changes during temperature and relative humidity variations or upon the exposure of PDAC/rGO films to methanol, good linear responses were obtained in the temperature range of 10-100 °C, 15-95 % relative humidity, and 35 ppm - 55 ppm of methanol. Moreover, linearity in the electrochemical detection of dimethoate is shown for the concentrations in the order of 102 µmol dm−3. The analytical response to different external stimuli and analytes depends on the number of layers deposited, affecting sensors’ sensitivity, response and recovery time, and long-term stability. The presented results could serve as a starting point for developing advanced multimodal sensor devices and sensor arrays with high potential for analytical applications in food safety and quality monitoring.

The results show that seven types of N-nitrosamines: N-nitrosodiethylamine (NDEA), N-Nitrosopiperidine (NPIP), N-nitrosodimethylamine (NDMA), N-nitrosopyrrolidine (NPYR), N-nitrosodipropylamine (NDPA), N-nitrosodibutylamine (NDBA) and N-nitrosodiphenylamine (NDphA) were reduced after heat treatment of pork steaks marinated with L. plantarum MI-LP1, S. carnosus LM-SC1, S. vitulinus LM-SV1. Selected LAB suppressed the formation of putrescine and spermine, lowered acid and peroxide values, which were significantly lower than in the control samples, then P≤0.05 in all cases. The nitrites and nitrates amounts were significantly decreased in pork steaks samples marinated with L. plantarum MI-LP1 and S. carnosus MI-SV1 strains. These results presented that selected lactic acid bacteria could be used for marinating pork steaks to improve quality characteristics and reduce N-nitrosamine formation during grilling.

Ultra-short 230 fs laser pulses of 515 nm wavelength were tightly focused into 700 nm focal spots and utilised in opening ~ 400 nm nano-holes in a Cr etch mask that was tens-of-nm thick. Nano-holes ablated at slightly above the threshold of ablation irradiance became nano-disks and nano-rings at slightly lower pulse energies. Subtle sub-1 nJ pulse energy control was harnessed to pattern large surface areas with controlled nano-alloying of Si and Cr. This technique is extendable to vacuum-free large area patterning of nanolayers by alloying them at distinct locations with sub-diffraction resolution. Such metal masks with nano-hole opening can be used for formation of random patterns of nano-needles with sub-100 nm separation when applied to dry etching of Si.

To provide carbon steel a long corrosion protection effect in NaCl solution with various pH, a pH-controlled intelligent inhibitor based on poly-acrylamide (PAM) and oleate imidazoline (OIM) was synthesized. SEM, FT-IR and TGA results indicating the OIM inhibitor was successfully loaded into PAM hydrogel with a very high content (39.64 wt%). The OIM release behavior from hydrogel structure have two stages, quickly release and sustained release. The pH of solution could affect the initial release kinetics of OIM inhibitor and the diffusion path in hydrogel structure. Weight loss measurement of L80 steel in different pH solution with OIM@PAM proved the inhibitor responsive release mechanism and an-ti-corrosion performance. The inhibition efficiency of OIM@PAM can maintain over 80% after long term immersion in harsh corrosive environment (pH 3), which is much higher than the inhibition efficiency of inhibitor in moderate corrosive solution.

Talbot effect is a self-imaging or lensless imaging phenomenon of a periodic grating illuminated by a collimated light beam at regular distances from the grating. Research on the Talbot effect has recently made significant strides thanks to the quick development of optical superlattices. The emergence of various applications of this effect in fields such as optics, acoustics, X-ray, plasmonics, and information processing has led to the increasing importance of obtaining a Talbot carpet with the use of different structures. In this paper, we investigate the Talbot effect that originates from the tunneling effect between an ensemble of vertically coupled cylindrical quantum dots (QDs). The Talbot carpet can be manipulated by changing the parameters of the QD system. In the current paper, two modified Pöschl-Teller potentials were used to model the QDs ensemble. The exciton’s lifetime and tunneling time’s dependence on the first QD’s potential half-width is found for a fixed value of the external electric field. The nonlinear changes in the refractive index and absorption spectrum dependent on the tunneling effect are obtained. Afterward, the Talbot carpet formation is investigated, particularly the dependences of the formed periodic wavefront’s visibility on medium length, coupling field’s strength, and tunneling parameter. Finally, we have observed the intensity distribution of the diffraction field at Talbot half-distance.

specific finite detail modeling of the human body gives a capability primary enhancement to the prediction of damage risk all through automobile impacts. currently, car crash protection coun-termeasure improvement is based on an aggregate of testing with installed anthropomorphic check devices (i.e., ATD or dummy) and a mixture of multibody (dummy) and finite element de-tail (vehicle) modeling. If an incredibly easy finite element detail version can be advanced to cap-ture extra statistics beyond the abilities of the multi-body structures, it might allow advanced countermeasure improvement thru more targeted prediction of overall performance. Numerous research have been done on finite element analysis of broken femurs. However, there are two missing pieces of information: 1- choosing the right material properties and 2- designing a precise model including the inner structure of the bone. In this research, most of the chosen material properties for femur bone will be discussed and evaluated.

Terminalia arjuna possesses significant cardio protective, antidiabetic and antioxidant properties as these properties are described in Ayurveda. In the present study, three flavonoids were isolated through the separation and chromatographic purification of the whole plant material of T. arjuna. Spectroscopic characterization identified one of them as a new flavonoid “Terminalone A (1)” and two known flavonoids i.e. 6-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one (2) and 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one (3). The bioactivity studies showed considerable antibacterial and antioxidant (DPPH was used as a scavenger) potential for all the three compounds 1-3 where the compound 1 showed strong antibacterial and antioxidant activity.

The use of additive manufacturing in fabricating composite components has been gaining traction in the past decade. However, some issues with mechanical perfor-mance still need to be resolved. The issue of material porosity remains a pertinent one that needs more understanding to be able to determine viable solutions. Different re-searchers have examined the subject of porosity issues in AM-fabricated CFRP compo-sites. However, more research to quantitatively determine the effects of fabrication temperatures at the micro-scale is still needed. This study employed micro CT scan analysis to quantitatively compare the effects of fabrication temperatures at 230°C, 250°C, 270°C, and 290°C for CF-PA and CF-ABS composites. This followed an SEM evaluation which was used to determine the effects of the temperatures on interlayer and intralayer porosity generation. The porosity volume was related to the mechanical properties results in which it was determined how deposition temperatures affect the porosity volumes. It was also determined that semicrystalline composites are generally more affected by fabrication temperatures than amorphous composites, with the rela-tionship between porosity and mechanical properties also established. The overall po-rosity volume from the interlayer and intralayer voids was also determined, with the interlayer voids found to play a more determinant role in influencing the mechanical properties.

In past years, lithium-ion batteries (LIBs) can be found in every aspect of life, and batteries, as energy storage systems (ESSs), need to offer electric vehicles (EVs) more competition to be accepted in markets for automobiles. Thick electrode design could reduce the use of non-active materials in batteries that its energy density would be improved and its cost would be cut. However, thick electrodes are limited by their weak mechanical stability and poor electrochemical performance, these limitations could be classified as the critical cracking thickness (CCT) and the limited penetration depth (LPD). The understanding of the CCT and the LPD have been proposed and the recent works on breaking the CCT and improving the LPD are listed in this article. By comprising these attempts, some thick electrodes could not offer higher mass loading or higher accessible areal capacity that would defeat the purpose.

Magnetic nanoparticles based on iron oxides (MNPs-Fe) with magnetite or maghemite phases have been widely employed in bio-applications. Thus, they have been used as contrast agents in magnetic resonance imaging (MRI) and oncological treatments through different therapies. Besides, due to the vast health problem of multidrug-resistant bacterial infections, several studies have proposed MNPs-Fe as photothermal agents (PTAs) within antibacterial photothermal therapy (PTT). This work presents a quick and easy green synthesis (GS) to obtain MNPs-Fe using orange peel extract from orange waste from local commerce, which presents an environmentally friendly approach compared to traditional methods such as coprecipitation. The GS can be irradiated with microwaves to reduce the synthesis time drastically. We evaluated the weight yield of the GS and the physical-chemical and magnetic features of the synthesized MNPs-Fe. Besides their cytotoxicity in animal cell line ATCC RAW 264.7, their antibacterial activity against Staphylococcus Aureus (S. Aureus) and Escherichia Coli (E. Coli) was assessed. We found that the MNPs-Fe synthesized using the GS, with 50% v/v of NH4OH and 50% v/v of orange peel extract (50GS-MNPs-Fe) had an excellent weight yield, negligible cytotoxicity for concentrations of MNPs-Fe below 250 µg·mL-1 in 24 hours, and 8 days. In the MNPs-Fe surface, we identified a coating of organic molecules (~ 25 nm) such as terpenes, aldehydes, etc. MNPs-Fe inhibited S. Aureus and 2.54 log10 (CFU) of E. Coli under red LED light irradiation (630 nm, 65.5 mW·cm-2, 30 min). Likewise, they exhibited a superparamagnetic (SPM) behavior for temperatures above 60 K, with a size of 49.3±9.6 nm and saturation magnetization (Ms) of 72.83 and 44.16 emu·g-1 at 60 and 300 K, respectively. Therefore, 50GS-MNPs-Fe are excellent candidates as broad-spectrum PTAs in antibacterial PTT, magnetic hyperthermia (MH), or MRI.

Edible films were produced combining pectin (P) matrix with chitosan nanoparticle (CSNP), polysorbate 80 (T80), and garlic essential oil (GEO) as an antimicrobial agent. The CSNP were analyzed for their size and stability, and the films, throughout their contact angle, scanning electron microscopy (SEM), mechanical and thermal properties, WVP and antimicrobial activity. Four filming-forming suspension were investigated: PGEO (control); PGEO@T80; PGEO@CSNP; PGEO@T80@CSNP. The average particle size was 317nm with zeta potential reaching +21.4 mV, which indicated colloidal stability. The wettability of the films exhibited values of 65°, 43°, 78°, 64° respectively. In antimicrobial tests, the films containing GEO showed inhibition only by contact for S.aureus. For E. coli, the inhibition occurred only in films containing CSNP and by direct contact in the culture. The results indicate a promising alternative for designing stable antimicrobial nanoparticles for application in novel food active packaging.

Mechanochemical production of copper (II) isonicotinate Metal-Organic Framework ([Cu (INA)2]-MOF) and its modified magnetic iron composite ([Cu (INA)2]-MOF@Fe3O4]) allowed for the adsorptive removal of Terbutaline from water. A variety of characterization techniques, including Fourier, transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), X-ray diffraction (XRD), and scanning electron microscopy (SEM), were used to elucidate the distinct chemical and morphological features of the two advanced materials. The optimal adsorption conditions were determined by investigating a wide range of adsorption-related variables, including contact time, initial Terbutaline concentration, adsorbent dosages pH, and temperature. The chemistry involved in the adsorption process between the adsorbents and the adsorbate molecules was evaluated using the best-fitting models, such as kinetics, isotherms, and thermodynamics, and the regeneration study was performed to evaluate the adsorbents' reusability. Incredibly maximum adsorption capacities (Qmax) of 1667 and 2500 mg L-1 were attained within 40 minutes under alkaline pH 11 by the [Cu (INA)2]-MOF and the [Cu (INA)2]-MOF@Fe3O4, respectively. The adsorbents have been proven to be good for the adsorption of Terbutaline as a priority pollutant in an aqueous solution, with pseudo-first order and Langmuir as the best-fitting models for the kinetic and isotherm models respectively.

The conductor aluminum alloys Al-0.25wt.%Zr doped additionally with Х = Er, Si, Hf, and Nb were the objects of investigations. The fine-grained microstructure in the alloys was formed by Equal Channel Angular Pressing and Rotary Swaging. The thermal stability of the microstructure, specific electrical resistivity, and microhardness of the novel conductor aluminum alloys was investigated. The mechanisms of nucleation of the Al3(Zr,X) secondary particles during annealing the fine-grained aluminum alloys were determined using Jones-Mehl-Avrami-Kolmogorov equation. Using Zener equation, the dependencies of the mean secondary particle sizes on the annealing time were obtained on the base of analysis of the data on the grain growth in the aluminum alloys. The secondary particle nucleation during long-time low-temperature annealing (300 оC, 1000 hrs) was shown to go preferentially at the cores of the lattice dislocations. The Al-0.25%Zr-0.25%Er-0.20%Hf-0.15%Si alloy subjected to long-time annealing at 300 оC has the optimal combination of the microhardness and electrical conductivity (59.8%IACS, Hv = 480 ± 15 MPa).

The research was undertaken to study the way deformation behaves in ultrafine-grained (UFG) conducting Al-Zr alloys doped with Sc, Hf, and Yb. All in all, 8 alloys were studied with zirconium partially replaced by Sc, Hf, and/or Yb. Doping elements (X = Zr, Sc, Hf, Yb) in the alloys total 0.4 wt.%. The choice of doping elements is conditioned by possible precipitation of Al3X particles with L12 structure while annealing these alloys. Such particles provide higher thermal stability of a nonequilibrium UFG microstructure. Initial coarse-grained samples were obtained by induction casting. The UFG microstructure in the alloys was formed by Equal Channel Angular Pressing (ECAP) at 225°C. Superplasticity tests were carried out at temperatures ranging from 300 to 500 °C and strain rates varying between 3.310-4 and 3.310-1 s-1. The highest values of elongation to failure are observed in Sc-doped alloys. A UFG Al-0.2%Zr-0.1%Sc-0.1%Hf alloy has maximum ductility: at 450 °C and a strain rate of 3.310-3 s-1, relative elongation to failure reaches 765%. At the onset of superplasticity, stress–strain curves are characterized by a stage of homogeneous strain and a long stage of localized plastic flow. The dependence of homogeneous strain (eq) on test temperature in UFG Sc-doped alloys is increasing uniformly, which is not the case for other UFG alloys with eq(T) dependence peaking at 350-400 оС. Strain rate sensitivity coefficient of flow stress m is small and does not exceed 0.26-0.3 at 400-500 °C. In UFG alloys containing no scandium, m coefficient is observed to go down to 0.12-0.18 at 500 оС. It has been suggested that lower m values are driven by intensive grain growth and pore formation in large Al3X particles, which develop specifically at the ingot crystallization stage.

We synthesized iron(II)-triazole spin crossover compounds of the type [Fe(atrz)3]X2 and incorporated and deposited them on electrospun polymer nanofibers. In view of possible applications, we chose iron(II)-triazole-complexes that are known to exhibit spin crossover close to ambient temperature. Therefore we used the complexes [Fe(atrz)3]Cl2 and [Fe(atrz)3](2ns)2 (2ns = 2Naphthalenesulfonate) and analyzed them with IR-, UV/Vis and Mossbauer spectroscopy and with a SQUID magnetometer. The synthesized complexes were then in one attempt deposited on fibers of polymethylmethacrylate (PMMA) and in another attempt incorporated into core-shell like PMMA fiber structures. This was done via two different electrospinning methods. Deposition was performed by uniaxial electrospinning and incorporation was performed by coaxial electrospinning. The obtained polymer-complex-composites were then further investitgated by the same methods as the pure complexes as well as by SEM pictures and EDX measurements. The analysis by UV/Vis spectroscopy, Mössbauer spectroscopy and temperature-depended magnetic measurements with the SQUID magnetometer showed that the spin crossover properties were maintained and were not changed after the electrospinning processes and that the complexes were not harmed during the procedure.

The addition of active seed for increasing the precipitation rate leads to the formation of fine Al(OH)3 particles that complicates separation of solid from the mother liquor. In this study, the enhanced precipitation of coarse Al(OH)3 from sodium aluminate solution using active agglomerated seed was investigated. Aluminum salt (Al2(SO4)3) were used for active agglomerated seed precipitation at the initial of the process. About 50% of precipitation rate was obtained when these agglomerates were used as a seed in the amount of 20 g L–1 at 25 °C within 10 h. The agglomerated active seed and precipitate samples were characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM) and Fourier-transform infrared spectroscopy (FTIR). SEM images showed that agglomerates consist of flake-like particles that can be stick together by bayerite (β-Al(OH)3) acting as a binder. The precipitation temperature above 35 °C and the high concentration of free alkali (αk > 3) lead to the agglomerates refinement that can be associated with the bayerite dissolution.

Lithium rich layered oxides (LRLO) are a wide class of innovative active materials for positive electrodes in lithium-ion (LIB) and lithium-metal secondary batteries (LMB). LRLOs are over-stoichiometric layered oxides rich in lithium and manganese, with general formula Li1+xTM1-xO2, where TM is a blend of transition metals comprising Mn (main constituent), Ni, Co, Fe and others. Due to the very variable composition and the extended defectivity their structural identity is still debated among researchers being likely an unresolved hybrid between a monoclinic (mC24) and a hexagonal lattice (hR12). Once casted in composite positive electrode films and assembled in LIBs or LMBs, LRLOs can delivery reversible specific capacities above 220-240 mAhg-1, thus beyond any other available intercalation cathode material for LIBs, with mean working potential above 3.3-3.4 V vs Li for hundreds of cycles in liquid aprotic commercial electrodes. In this review we critically outline the recent advancements in the fundamental understanding of the physico-chemical properties of LRLO as well as the most exciting innovations in their battery performance. We focus in particular on the elusive structural identity of these phases, on the complexity of the reaction mechanism in batteries as well as on practical strategies to minimize or remove cobalt from the lattice while preserving the outstanding performance upon cycling.

The annual energy matrix has been changing in the last years because of the necessity of less dependence on fossil fuels, which are running out on the planet. Therefore, a study was started to simulate the most efficient production of H2 through COMSOL Multiphysics®, as it is a gas that in the future will be essential to supply the world's energy necessities, due to its easy to get and insert in piped gas pipes. From this study, we were able to present an optimization of parameters that presents good indications of how to obtain efficient hydrogen production in an idealized reactor.

Al-6%Mg-Sc-Zr alloys with the total ratio of Sc + Zr = 0.32 wt.% make up the target of this research. The content of scandium and zirconium varied with an increment of 0.02%. The alloys were produced by induction casting. Their ultrafine-grained (UFG) microstructure was formed with Equal Channel Angular Pressing (ECAP). Such cast alloys have a homogeneous macrostructure formed by small equiaxed grains in the central part of the ingot and columnar crystals along the edges of the cross section. After ECAP, the average grain size in the alloy specimens is 0.5–1 µm. The average grain size does not depend on the ratio of Sc and Zr in these alloys. Superplasticity tests were performed at temperatures ranging from 300 to 500 °C and at a strain rate varying between 3.3·10-3 and 3.3·10-1 s-1. UFG Al-6%Mg-0.20%Sc-0.12%Zr and Al-6%Mg-0.18%Sc-0.14%Zr alloys exhibit the highest superplasticity. It was suggested that changes in Sc:Zr ratio affect spatial distribution and composition of the following precipitating particles: Al3Sc, Al3Zr, Al3(ScxZr1-x). An increase in Zr concentration is shown to reduce the susceptibility of UFG alloys to cavitation fracture.

In the field of metallurgy, there are many factors that influence the final quality of cast iron. These are mainly charge materials, chemical composition, metallurgical preparation up to the final casting process. Even small deviations from metallurgical processing lead to fluctuations in melt quality and the occurrence of casting defects. Charge materials has a significant impact on the quality of cast iron, especially steel scrap, which is increasingly used from an economic and ecological point of view, especially when melting cast iron in electric furnaces. Cast iron produced from a higher proportion of steel scrap in the charge has higher hardness and tensile strength. On the other side, these cast irons has a higher tendency to chillout, brittleness, shrinkage, pearlitic microstructure, stresses and higher purity due to the difference in hardness at different wall thicknesses of the castings. It is the high hardness that is the problem in the final machining of castings. These negative properties are recorded mainly in heavy thick-walled castings with higher tensile strength and hardness. This negative effect is mainly due to the nitrogen content in the steel scrap. Based on these knowledges, operating melts were realized in the foundry's operating conditions. The influence of steel scrap in the charge and the possibility of eliminating its negative effects on the properties of cast iron were investigated.

Yerba mate waste (YMW) were used to produce kombucha beverage, and the obtained microbial cellulose produced as by product (KMW) was used to reinforce mechanically recycled poly(lactic acid) (r-PLA) matrix. Microbial cellulosic particles were also produced in pristine yerba mate for comparison (KMN). To simulate the revalorization of industrial PLA products rejected during the production line, PLA was subjected to three extrusion cycles and the resultant pellets (r3-PLA) were then plasticized with 15 wt.% of acetyl tributyl citrate ester (ATBC) to obtain optically transparent and flexible films by solvent casting method. The plasticized r3-PLA-ATBC matrix was then loaded with KMW and KMN in 1 and 3 wt.%. The use of plasticizer allowed a good dispersion of microbial cellulose particles into the r3-PLA matrix, allowing to obtain flexible and transparent films which showed good structural and mechanical performance. Additionally, the obtained films showed antioxidant properties, as it was proven by release analyses conducted in direct contact with a fatty food simulant. The results suggest the potential interest of these recycled and biobased materials that are obtained from the revalorization of food waste for their industrial application in food packaging or agricultural films.

The aim of this study is to study the effect of aging in different media (deionized water and artificial saliva) on the force/torque generation by thermoplastic orthodontic aligners. Ten thermoformed aligners made of Essix ACE® thermoplastic sheets were aged in deionized water and in artificial saliva over two weeks at 37 C, five in each medium. The force/torque generated on upper second premolar (Tooth 25) of a resin model was measured at day 0 (before aging), 2, 4, 6, 10, and 14, using a biomechanical test set-up. The results showed that the thermocycling of aligners has no significant impact on their force/torque decay. No significant differences were also found in force/torque between the aligners stored in deionized water nor artificial saliva. The vertical extrusion-intrusion forces were measured in the range of 1.4 to 4.6 N, the horizontal oro-vestibular forces were 1.3 to 2.5 N, while the torques on mesio-distal rotation were 5.4 to 41.7 Nmm. It could be concluded that the influence of saliva on the mechanical properties can be classified as insignificant, and no significant difference between artificial aging in deionized water or artificial saliva was observed.

[Co(AMPY)(DAPY)Cl2(H2O)].H2O (1) [Cu(AMPY)(DAPY)Cl2(H2O)].H2O (2) [Zn(AMPY)(DAPY)Cl2(H2O)] (3) were prepared from the ligands; AMPY = 2-amino-4-methylpyrimidine (L1), DAPY = 2,3-diaminopyridine (L2) and CoCl2.6H2O, CuCl2.2H2O and ZnCl2 in water/ethanol solutions and the three products characterized by elemental analysis, ultraviolet-visible spectroscopy (UV–Vis), Fourier-transform infrared spectroscopy (FT-IR), magnetic susceptibility, molar conductivity methods, and TGA analysis. The X-ray powder diffraction of the Co(II), Cu(II), and Zn(II) compounds showed that the geometry of monoclinic and SEM analysis revealed their morphology with a smooth surface. Molecular modeling was performed for all compounds using the density functional method DFT/B3LYP to study the structures and the frontier molecular orbitals (HOMO and LUMO). We have used Gaussian09 software for the calculations. In this study, different complexes were tested against Gram negative and Gram positive bacterial species to give insight into their broad-spectrum effects. The used pathogenic strains were two Gram positive species "Staphylococcus aureus and Micrococcus luteus" and two Gram negative species "Salmonella thyphimurium and Escherichia coli. The antifungal activity was evaluated against a pathogenic reference strain of the yeast Candida albicans. The antimicrobial and antioxidant assay results demonstrate that the tested compounds are effective against Gram positive and negative bacteria. Additionally, the compounds have an antifungal effect against Candida albicans with a maximum inhibitory zone of 2.5cm. The results demonstrated high antioxidant potential for the Zn(II) complex with a DPPH scavenging of 91.5%, however, the Cu(II) complex was low (16.5%). The data of docking with tyrosyl-tRNA synthetase presented that all compounds fit very well in the catalytic pockets of the proteins of the receptor.

The advent of graphene opens up the research into two-dimensional (2D) material, which is considered as a revolutionary material in the future. Due to its unique geometric structure, graphene exhibits a series of exotic physical and chemical properties. Besides, single-element-based 2D materials (Xenes) have garnered tremendous interest. At present, 16 kinds of Xenes (silicene, borophene, germanene, phosphorene, tellurene, etc.) have been explored, mainly distributed in the third, fourth, fifth and sixth main groups. The current methods to prepare monolayer or few-layer 2D materials include epitaxy growth, mechanical exfoliation, and liquid phase exfoliation. Although two Xenes (aluminene and indiene) have not been synthesized due to the limitations of synthetic methods or stability of Xenes, other Xenes have been successfully realized by elaborately artificial design and synthesis. Focusing on elemental 2D materials, this review mainly summarizes the recently reported work about tuning the electronic, optical, mechanical, or chemical properties of Xenes via surface modifications achieved by controllable approaches (doping, adsorption, strain, intercalation, phase transition, etc.) to broaden the applications in various fields, including spintronics, electronics, optoelectronics, superconducting, photovoltaics, sensors, catalysis, and biomedicines. These advances in surface modification of Xenes have laid a theoretical and experimental foundation for the development of 2D materials and their practical applications in diverse fields.

The results of studying the effect of particles of few-layer graphene (FLG) synthesized by self-propagating high-temperature synthesis (SHS) on the complex of strength and thermo physical properties of polymer composite products obtained by DLP 3D printing are presented. It has been discovered to achieve an increase in thermo physical and strength parameters of polymers modified by FLG compared with samples made on the unmodified base resin. This result was achieved due to low defectiveness, namely the absence of Stone-Wales defects in the structure of FLG due to the homogeneous distribution of FLG over the volume of the polymer in the form of highly dispersed aggregates. It was possible to increase hardness by 120 %, bending strength by 102 %, Charpy impact strength by 205 %, and thermal conductivity at 25 °C by 572 % at concentrations of few-layer graphene of no more than 2 wt. %.

Resolving small molecule mixtures by nuclear magnetic resonance (NMR) spectroscopy has been of great interest for a long time for its precision, reproducibility and efficiency. However, spectral analyses for such mixtures are often highly challenging due to overlapping resonance lines and limited chemical shift windows. The existing experimental and theoretical methods to produce shift NMR spectra in dealing with the problem have limited applicability owing to sensitivity issues, inconsistency and / or requirement of prior knowledge. Recently, we have resolved the problem by decoupling multiplet structures in NMR spectra by the wavelet packet transform (WPT) technique. In this work, we developed a scheme for deploying the method in generating highly resolved WPT NMR spectra and predicting the composition of the corresponding molecular mixtures from their 1H NMR spectra in an automated fashion. The four-step spectral analysis scheme consists of calculating WPT spectrum, peak matching with a WPT shift NMR library, followed by two optimization steps in producing the predicted molecular composition of a mixture. The robustness of the method was tested on an augmented dataset of 1000 molecular mixtures, each containing 3 to 7 molecules. The method successfully predicted the constituent molecules with a median true positive rate of 1.0 against the varying compositions, while a median false positive rate of 0.04 was obtained. The approach can be scaled easily for much larger datasets.

Herein, we demonstrate the synthesis of sandwiched composite nanomagnets, which consist of hard magnetic Cr-substituted hexaferrite cores and magnetite outer layers. The hexaferrite plate-like nanoparticles with average dimensions of 36.3 nm × 5.2 nm were prepared by glass crystallization method and were covered by spinel-type iron oxide via thermal decomposition of iron acetylacetonate in hexadecane solution. The hexaferrite nanoplates act as seeds for the epitaxial growth of the magnetite, which results in uniform continuous outer layers on both sides. The thickness of the layers can be adjusted by controlling the concentration of metal ions. In this way, layers with average thickness of 3.7 and 4.9 nm were obtained. Due to an atomically smooth interface the magnetic composites demonstrate the exchange coupling effect, acting as single phases during remagnetization. The developed approach can be applied to any spinel-type material with matching lattice parameters and opens the way to expand the performance of hexaferrite nanomagnets due to a combination of various functional properties.

The study of the human microbiome is a multidisciplinary area that affects from the field of technology to that of personalized medicine. The possibility of using microbiota biomarkers for the improvement in the diagnosis and monitoring of diseases (e.g. cancer), health conditions (e.g. obesity) or clinical parameters (e.g. ageing) has aroused great expectations, also in the scope of bio-electroanalytical chemistry. The well-known advantages of electrochemical transduction: high sensitivity, rapid response and possibility of miniaturization, together with the potential of new nanomaterials to improve both the design of electrode platforms and the performance of the resulting electrochemical biosensors make presumably a huge development in the next few years providing a better understanding of human microbiome entities. In this review article, the recent applications of electrochemical (bio)sensors for monitoring microbial metabolites and biomarkers of diseases related to different types of the human microbiome, with a special focus on the gastrointestinal microbiome, are reviewed. Examples of electrochemical devices applied to real samples are critically discussed as well as the challenges and prospects to be faced.

The global development of bioeconomy is impossible without technologies for comprehensive processing of plant renewable resources. The use of proven pretreatment technologies raises the possibility of industrial implementation of enzymatic conversion of polysaccharides from lignocellulose considering the process complexity. For instance, a well-tuned kraft pulping produces a substrate easily degraded by cellulases and hemicelulases. Enzymatic hydrolysis of bleached hardwood kraft pulp was carried out using an enzyme complex of endoglucanases, cellobiohydrolases, b-glucosidases and xylanases produced by recombinant strains of Penicillium verruculosum at a 10 FPU/g mixture rate and a 10 % substrate concentration. As a result of biocatalysis the following products are obtained: sugar solution, mainly glucose, xylobiose, xylose, as well as other minor reducing sugars; modified complex based on cellulose and xylan. The composition of biomodified kraft pulp was determined involving the use of HPLC. The method for determining the degree of crystallinity on an X-ray diffractometer was used to characterize the properties. The article shows the possibility of producing modified cellulose cryogels by amorphization with concentrated 85 % H3PO4 followed by precipitation with water and supercritical drying. Analysis of the enzymatic hydrolysate composition reveals the predominance of glucose (55...67 %) in reducing sugars with a maximum content of up to 6 % in the solution after 72 hours. The properties and structure of modified kraft pulp were shown to change during biocatalysis, in particular, the degree of crystallinity increased by 5 % after 3 hours of enzymatic hydrolysis. We obtained cryogels based on the initial and biomodified kraft pulp with conversion rates of 35, 50 and 70 %. The properties of these cryogels are not inferior to those based on industrial microcrystalline cellulose, as confirmed by the specific surface area, degree of swelling, porosity and SEM images. Thus, kraft pulp enzymatic hydrolysis offers prospects not only for producing sugar-rich hydrolysates for microbiological synthesis, but also for producing cellulose powders and cryogels with specified properties.

Recently, the interest in silicon-based detectors capable of detecting single photons in the near-infrared is growing mainly due to LiDAR applications, autonomous driving in particular. Silicon single-photon avalanche diodes are one of the most interesting single-photon NIR technology available on the market, nevertheless, their efficiency is hindered by the low absorption coefficient of Si in the NIR. The idea is the integration of CMOS-compatible nanostructures, specifically, silver grating array supporting Surface Plasmons Polaritons (SPPs), to confine superficially the incoming NIR photons and therefore increase photons probability to generate an electron-hole pair. The plasmonic silver array is geometrically fine-tuned using time domain simulation software to achieve maximum detector performance at 950 nm. Then, the plasmonic silver array is integrated by means of the focused ion beam technique on the detector. Finally, the integrated detector is electro-optically characterized, demonstrating a quantum efficiency of 13 at 950 nm, 2,2 times more than the reference detector. This result suggests the production of a device capable of detecting single NIR photons, at a very low cost and compatible with CMOS, thus integrable on existing technology platforms.

3-(3,4-Dichlorophenyl)-5-(1H-indol-5-yl)-1,2,4-oxadiazole was synthesized via the condensation of 3,4-dichlorobenzamidoxime and methyl 1H-indole-5-carboxylate using superbasic medium (NaOH/DMSO). The compound was tested as a potential inhibitor of human monoamine oxidase (MAO) A and B. It demonstrated notable inhibition with an IC50 value of 0.036 μM for MAO-B and isoform specificity. The product was characterized by 1H NMR, 13C NMR, and HRMS. In conclusion, the new active MAO-B inhibitor may serve as a candidate for the future discovery of therapeutic agents for neurodegenerative disorders such as Parkinson’s disease.

The present manuscript describes the use of natural fibers as natural and sustainable reinforcement agents for advanced biobased composite materials for strategic sectors, such as construction. The characterization carried up have shown the potential of both hemp and linseed natural fibers and their composites to be used as insulation materials. Nevertheless, linseed shows better mechanical performance and hemp a higher fire resistance. Demonstrating that although natural fibers have similar properties each of them should be used specifically for a purpose. Besides the work also evaluates the use of bio matrixes in composites, demonstrating their feasibility and how they impact the properties of the final material, our bio resin enhances fire resistance and decrease the water absorption capacity of the natural fibers. Enabling the use of such composites as a final product. Therefore, it has been demonstrated that it is possible to manufacture a biocomposite with non woven natural fibers. In fact, for properties such as thermal conductivity, they are able to compete with current materials. Proving that biomaterials are a suitable solution for developing sustainable products fulfilling the requirements of the end user applications.

Aerogel-based adsorbents present extraordinary sorption capacity for hexavalent uranium that can be as high as 8.8 mol kg–1 (2088 g kg–1). The adsorption data follow generally the Langmuir isotherm model and the kinetic data are better described by the pseudo-second-order kinetic model, which is associated with chemisorption. Evaluation of the thermodynamic data reveals that the adsorption is generally an endothermic, entropy-driven process (ΔHo, ΔSo > 0). Spectroscopic studies (e.g., FTIR, XPS) indicate that the adsorption is based on the formation of in-ner-sphere complexes between surface active moieties and the uranyl cation. Regeneration and uranium recovery by acidification and complexation using carbonate or chelating ligands (e.g., EDTA) have been found to be successful. The application of aerogel-based adsorbents to uranium removal from industrial processes and uranium-contaminated waste waters was also successful, assuming that these materials could be very attractive as adsorbents in water treatment and uranium recovery technologies. However, the selectivity of the studied materials towards hexavalent uranium is limited suggesting further development of aerogel materials which could be modified by surface derivatization with chelating agents (e.g., salophen, iminodiacetate) presenting high selectivity for uranyl moieties.

Ultralong carbon nanotubes (UCNTs) are highly demanded for nanocomposites applications because of their magnificent physical and chemical properties. UCNTs are synthesized by catalytic chemical vapor deposition (CCVD) method and, before using as fillers in nanocomposites, should be purified from residual catalyst and non-CNT particles without significant destruction or scissoring of UCNTs. The role of water vapor for purification of UCNTs is investigated, the importance of water assistance in this process is confirmed. It was shown that wet air treatment of products of UCNTs CCVD synthesis under mild conditions can be used to decrease sufficiently residual catalyst content without significant carbon losses in comparison with the results obtained with dry air, while the residual iron content was shown to influence heavily on the subsequent oxidation of different forms of carbons, including UCNTs. The increasing of D/G ratio of Raman spectra after wet air treatment of products of UCNTs CCVD synthesis makes it possible to conclude that iron catalyst particles transform into iron oxides and hydroxides that caused inner structural strains and destruction of carbon shells improving removal of the catalyst particles by subsequent acid treatment. UCNTs purification with water assistance can be used to develop economically and ecologically friendly methods for obtaining fillers for nanocomposites of different applications.

Rocks are materials with a wide variety of structures and properties. These can be unprocessed conglomerates of conglomerated minerals as well as crystallized outcrop or metamorphic rocks. Their processing, especially shaping, poses many technological difficulties. Therefore, it is very important to answer the question of how these natural materials yield to high-pressure water jet and abrasive water. It is equally important to determine the effect of key process parameters such as pressure, water nozzle diameter and feed rate on cutting efficiency. The first two parameters determine the water output and power of the jet, while the third determines the jet erosion time per unit volume of material. Their interdependence, using appropriate evaluation indicators, allows to determine the energy intensity of processing and directions for its minimization.

The present work demonstrates the optimization of the ligand structure in the series of bis-phosphine oxide and carbamoylphosphine oxide representatives for efficient coordination of Tb3+ and Eu3+ ions with the formation of the complexes exhibiting high Tb3+- and Eu3+-centered luminescence. The analysis of the stoichiometry and structure of the lanthanide complexes obtained by XRD method reveals the great impact of the bridging group nature between two phosphine oxide moieties on the coordination mode of the ligands with Tb3+ and Eu3+ ions. The bridging imido-group facilitates the deprotonation of imido-bisphosphine oxide ligand followed by the formation of tris-complexes. The spectral and PXRD analysis of the separated colloids indicates that the high stability of the tris-complexes provides their safe conversion into polystyrenesulfonate-stabilized colloids under the solvent exchange method. The red Eu3+-centered luminescence of the tris-complex exhibits the same specificity in the solutions and the colloids. The pronounced luminescent response on the antibiotics ceftriaxone allows to sense the latter in aqueous solutions with the LOD value equal to 0.974 M.

In this study, we designed a new biosensing membrane for the development of an electrochemical glucose biosensor. To proceed, we used a chitosan-based hydrogel that entraps glucose oxidase enzyme (GOx) and we crosslinked the whole matrix using glutaraldehyde, which is known for its quick and reactive crosslinking behavior. Then, the stability of the designed biosensors was investigated over time according to different storage conditions (in PBS solution at temperatures of 4 °C and 37 °C and in the presence or absence of glucose). In some specific conditions, we found that our biosensor is capable to keep its stability for more than six months of storage. We also included catalase to protect the biosensing membranes from the enzymatic reaction by-products (e.g., hydrogen peroxide). This design protects the biocatalytic activity of GOx and enhances the biosensor lifetime.

The vulcanization of rubber compounds is an exothermal process. A carbon black-filled and natural rubber-based (NR) formulation was mixed with different levels of sulfur (0.5, 1.0, 2.0, 4.0 and 6.0 phr) and studied with Differential Scanning Calorimetry (DSC) for the determination of the vulcanization enthalpy. It was found that the vulcanization enthalpy is dependent from the amount of sulfur present in the compound and the vulcanization heat released was -18.4 kJ/mol S if referred to the entire rubber compound formulation or -46.0 kJ/mol S if the heat released is referred only to the NR present in the compound. The activation energy for the vulcanization of the rubber compounds was also determined by a DSC study at 49 kJ/mol and found quite independent from the sulfur content of the compounds under study. A simplified thermochemical model is proposed to explain the main reactions occurring during the vulcanization. The model correctly predicts that the vulcanization is an exothermal process although it gives an overestimation of the vulcanization enthalpy which is larger for the EV vulcanization package and smaller for the conventional vulcanization system. If the devulcanization is conducted mechanochemically in order to break selectively the sulfur-based crosslinks, then the natural rubber compounds recovered from used tires can be re-vulcanized again and the exothermicity of such process can be measured satisfactorily with DSC analysis. This paper not only proposes a simplified mechanism of vulcanization and devulcanization but also proposes an analytical method to check the devulcanization status of the recycled rubber compound in order to distinguish truly devulcanized rubber from reclaimed rubber.

In spite of large-scale investigations of homogeneous single-site metallocene catalysts and systems based on them, the problem of controlling their activity, chemo- and stereoselectivity with the aim of developing efficient methods for the preparation of practically useful products of alkenes transformation, such as dimers, oligomers, and polymers, still remains topical. Here we studied catalytic activity of differently structured zirconocenes (10 examples of cyclopentadienyl and indenyl complexes) and co-catalysts activating the system, namely HAlBui2, MMAO-12 or (Ph3C)[B(C6F5)4] at low activator/Zr ratios in 1-hexene oligomerization reaction. The influence of catalyst structure and system composition on alkene conversion, type of products formed and reaction stereoselectivity was investigated. The composition of hydride intermediates forming in the systems L2ZrCl2 (L2= ansa-Me2CCp2)-HAlBui2-activator was studied by NMR and the participation of biszirconium hydride complex as the precursor of catalytically active sites of the alkene dimerization reaction was shown.

Nano/micron-sized bioactive glass (BG) particles are attractive candidates for both soft and hard tissue engineering. They can chemically bond to the host tissues, enhance new tissue formation, activate cell proliferation, stimulate the genetic expression of proteins, and trigger unique an-ti-bacterial, anti-inflammatory, and anti-cancer functionalities. Recently, composites based on bi-opolymers and BG particles have been developed with various state-of-the-art techniques for tis-sue engineering. Gelatin, a semi-synthetic biopolymer, has attracted the attention of researchers because it is derived from the most abundant protein in the body, viz., collagen. It is a polymer that can be dissolved in water and processed to acquire different configurations, such as hydro-gels, fibers, films, scaffolds, etc. Searching "bioactive glass gelatin" in the tile on Scopus renders 80 highly relevant articles published in the last ~10 years, which signifies the importance of such composites. First, this review addresses the basic concepts of soft and hard tissue engineering, in-cluding the healing mechanisms and limitations ahead. Then, current knowledge on gelatin/BG composites including composition, processing and properties is summarized and discussed both for soft and hard tissue applications. This review explores physical, chemical and mechanical features and ion-release effects of such composites concerning osteogenic and angiogenic respons-es in vivo and in vitro. Additionally, recent developments of BG/gelatin composites using 3D/4D printing for tissue engineering are presented. Finally, the perspectives and current challenges in developing desirable composites for the regeneration of different tissues are outlined.

Gastro-retentive floating microspheres were developed as a result of the recent advancements in floating delivery systems for drugs (FDDS), which included the uniform dispersion of multiparticulate dosage forms along the GIT. This could lead to more consistent drug absorption and a lower risk of local irritation. Microballoons (MB), a multi-unit extended release with a sphere-shaped cavity encased in a tough polymer shell, have been developed as a dosage form with exceptional buoyancy in the stomach. This preparation for constrained intestinal absorption is made to float on top of gastric acid, that has a relative density lower than 1.By using enteric acrylic polymers and the emulsion solvent diffusion method, microballoons are prepared and filled to drug in one‘s outer polymer casings. Enteric acrylic plastics are used to generate microballoons that are drug-loaded in one‘s external polymer casings and dissipate in a solution of dichloromethane and ethanol. Cavity development in microparticles seems to be particularly correlated with dichloromethane evaporation. Microballoons with a drug distributed or dispersed all through the particle-matrix have the potential for a controlled drug release and float continuously for more than 12 hours in vitro out over the surface of an acidified dissolution medium with surfactant. The drug is released slowly and at the desired rate as the microballoons glide over the components of the stomach, increasing gastro-retention time and lowering fluctuations in plasma concentration.

The capability of radially polymerized bio-dendrimers and hyperbranched polymers for medical applications is well established. Among them, perhaps the most important are those that involve interactions with the regenerative mechanisms of cells. Dendritic polymers due to their distinctive architecture may play a multitude of roles such as protein biomimicry (collagen, elastin, hydroxy apatite production), gene and drug delivery (cell differentiation, antimicrobial protection), surface chemistry and charge modulation (adhesion to cells and tissues), polymer cross-linking (eye, skin and internal organ wound healing). The review highlights all the different categories of hard and soft tissues that may be remediated with their contribution. The reader will be also exposed to the incorporation methods to established biomaterials such as scaffolds, the functionalization strategies, and the synthetic paths for the assembly from biocompatible building blocks and natural metabolites.

A field experiment was conducted on the farm of Abi Jarash in Agricultural Collage, different rates of olive solid waste and cow manure were used, as follows: (control, fresh olive solid waste 100%, fresh olive solid waste 75%+ cow manure 25%, fresh olive solid waste 50%+ cow manure 50%, fresh olive solid waste 25+ cow manure 75%, Fermented Olive Solid Waste 100%, Fermented olive solid waste 75%+ cow manure 25%, Fermented olive solid waste 50%+ cow manure 50%, Fermented olive solid waste 25+ cow manure 75%), wheat was seeded. The impact of fresh and fermented olive solid waste and cow manure on some chemical and fertility soil properties was studied. the olive solid waste treatment 100% which added had more effect on the organic matter, exchange capacity, nitrogen, phosphorus and potassium in soil, plant and productivity, after that the fermented olive solid waste 75% + cow manure, fresh olive solid waste 100% comparing with the control, the values of organic matter were (25% 2.73, 2.39) and the cation exchange capacity (21.76, 20.44, 19.38) and for phosphorus (303.3, 277.8, 171.8) mg / kg, while the values of potassium ​​were (303.3, 277.8, 171.8) mg / kg. In terms of plant content, the plant content of nitrogen, phosphorus and potassium were the same as for grains (2.784, 2.606, 2.126), (0.4535, 0.4226, 0.2753), (1.876, 1.762, 1.234) respectively, (0.2875, 0.2016) respectively for the same previous treatments and elements. olive solid waste 100% was the highest productivity comparing with the other treatments, where the productivity of wheat was (9.513) ton. ha-1.

A model is proposed that describes the transfer of ions and the process of water dissociation in a system with a bipolar membrane and adjacent diffusion layers. The model considers the transfer of four types of ions: the cation and anion of salt and the products of water dissociation – hydrogen and hydroxyl ions. To describe the process of water dissociation, a model for accelerating the dissociation reaction with the participation of ionogenic groups of the membrane is adopted. The boundary value problem is solved numerically using COMSOL® Multiphysics 5.5 software. An analysis of the results of a numerical experiment shows that, at least in a symmetric electromembrane system, there is a kinetic limitation of the water dissociation process, apparently associated with the occurrence of water recombination reaction at the of the bipolar region. An interpretation of the entropy factor (β) is given as a characteristic length which shows the possibility of an ion that appeared as a result of the water dissociation reaction to be removed from the reaction zone without participating in recombination reactions.

Apicomplexan infections, such as giardiasis and cryptosporidiosis, negatively impact a considerable proportion of human and commercial livestock populations. Despite this, the molecular mecha-nisms of disease, particularly the effect on the body beyond the gastrointestinal tract, are still poorly understood. To highlight host-parasite-microbiome biochemical interactions, we utilised integrated metabolomics-16S rRNA genomics and metabolomics-proteomics approaches in a C57BL/6J mouse model of giardiasis and compared these to Cryptosporidium and uropathogenic Escherichia coli (UPEC) infections. Comprehensive samples (faeces, blood, liver, and luminal contents from duo-denum, jejunum, ileum, caecum and colon) were collected 10 days post infection and subjected to proteome and metabolome analysis by liquid and gas chromatographic mass-spectrometry, re-spectively. Microbial populations in faeces and luminal washes were examined using 16S rRNA metagenomics. Proteome-metabolome analyses indicated that 12 and 16 key pathways were sig-nificantly altered in the gut and liver, respectively, during giardiasis with respect to other infections. Energy pathways including glycolysis and supporting pathways of glyoxylate and dicarboxylate metabolism, and redox pathway of glutathione metabolism, were upregulated in small intestinal luminal contents and the liver during giardiasis. Metabolomics-16S rRNA genetics integration in-dicated that populations of three bacterial families –Autopobiaceae (Up), Desulfovibrionaceae (Up) and Akkermanasiaceae (Down) – were most significantly affected across the gut during giardiasis, causing upregulated glycolysis and short-chained fatty acid (SCFA) metabolism. In particular, the perturbed Akkermanasiaceae population seemed to cause oxidative stress responses along the gut-liver axis. Overall, the systems biology approach applied in this study highlighted that the effects of host-parasite-microbiome biochemical interactions extended beyond the gut ecosystem to the gut-liver axis. These findings form the first steps in a comprehensive comparison to ascertain the major molecular and biochemical contributors of host-parasite interactions and contribute towards the development of biomarker discovery and precision health solutions for apicomplexan infections.

Diamond powders with inclusions of europium atoms were synthesized at high pressure (7.7 GPa) and temperature (1800oC) from a mixture of pentaerythritol, C(CH2OH)4, and pyrolyzate of diphthalocyanine (C64H32N16Eu) served as a special precursor. In prepared diamonds by X-ray fluorescence spectroscopy, we have found the concentration of Eu atoms of 51±5 ppm that is by two orders of magnitude greater than that in known natural and synthetic diamonds. X-ray diffraction, SEM, X-ray exited optical luminescence, Raman and IR spectroscopy have confirmed the formation of diamond monocrystals of high quality with em-bedded Eu atoms and a nitrogen content of ~500 ppm. Numerical simulation has allowed us de-termine the energy cost of 5.8 eV needed for the incorporation of a single Eu atom with adjacent vacancy into growing diamond crystal (528 carbons).

In order to produce nanostructured Ti0.9Cr0.1C powders, an elemental powder mixture of titanium, chromium, and graphite is milled in this work using a high-energy ball mill for various milling times. Microstructural characteristics such as crystallite size, microstrain, lattice parameter, and dislocation density are determined using X-ray diffraction (XRD). Mechanical alloying successfully produced nanocrystalline (Ti,Cr)C with an average crystallite size of 11 nm. This size of the crystallites is also directly verified using transmission electron microscopy (TEM). Scanning electron microscopy (SEM) was used to investigate the morphology of the samples. The novelty of this work is advancing the scientific understanding of the effect of milling time on the particle size distribution and crystalline structure, and also understanding the effect of the spark plasma sintering on the different properties of the bulks. Densified cermet samples were produced from the nanocrystalline powders, milled for 5, 10 and 20 hours by SPS process at 1800 degrees for 5 min under a pressure of 80 MPa. Phase changes of the produced cermets were examined according to XRD, SEM/EDX analyses. Significant amounts of Cr and Fe elements were detected, especially in the 20 h milled cermet. The bulk forms of the milled powders for 5 and 20 h had a relative density of 98.43 and 98.51 %, respectively. However, 5 h milled cermet had 93.3 HRA because of the more homogeneous distribution of the (Ti,Cr)C phase, the low iron content and high relative density. According to the 0.0011 mm/year corrosion rate, and 371.68 kΩ*cm2 charge transfer resistance obtained from the potentiodynamic polarization and EIS tests, the 20 h cermet was the specimen with the highest corrosion resistance.

Because of their high biocompatibility, stability, ability to negotiate biological barrier passage, and functionalization properties, biological nanoparticles have been actively investigated for many medical applications. Biological nanoparticles, including natural extracellular vesicles (EVs) and synthetic extracellular vesicle-mimetic nanovesicles (EMNVs) represent novel drug delivery vehicles that can accommodate different payloads. In this study, we investigated EVs and EMNVs for their physical, biological and delivery properties and we showed that EMNVs have similar delivery properties compared to EVs. In addition, these nanotherapeutics were analyzed for their cytostatic properties in combination with the FDA-approved drug hydroxychloroquine (HCQ), which increased their cytostatic thanks to its lysosome-destabilizing properties. Altogether, these data demonstrated that, at least in vitro, the use of synthetic biomimetic particles is comparable to the natural counterparts, while their synthesis is significantly faster and more cost effective. In addition, we highlighted the benefits of combining biological nanoparticles with a lysosome destabilizing agent that increased the delivery properties of the particles.

The prevalence for chronic, non-healing skin wounds in the general population, most notably diabetic foot ulcers, venous leg ulcers and pressure ulcers, is approximately 2% and is expected to increase, driven mostly by an aging population and the steady rise in obesity and diabetes. Non-healing wounds often become infected, increasing the risk of life-threatening complications, which poses a significant socioeconomic burden. Aiming at an improved management of infected wounds, a variety of wound dressings incorporating antimicrobials (AMDs), namely polyhexanide (poly(hexamethylene biguanide); PHMB), have been introduced in the wound care market. However, many wound care professionals agree that none shows comprehensive and optimal antimicrobial activity. This manuscript summarizes and discusses studies on novel PHMB-releasing membranes (PRMs) for wound dressings, detailing their preparation, physical properties relevant in the context of AMDs, drug loading and release, antibacterial activity, biocompatibility, wound healing capacity, and clinical trials conducted. Some of these PRMs were able to improve wound healing in in vivo models, with no associated cytotoxicity, but significant differences in study design make it difficult to compare overall effi-cacies. It is hoped that this review, which includes, whenever available, international standards for testing AMDs, will provide a framework for future studies.their preparation, physical properties relevant in the context of AMDs, drug loading and release, antibacterial activity, biocompatibility, wound healing capacity, and clinical trials conducted. Some of these PRMs were able to improve wound healing in in vivo models, with no associated cytotoxicity, but significant differences in study design make it difficult to compare overall efficacies. It is hoped that this review, which includes, whenever available, international standards for testing AMDs, will provide a framework for future studies.

Oxidation reactions on semiconducting metal oxides (SMOs) surfaces have been extensively worked on in catalysis, fuel cells, and sensors. SMOs engaged powerfully in energy-related applications such as batteries, supercapacitors, solid oxide fuel cells (SOFCs), and chemical gas sensors. The deep understanding of SMO surface and oxygen interactions and defect engineering has become significant because all those mentioned applications are based on the adsorption/absorption and consumption/transportation of adsorbed (physisorbed-chemisorbed) oxygen. More understanding of adsorbed oxygen and oxygen vacancies (〖V_O^•,V〗_O^(••)) is needed, as the former is the vital requirement for sensing chemical reactions, while the latter facilitates the replenishment of adsorbed oxygen ions on the surface. We determined the relation between sensor response (sensitivity) and the amounts of adsorbed oxygen ions (O_(2(ads))^-,O_((ads),)^- O_2(ads)^(2-),O_((ads))^(2-)), water/hydroxide groups (H2O/OH^-), oxygen vacancies (〖V_O^•,V〗_O^(••)), and ordinary lattice oxygen ions (O_lattice^(2-)) as a function of temperature. During hydrogen (H2) testing, the different oxidation states (W6+, W5+, and W4+) of WO3 were quantified and correlated with oxygen vacancy formation (〖V_O^•,V〗_O^(••)). We used a combined application of XPS, UPS, XPEEM-LEEM, and chemical, electrical and sensory analysis for H2 sensing. We established a correlation between the H2 sensing mechanism of WO3, sensor signal magnitude, the amount of adsorbed oxygen ions, and sensor testing temperature. This paper also provides a review of the detection, quantification, and identification of different adsorbed oxygen species. The different surface and bulk-sensitive characterization techniques relevant to analyzing the SMOs-based sensor are tabulated, providing the sensor designer with the chemical, physical, and electronic information extracted from each technique.

Some cancer cells rely heavily on non-essential biomolecules for survival, growth, and proliferation. Enzyme based therapeutics can eliminate these biomolecules, thus specifically targeting neoplastic cells; however, enzyme therapeutics are susceptible to immune clearance, exhibit short half-lives, and require frequent administration. Encapsulation of therapeutic cargo within biocompatible and biodegradable poly(lactic-co-glycolic acid) nanoparticles (PLGA NPs) is a strategy for controlled release. Unfortunately, PLGA NPs exhibit burst release of cargo shortly after delivery or upon introduction to aqueous environments where they decompose via hydrolysis. Here we show the generation of hybrid silica-coated PLGA (SiLGA) NPs as viable drug delivery vehicles exhibiting sub-200 nm diameters, a metastable Zeta potential, and high loading efficiency and content. Compared to uncoated PLGA NPs, SiLGA NPs offer greater retention of enzymatic activity and slow the burst release of cargo. Thus, SiLGA encapsulation of therapeutic enzymes, such as asparaginase, could reduce frequency of administration, increase half-life, and improve efficacy for patients with a range of diseases.

Glyphosate　(GLYP)　is a broad-spectrum, non-selective, organic phosphine post emergence herbicide registered for use on many food and non-food field. Herein, we developed a biosensor (Mbs@dsDNA) based on carboxylated modified magnetic beads incubated with NH2-polyA and then hybridized with polyT-glyphosate aptamer and complementary DNA. Afterward, a quantitative detection method based on qPCR was established.　When the glyphosate aptamer on Mbs@dsDNA specifically recognized glyphosate, a complementary DNA is released and then enters the qPCR signal amplification process. The linear range of the method was 0.1-5 μg/mL, and the detection limit was set at 0.1 μg/mL. The recoveries in tap water were ranged from 103.4 ~ 104.9%, and the relative standard deviations (RSDs) were < 1%. The aptamer proposed in this study has a good potential for recognizing glyphosate. The detection method combined with qPCR might have a good application prospect in detecting and supervising other pesticide residues.

We studied the effect of annealing and the applied magnetic field from 50 Oe to 20 kOe on the magneto-structural behavior of Ni2FeSi-based Heusler microwires fabricated by using Taylor-Ulitovsky technique. Using the XRD analysis, a strong effect of annealing, manifested as the development of the crystallization process, was observed. The average grain size and crystalline phase content of annealed sample increase from 21.3 nm and 34 % to 32.8 nm and 79%, respectively, as-compared to the as-prepared one. In addition, upon annealing phase transforms into a monoclinic martensitic structure with modulation 10M were observed, which cannot be found in the as-prepared sample. Concerning the magnetic properties, both samples show ferromagnetic behavior below and above the room temperature, where the Curie temperature of Ni2FeSi is higher than room temperature. The induced secondary phases have a noticeable effect on the magnetic behavior of the annealed sample, where a high normalized saturation magnetization (NMs) and low normalized reduced remenance (Mr = M/M5K), compared to the as- prepared have been detected. Additionally, the coercivity of annealed sample shows one flipping point at 155 K where it behavior with temperature is changed. Meanwhile, the as-prepared sample show two flipped point at 205 K and 55 K. A mismatch between field cooling (FC) and field heating (FH) magnetization curves with temperature has been detected for annealed sample at low applied magnetic field. In addition the FC and FH curves shows different slopes with variation the temperature and the magnetic field. By increasing the external magnetic field higher than 200 Oe and up to 20 kOe a gradual changing in the magnetic behavior has been detected, where the mismatch and different slopes disappeared at applying magnetic field about 20 kOe. The difference in magnetic and structure behavior of Ni2FeSi microwires sample is discussed considering the effect of induced internal stresses by the presence of a glass coating and the recrystallization and stresses relaxation upon annealing.

New fluorinated pentaphene derivative has been obtained as a potential precursor for fluorinated polycyclic aromatic hydrocarbons. In this work 7,7-difluoropentaphen-6(7H)-one was prepared from 1,1-difluoroanthracen-2(1H)-one via Diels-Alder reaction with o-quinodimethane generated in situ from o-bis(dibromomethyl)benzene. The structure of newly synthesized compound was confirmed by 1H, 13C, 19F NMR, IR and UV/Vis spectroscopy as well as high-resolution mass spectrometry.

An HPLC method for indicating stability was developed, created, and confirmed for the quantification measurement of recombinant human erythropoietin in large quantities as well as dosage forms. An isocratic separation was accomplished using a Thermo Biobasic C18 (250 mm 4.6 mm i.d., 300Ao, 5 m) column with a flow rate of 1.0 mL min-1 as well as a UV detector to monitor the eluate at 278 nm. Acetonitrile, 0.05 mM potassium dihydrogen phosphate (80:20 v/v), and orthophosphoric acid adjusted to 4.0 made up the mobile phase. The drug was exposed to oxidative stress, hydrolysis, and photodegradation to simulate stress conditionsRecombinant Human Erythropoietin, the parent compound, was eluted at roughly 6.675 minutes, as well as all byproducts have been entirely disconnected inside an overall analytical run time of about 15 minutes. To identify quantification limits of 0.05 and 0.2 g mL-1, respectively, the method was linear over a concentration range of 1-6 g mL-1 (r = 0.9989). Recombinant Human Erythropoietin can be measured accurately, selectively, sensitively, and precisely using this method both in dosage form and in bulk. Stress-induced degradation products did not interact with the identification of Recombinant Human Erythropoietin, indicating that the assay is stable.

The photocatalytic hydrogen evolution reaction (HER) by water splitting has been studied, using catalysts based on TiO2 nanowires (TiO2NWs), which were synthesized by a hydrothermal procedure. This nanomaterial was subsequently modified by incorporating different loadings of gold nanoparticles (AuNPs) on the surface, previously exfoliated MoS2 nanosheets, and CeO2 nanoparticles (CeO2NPs). These nanomaterials, as well as the different synthesized catalysts, were characterized by electron microscopy (HR-SEM and HR-TEM), XPS, XRD, Raman, Reflectance and BET surface area. HER studies were performed in aqueous solution, under irradiation at different wavelengths, which were selected through the appropriate use of optical filters. The results obtained show that there is a synergistic effect between the different nanomaterials of the catalysts. The specific area of the catalyst, and especially the increased loading of MoS2 and CeO2NPs in the catalyst substantially improved the H2 production. Recyclability studies showed only a decrease in activity of approx. 7% after 15 cycles of use, which opens many possibilities regarding the potential use and scaling of these heterostructures in photocatalytic production of H2 from water.

Background: Implant surface topography is a key element in achieving osseointegration. Nanostructured surfaces have shown promising results in accelerating and improving bone healing around dental implants. The main objective of the present clinical and histological study is to compare, at 4 and 6 weeks, (w) bone-to-implant contact in implants having either machined surface (MAC), SLA medium roughness surface or a Nanostructured Calcium-Incorporated sur-face (XPEED®). Methods: 35 mini-implants with 3 different surface treatments (XPEED® (n=16) – SLA (n=13) – Machined (n=6), were placed in the posterior maxilla of 11 patients then, retrieved at either 4 or 6w in a randomized split-mouth study design. Results: The BIC rate measured at 4 and 6w respectively, was: 16.8 % (±5.0) and 29.0 % (±3.1) for MAC surface; 18.5 % (±2.3) and 33.7 % (±3.3) for SLA surface; 22.4 % (±1.3) and 38.6 % (±3.2) for XPEED® surface. In all types of in-vestigated surfaces, the time factor appeared to significantly increase the BIC rate (p < .05). XPEED® surface showed a significantly higher values when compared to both SLA and MAC values at 4w (p < .05). Also, at 6w, both roughened surfaces (SLA and XPEED® ) showed signifi-cantly higher values (p < .05) than turned surface (MAC). Conclusion: Nanostructured Calcium titanate coating is able to enhance bone deposition around implants at early healing stages.

Carbon, which exists in large quantities on Earth, is a material with interesting properties, and many studies have been conducted since the past. In particular, nano-sized carbon allotropes are called carbon nanomaterials, and many studies are currently underway. Among them, carbon nanowall (CNW) is a structure in which graphene of sp2 bond is grown vertically, CNW have outstanding strength, can be highly electrically conducting or semiconducting, have a large specific surface area per unit mass. Electrical, chemical, physical properties of these CNW is modified by parameter such as surface density, height and thickness of it. Those have great effect on CNW and can be adjusted as growth interlayer. It was confirmed that the molybdenum disulfide (MoS2) interlayer synthesized by radio frequency (RF) magnetron sputtering altered the morphological characteristics such as the shaped edge of the CNW, the pores diameter and density. Through these studies, we confirmed the effect of MoS2 on the morphological characteristics of CNW. This opens the door to improving the performance of electrodes and devices.

Heterojunctions based on metal halide perovskites (MHPs) are promising systems for photocatalytic hydrogen evolution reaction (HER). In this work, we coupled Cs3Bi2Br9 nanocrystals (NCs), obtained by wet ball milling synthesis, with g-C3N4 nanosheets (NSs) produced by thermal oxidation of bulk g-C3N4 in air. These methods are reproducible, inexpensive, and easy to scale up. Heterojunctions with different loadings of Cs3Bi2Br9 NCs were fully characterized and tested for HER. A relevant improvement of H2 production with respect to pristine carbon nitride was achieved at low NCs levels reaching values up to about 4600 µmol g-1 h-1. This work aims to provide insights on the synthesis of inexpensive and high performing heterojunctions using MHP for photocatalytic applications.

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has forced the development of direct-acting antiviral drugs due to the coronavirus disease 2019 (COVID-19) pandemic. The main protease of SARS-CoV-2 is a crucial enzyme that breaks down polyproteins synthesized from the viral RNA, making it a validated target for the development of SARS-CoV-2 therapeutics. New chemical phenotypes are frequently discovered in natural goods. In the current study, we used a fluorogenic assay to test a variety of natural products for their ability to inhibit SARS-CoV-2 Mpro. Several compounds were discovered to inhibit the Mpro at low micromolar concentrations. It was possible to crystallize robinetin together with SARS-CoV-2 Mpro, and the X-ray structure revealed covalent interaction with the protease's catalytic Cys145 site. Selected potent molecules also exhibited antiviral properties without cytotoxicity. Some of these powerful inhibitors might be utilized as lead compounds for COVID-19 research.

Searching for bioactive compounds within the huge chemical space is like trying to find a needle in a haystack. Isatin is a unique natural compound which is endowed with different biopertinent activities specially in cancer therapy. Herein, we envisaged that adopting a hybrid strategy of isatin and α,β-unsaturated ketone would afford new chemical entities with strong chemotherapeutic potential. Of interest, compounds 5b and 5g demonstrated significant antiproliferative activities against different cancer genotypes according to NCI assay. Concomitantly, their IC50 against HL-60 cells were 0.38 ± 0.08 and 0.57 ± 0.05, respectively, demonstrating remarkable apoptosis and mod-erate cell cycle arrest at G1 phase. Intriguingly, an impressive safety profile for 5b was reflected by a 37.2 times selectivity against HL-60 over PBMC from a healthy donor. This provoked us to further explore their mechanism of action by in vitro and in silico tools. Conclusively, 5b and 5g stand out as strong chemotherapeutic agents that hold a clinical promise against acute myeloid leukemia.

The requirements for efficient replacement of fossil fuel, combined with the growing energy crisis, put hydrogen production into focus. Efficient and cost-effective electrocatalysts are needed for H2 production, and novel strategies for their discovery must be developed. Here we utilized Kinetic Monte Carlo (KMC) simulations to demonstrate that hydrogen evolution reaction (HER) can be boosted via hydrogen spillover to the support when the catalyst surface is largely covered by adsorbed hydrogen under operating conditions. Based on the insights from KMC, we synthesized a series of reduced graphene oxide-supported catalysts and compared their activities towards HER in alkaline media with that of corresponding pure metals. For Ag, Au, and Zn, the support effect is negative, but for Pt, Pd, Fe, Co, and Ni, the presence of the support enhances HER activity. The HER volcano, constructed using calculated hydrogen binding energies and measured HER activities, shows a positive shift of the strong binding branch. This work demonstrates the possibilities of metal|support interface engineering for producing effective HER catalysts and provides general guidelines for choosing novel catalyst-support combinations for electrocatalytic hydrogen production.

Tin (IV) oxide nanoparticles (SnO2 NPs) have received a lot of interest because of their interesting features. SnO2 NPs have proven productive in a range of fields, including water purification, supercapacitors, batteries, antibacterial and antioxidant agents, and others. SnO2-based nanoparticles found a wide range of applications after incorporating materials with varying chemical compositions. SnO2 NPs and their nanocomposites have been used effectively as antibacterial agents against various pathogenic bacteria, photocatalysts for dye degradation, and electrode materials for supercapacitors (SCs). This article covers the characteristics of SnO2 NPs, SnO2 nanocomposite materials, applications of SnO2 NPs and their composite materials, including antibacterial, energy storage, and photocatalysis, as well as some significant recent studies.

The adsorption of supramolecular composites for Cs(I) in high level liquid waste (HLLW) are different due to different carriers. We chose 25,27-bis(ethyl)-calix[4]arene-26,28-crown-6 (EC[4]C6) as adsorbent, SiO2-P, XAD-7 and UiO-66 as carriers. The synthesis and characterization of supramolecular EC[4]C6 loaded with three different carriers were presented. SEM, N2 adsorption/desorption isotherms, TG-DSC spectra, FT-IR spectra results shown that EC[4]C6 was successfully introduced into the pores of carriers via physical intermolecular interactions. EC[4]C6/SiO2-P, EC[4]C6/XAD-7 and EC[4]C6/UiO-66 shown high efficiency, high selectivity towards Cs(I) over 18 typical fission or corrosion products in HNO3 solution. The adsorption properties of the three materials were investigated after electron irradiation. These results demonstrate that EC[4]C6/SiO2-P possess greater potential for highly efficient removal of Cs(I) from HLLW.

Understanding the catalytic performance of different materials is of crucial importance for further technological advancements. This especially relates to the behavior of different classes of catalysts under operating conditions. Here we analyze the effects of local coordination of metal centers (Mn, Fe, Co) in graphene-embedded Single-Atom Catalysts (SACs). We have started from well-known M@N4-graphene catalysts and systematically replaced nitrogen atoms with oxygen or sulfur atom to obtain M@OxNy-graphene and M@SxNy-graphene SACs (x+y=4). We show that local coordination strongly affects the electronic structure and the reactivity towards hydrogen and oxygen species. However, the stability is even more affected. Using the concept of Pourbaix plots, we show that the replacement of nitrogen atoms coordinating metal center with O or S destabilizes SACs towards the dissolution, while the metal centers get easily covered by O and OH acting as additional ligands at high anodic potentials and high pH values. Thus, not only should local coordination be considered in terms of the activity of SACs, but it is also necessary to consider its effects on the speciation of SACs' active centers under different potential and pH conditions.

Lasiodiplodan, an exocellular Lasiodiplodia theobromae β-glucan exopolysaccharide (LaEPS), has at-tracted interest because of its antioxidant, antimicrobial, anti-inflammatory, and antiproliferative properties. LaEPS carboxymethylation enhances LaEPS water solubility and biological activities. However, carboxymethylated fractions of LaEPS (LaEPS-C): LLaEPS-C (Linear) and BLaEPS-C (Branched) were not widely studied yet. So, LaEPS-C, LLaEPS-C, and BLaEPS-C were assessed for their antioxidant, antimicrobial, antiproliferative, anticoagulant, immunomodulatory, and anti-viral activities. Elementary Chemical Composition Analysis confirmed their structural charac-teristics by Energy Dispersive X-Ray Detector (EDS), Fourier Transform Infrared (FTIR), Nuclear Magnetic Resonance (NMR), and Scanning Electron Microscopy (SEM) techniques. The best DPPH scavenging potential was achieved for LLaEPS-C for concentrations lower than 200mg/mL. LaEPS-C showed moderate antiproliferative activity for the NCI-ADR/RES cell (GI50 65.3 µg/mL), and BLaEPS-C showed weak activity for the K562 cell (GI50 235 µg/mL). LLaEPS-C had a reduced Prothrombin Time (PT) and a procoagulant effect. LLaEPS-C and BLaEPS-C are inducers of pro-inflammatory activity due to their ability to induce TNF-α in human macrophages. LLaEPS-C also showed anti-hRSV, which confirmed the antiviral activity of this molecule.

The question whether a given set of test items can be considered “identical” is often addressed in terms of the homogeneity of the test material from which said items were taken. However, for some types of matrices – in particular, for matrices consisting of minute separate particles, only some of which carry the analyte under consideration – even in the case of homogenous test material, an irreducible source of variability between test items may remain: the fundamental variability. In this paper, the concept of fundamental variability is explained, and procedures for reducing and characterizing it are described.

Due to the accumulation of pesticides in the environment, the development of efficient strategies for their removal is of utmost importance. Activated carbons are currently seen as excellent candidates for adsorptive pesticide removal based on several beneficial properties, like a large surface area, developed porosity, and low price. However, a deep link between materials' properties and performance is still elusive. Here we focus on the kinetics of three organophosphate pesticides removal, aliphatic dimethoate and malathion and aromatic chlorpyrifos, using a series of carefully prepared activated carbon fibers. Used adsorbents have a wide range of specific surface areas, pore size distributions, and elemental content, allowing the establishment of the link between physicochemical properties and their performance as adsorbents. We use data analysis tools to link these properties and discuss their different roles in the removal of three structurally different yet extremely dangerous pesticides. The obtained results can guide the synthesis of novel adsorbents or rationally select adsorbents for specific target pollutants based on the physicochemical properties of adsorbents and the chemical structure of pollutants.

Low-dimensional carbon-based (LDC) materials have attracted extensive research attentions in electrocatalysis because of their unique advantages such as structural diversity, low cost, and chemical tolerance. They have been widely used in a broad range of electrochemical reactions to relief environmental pollution and energy crisis. Typical examples include hydrogen evolution reaction (HER), oxygen evolution reaction (OER), oxygen reduction reaction (ORR), carbon dioxide reduction reaction (CO₂RR), and nitrogen reduction reaction (NRR). Traditional “trial and error” strategies seriously slowed down the rational design of electrocatalysts for these important applications. Recent studies show that the combination of density functional theory (DFT) calculations and experimental research is capable of accurately predicting the structures of electrocatalysts, thus could reveal the catalytic mechanisms. Herein, current well-recognized collaboration methods of theory and practice are reviewed. The history of modern DFT, commonly used calculation methods, and basic functionals are briefly summarized. Special attention is paid to descriptors that are widely accepted as a bridge links the structure and activity, and the breakthroughs for high-volume accurate prediction of electrocatalysts. Importantly, correlating multiple descriptors are used to systematically describe the complicated interfacial electrocatalytic processes of LDC catalysts. In addition, machine learning and high-throughput simulations are crucial in assisting the discovery of new multiple descriptors and reaction mechanisms. This review will guide the further development of LDC electrocatalysts for extended applications from the aspect of DFT computations.

Octyl methoxycinnamate (OMC) is a common UVA and UVB filter molecule that is widely used is commercial sunscreens. Here, we use gas-phase laser photodissociation spectroscopy to characterize the intrinsic photostability and photodegration products of OMC, by studying the system as its protonated form, i.e. [OMC·H]+. The major photofragments observed have, m/z 179, 161, and 133, corresponding to fragmentation on either side of the of the ether oxygen of the ester group (m/z 179, and 161) or the C-C bond adjacent to the ester carbonyl group. Additional measurements were obtained using higher-energy collisional dissociation mass spectrometry (HCD-MS), to identify fragments which result from breakdown of the vibrationally hot electronic ground state. We found that the m/z 179 and 161 ions are the main fragments produced by this route. Notably, the m/z 133 ion was not observed through HCD-MS, revealing that this product ion is only produced through a photochemical route. Our results demonstrate that UV photoexcitation of OMC is able to access a dissociative excited state surface that uniquely leads to rupture of the C-C bond adjacent to the key ester carbonyl group.

Fiber aggregation in nanocomposites has an important effect on the macroscopic electrical performance. To quantitatively evaluate its effect, an index to characterize the degree of aggregation is imperative, and ideally it should have three features simultaneously, i.e., single-parametric, dimensionless and physically meaningful, applicable to different aggregation topologies, and one-to-one corresponding to material electrical properties. To this end, a new aggregation degree is proposed, which is defined as the average increased number of fibers that connect with each one when fibers aggregate from a uniformly distributed state. This index is applicable to different aggregation topologies from lump-like aggregating clusters to network-like aggregating clusters. This index is proven to only depend on the local features of aggregating clusters, and can be concisely expressed by the characteristic parameters of local structure, via geometric probability analysis and numerical validations. Further, a one-to-one linear relation between the aggregation degree and percolation threshold is established by Monte Carlo simulations, which is independent of the distribution law of the fibers. This work provides a guide to the property characterization, performance prediction and material design of nanocomposites, and also gives a physical insight into the understanding of systems with similar non-uniform distributions.

Imidazo[1,2-a]pyridines have been studied regarding drug development. The objective of this work was to evaluate the antileukemic capacity of imidazo[1,2-a]pyridine derivatives by screening its ability as a pro-oxidant. Imidazo[1,2-a]pyridine derivatives were synthesized and oral bioavailability and toxicity were analyzed in silico. Redox screening was performed on human Kasumi, KG-1, K562 and Jurkat leukemia cells. The imidazo[1,2-a]pyridine derivative and the most responsive leukemic cell were selected for cytotoxicity, cell proliferation, cell senescence and oxidative stress assays. The predictive toxicity analysis showed a possible effect on the reproductive system, but without mutagenic, carcinogenic or irritability effects. MRK-107 against K562 cells was the compound that showed the best redox profile. MRK-107 did not induce cell death in K562 and monocyte cells. However, this compound was able to decrease cell proliferation and increase cell senescence after 48 and 72 hours. Furthermore, MRK-107 induced oxidative stress in K562 cells after 72h, increasing lipid peroxidation and decreasing reduced glutathione (GSH) contents. This study demonstrated that MRK-107-induced senescence with the involvement of oxidative stress as a possible mechanism of action, addressing this compound as a potential antitumor drug against chronic myeloid leukemia.

The main purpose of this study was to develop a model for predicting the quality of holes drilled in the root part of a spar of helicopter main rotor blades made of the Glass Fiber Reinforced Plastic (GFRP)-Ti multilayer polymer composite. As the main quality criterion, delaminations at the entry and exit of the drill from the hole were taken. In the experimental study a conventional drill and two modified geometry drills: a double-point angle drill and a dagger drill were used. Preliminary experiments showed the best hole quality when using modified drills, which allowed further detailed study only with both modified drills at different drilling speeds and feed rates. Its results in the form of training sets were used to build the Artificial Neural Networks (ANNs) to predict delamination at the entry and exit of drilled holes. The analysis of the fitted response functions, presented as 3D surfaces plots and superimposed contour plots, made it possible to choose the better tool - a double-point angle drill and determine the optimal area for drilling speed and feed rates, confirming that the prediction of the quality and productivity of machining composites based on ANN is an effective tool to search and quantify the quality criteria of such technologies.

The results of the study of the influence of the size of cylindrical samples of A5N aluminum on the time and rate of their cooling are presented. According to experimental data, the temperature dependence of the heat transfer coefficient for pure metals is calculated. It revealed that the process of cooling of the aluminium and its alloys has a relaxation behavior. It has found that the main mechanisms of natural air cooling are convection heat transfer and radiation. The characteristic cooling time due to radiation is less than due to convection. The contribution of thermal radiation is noticeable at high temperatures. It was found that the characteristic times of cooling due to radiation and convection increase with increase in volume to area ratio of the sample.

In this work, Gd-filled skutterudite GdxCo4Sb12 has been prepared in one-step method under high-pressure conditions in a piston-cylinder press at 3.5 GPa and moderate temperature of 800 °C. A detailed structural characterization was performed using synchrotron X-ray diffraction (SXRD), revealing a filling fraction of x = 0.066(4) and an average &lt;Gd–Sb&gt; bond length of 3.3499(3) Å. The lattice thermal expansion accessed via temperature-dependent SXRD led to a precise determination of a Debye temperature of 322(3) K, from the fitting of the unit-cell volume expansion using the second order Grüneisen approximation. Such parameter, when evaluated from the mean square displacements of Co and Sb, displayed a value of 265(2) K, meaning that the application of the harmonic Debye theory underestimates the Debye temperature in skutterudites. Regarding the Gd atom, its intrinsic disorder value is ~5× and ~25× higher than those of Co and Sb, respectively, denoting that Gd has a strong rattling behavior with an Einstein temperature of θE = 67(2) K. As a result, an ultra-low thermal conductivity of ~0.89 W/m·K at 773 K was obtained, leading to a thermoelectric efficiency zT of ~0.5 at 673 K.

The solid particle erosion at room and elevated temperatures of pure and filled hot-curing epoxy resin on anhydride hardener was experimentally tested using accelerated method on special bench. Micro-sized dispersed industrial wastes were used as fillers: fly-ash from a power plant and spent filling material from a copper mining and processing plant. The results showed that the unfilled resin wear significantly decreases with increasing temperature, while the dependence on the temperature of the wear intensity at an impingement angle of 45o is linear inversely proportional, and at an angle of 90o non-linear. The decrease in wear intensity is probably due to an increase in elasticity (an increase in the fracture strain limit) because of heating. Solid particle erosion of the examined filled epoxy compounds is considerably higher than that of unfilled compounds at impingement angles of 90o and 45o. Filled compounds showed ambiguous dependences of intensity of wear from temperature (especially at an angle of attack 45o), probably, character of dependence is defined by a filler share and the structural features of the samples caused by distribution of particles of the filler. Intensity of wear of the considered compounds at impingement angles 90o and 45o has high direct correlation with density and the modulus of elasticity (i.e., increases with their increase), and low correlation with bending strength of the considered materials. The data set for determining the correlation between mechanical properties and wear included characteristics due to both compound filling and test temperature.

Leishmaniasis is a neglected tropical disease and affects more than 350 million people worldwide. However, there are no vaccines for humans, and current treatment is hampered due to its high cost, numerous side effects, and painful administration routes. Ending its epidemics by 2030 has become a United Nations goal, and the multitarget drug strategy emerges as a promising alternative. Flavonoids are an example of multitarget compounds and organic synthesis represents a tool to obtain high yields of these molecules. In our study, we synthesized 17 flavonoid analogs using a scalable, easy-to-reproduce, and inexpensive method. All compounds demonstrated an impressive inhibition capacity against rCPB2.8, rCPB3, and rH84Y, which are highly expressed in the amastigote stage, the target form of the parasite. Compounds 3c, f12a, and f12b stood out as effective against all isoforms and intermolecular interactions were investigated through a molecular modeling study. The compounds were highly potent against the parasite and demonstrated low cytotoxic action against mammalian cells. The results were pioneering, representing an advance in the investigation of the mechanisms behind the antileishmanial action of flavonoid derivatives. Furthermore, compounds have shown to be promising leads for the design of other cysteine protease inhibitors for the treatment of leishmaniasis diseases.

Nowadays, diamonds are widely used in science and technology. However, the properties of diamonds due to their defects are not fully understood. In addition to optical methods, positron annihilation spectroscopy (PAS) can be successfully used to study defects in diamonds. Positrons are capable of detecting vacancies, small and large clusters of vacancies induced by irradiation, by providing information about their size, concentration, and chemical environment. By mapping in the infrared (IR) range, it is possible to consider the admixture composition of the main inclusions of the whole plate. The article presents the results of the study of defects in synthetic diamond plates, one of which was irradiated by electrons. Presents data about the distribution of the defect concentration obtained by Infrared spectroscopy. PAS with a monochromatic positron beam can be used as a non-destructive technique of detecting defects (vacancy) distribution over the depth of diamond plates.

Egg white lysozyme was modified by chemical methods using organic acids. Caffeic acid and p-coumaric acid in organic acids were used as modifiers, and 1-Ethyl-3- (3-dimethylaminopropyl) carbodiimide hydrochloride and N-hydroxy succinimide were used as dehydration condensation agents during modification. A certain degree of modified lysozyme was obtained through appropriate modification conditions. The antibacterial properties and structure of the obtained two organic acid modified lysozymes were compared with natural enzymes. The results showed that compared with the natural enzyme, the activity of modified lysozyme decreased, but the inhibitory effect on Gram-negative bacteria was enhanced. The minimum inhibitory concentrations of caffeic acid modified enzyme and p-coumaric acid modified enzyme on Escherichia coli and Pseudomonas aeruginosa were 0.5 mg/mL and 0.75 mg/mL, respectively. However, the antibacterial ability of modified lysozyme to Gram-positive bacteria was lower than that of natural enzyme. The minimum inhibitory concentration of caffeic acid modified enzyme and p-coumaric acid modified enzyme to Staphylococcus aureus and Bacillus subtilis was 1.25 mg/mL. The peak fitting results of the amide-I band (1600 cm-1-1700 cm-1) absorption peak in the infrared spectroscopy showed that the content of the secondary structure of the two modified enzymes obtained after modification was different from that of natural enzymes.

Methacrylated silk (Sil-MA) is a chemically modified silk fibroin specifically designed to be crosslinkable under UV light. This allows the structuring of this material throught additive manufacturing techniques and then to easily prototype patient specific construct. In this study we used Sil-MA to produce single layer crosslinked structures that can be withdrawal and ejected recovering their shape after rehydration. A complete chemical and physical characterization of the material has been conducted. Additionally, we tested the material biocompatibility according to the International Standard Organization protocols (ISO 10993) ensuring the possibility to use it in future trials. The material was also tested to verify its ability to support the osteogenesis. Two different additive manufacturing techniques have been tested (a Digital Light Processing (DLP) UV projector and a pneumatic extrusion technique) to develop Sil-MA grid. Finally, we provide a proof-of-concept that the printed Sil-MA structures are injectable.

Metal halide perovskites (MHPs), in particular lead-based halide perovskites have earned a recognized fame in several fields for their outstanding optoelectronics properties including direct generation of free charge carriers, optimal ambipolar charge carrier transport properties, high absorption coefficient, point-defect tolerance, and compositional versatility. Nowadays, this class of materials represents a real and promising alternative of silica for the photovoltaic technologies. This worthy success led to a growing interest in the exploration of MHP materials in other hot research fields such as the solar-driven photocatalytic water splitting towards hydrogen production, CO2 reduction to CO and CH4, useful organic reactions such as organic synthesis (formation of C-C, C-N, and C-O bonds), and pollutants and dye degradation. Nevertheless, many of these perovskite materials showed air and moisture instability problems that considerably hinder their practical application for photocatalytic water splitting and photodegradation of CO2. Moreover, if the chemical instability is a problem that can be in part mitigated by the optimization of the lattice structure, the presence of lead represents a real problem for the practical application of these type of materials in commercial devices. To successfully overcome this problem, lead-free metal halide perovskites (LFMHPs) have gained increasing interest thanks to their promising optoelectronic properties, comparable to lead-based materials, and their eco-friendly nature. Among all the lead-free perovskite alternatives, this mini review will focus the attention on the bismuth-based perovskites and perovskite derivatives with specific focus on solar-driven photocatalysis application for H2 evolution.

This paper presents the life cycle assessment results of a study of plastic recycling via hydrothermal upgrading (HTU), a chemical recycling technology. It was investigated due to its potential to address current gaps in the plastic recycling system, largely due to several plastic packaging materials and formats that cannot be processed by traditional mechanical recycling technologies (primarily due to technoeconomic reasons). As society transitions towards a net-zero-based circular economy, assessments should be conducted with a futuristic outlook, preventing costly mistakes by employing the right technologies in the right areas. HTU can generate up to 76% reduction in climate change impacts when compared with comparable end-of-life treatment technologies whilst conserving material with the system. Additionally, further reductions could be achieved by changes in electricity consumption within the study. This represents a new insight to chemical recycling of polymers by establishing a prospective life cycle assessment study that looks to introduce a step-change in the recycling system. By creating a transparent cut-off model with consistent allocation, it highlights the benefits of introducing this technology as opposed to the current model of disposal through incineration or landfill.

Precise binding affinity predictions are essential for structure-based drug discovery (SBDD). Focal adhesion kinase (FAK) is a member of the tyrosine kinase protein family and is overexpressed in a variety of human malignancies. Inhibition of FAK using small molecules is a promising therapeutic option for several types of cancer. Here, we conducted computational modeling of FAK targeting inhibitors using 3-dimensional structure-activity relationship (3D-QSAR), molecular dynamics (MD), and hybrid topology-based free energy perturbation (FEP) methods. The structure-activity relationship (SAR) studies between the physicochemical descriptors and inhibitory activities of the chemical compounds were performed with reasonable statistical accuracy using CoMFA and CoMSIA. These are two well-known 3D-QSAR methods based on the principle of supervised machine learning (ML). Essential information regarding residue-specific binding interactions was determined using the MD and MM-PB/GBSA methods. Finally, physics-based relative binding free energy (〖∆∆G〗_RBFE^(A→B)) values of analogous ligands were estimated using the alchemical FEP simulation. An acceptable agreement was observed between the experimental and computed relative binding free energies. The overall results using ML and physics-based hybrid approaches could be useful for the rational optimization of accessible lead compounds with similar scaffolds targeting the FAK receptor.

The behaviour of the pseudo-protic ionic liquids TOAH+Cl- and TODAH+Cl- in the facilitated transport of indium(III) from HCl solutions is described. Metal transport is investigated as a function of different variables: hydrodynamic conditions, HCl concentration in the feed phase and indium and carrier concentrations. The experimental data are used to model both transport systems and to estimate diffusional parameters associated to them.

The electrochemical CO2 reduction reaction can lead to high value-added molecules production while helping decrease anthropogenic CO2 emissions. Copper can reduce CO2 to more than thirty different hydrocarbons and oxygenates, but it lacks the required selectivity. We present a computational investigation of the role of nano-structuring and alloying in Cu-based catalysts on the activity and selectivity of CO2 reduction to one-carbon products: carbon monoxide, formic acid, formaldehyde, methanol, and methane. The adsorption, activation, and conversion of CO2 were computed on monometallic and bimetallic (decorated and core-shell) 55-atom Cu-based clusters. The dopant metals considered were Ag, Cd, Pd, Pt, and Zn, located at different coordination sites. The relative binding strength of the intermediates at different applied potentials were used to identify the optimal catalyst for the selective CO2 conversion to one carbon products. It was discovered that single atom doping with Cd and Zn is optimal for the CO2 to carbon monoxide conversion. The core-shell models with Ag, Pd, and Pt provided higher selectivity for formic acid and formaldehyde. The Cu-Pt and Cu-Pd showed lowest overpotential for methane formation.

The CdS nanoparticles were constructed on one-dimensional (1D) CeO2 nanorods by two-step hydrothermal method. The X-ray diffraction (XRD), transmission election microscopy (TEM), Raman spectra, X-ray photoelectron spectra (XPS) and VU-vis diffuse reflection spectroscopy (DRS) techniques were used to characterize these CdS/CeO2 nanocomposites. It is concluded that when the molar ratio of CdS and CeO2 was 1:1, the nanocomposites exhibited the best photo-catalytic desulfurization activity, reaching 92 % in 3 hours. Meanwhile, transient photocurrent (PT) measurement, photoluminescence (PL) spectra and electrochemical impedance spectroscopy（EIS）measurement indicated that the modification of CeO2 nanorods by CdS nanoparticles could sig-nificantly inhibit the recombination of photogenerated electrons and holes. In addition, the pos-sible mechanism of photocatalytic oxidation desulfurization of the nanocomposites was proposed. This study may provide an effective CeO2-based photocatalysts for photocatalytic desulfurization applications.

The effects of post-treatment temperature-based methods on 1D single PLA filaments after FFF have been studied. This lets to decouple the variables related to the 3D structure (layer height, raster angle, infill density, and others) from the variables solely related to the material (molecular weight, molecular orientation, crystallinity, and others). PLA 1D filaments have been aged at 20, 39, 42, 51, 65, 75 and 80 ºC in a water-bath-inspired process in which the hydrolytic degradation of the PLA has been minimised for the ageing temperatures of interest. The evolution of the thermal and mechanical properties of the PLA filaments at different temperatures was recorded. Differential scanning calorimetry (DSC) was used to evaluate thermal and physical properties, in which the glass transition, enthalpic relaxation, crystallisation and melting reactions were analysed. Tensile tests were performed to evaluate the tensile strength and elastic modulus. The flow-induced molecular orientation, the degradation, the logistic fitting and the so-called summer effect –stabilisation of properties at higher temperatures– are discussed for assessing the safeness of accelerating ageing.

A set of aromatic copolyimides was obtained by reaction of 4,4′-(hexafluoroisopropylidene) diphthalic anhydride (6FDA), and mixtures of the diamines 1,4-bis(4-amino-2-trifluoromethylphenoxy)-2,5-di-tert-butylbenzene (CF3TBAPB) and 3,5-diamino benzoic acid (DABA). These polymers were characterized and compared with the homopolymer derived from 6FDA and CF3TBAPB. All copolyimides showed high molecular weight values and good mechanical properties. The presence of carboxylic groups in these copolymers allowed their cross-linking by reaction with 1,4-butanediol. The crosslinked polymer films were extensively characterized and it was observed that the degree of crosslinking was low in the copolyimides possessing a small number of carboxyl groups. The degradation temperature of these crosslinked copolyimides was lower than their corresponding non-crosslinked ones. Glass transition temperatures were higher than 260 oC, showing the non-crosslinked copolyimides the highest values. Young moduli of these crosslinked showed values higher than 1.9 GPa, and slightly lower elongation at break when compared with the precursor copolyimides. All copolyimides (precursor, and crosslinked ones) films could be tested as gas separation membranes. It was seen that CO2 permeability values were around 100 barrer, having better selectivity than that of the homopolymer. Moreover, the plasticization resistance of the crosslinked material having a large number of carboxylic groups was excellent.

It is urgent to find new antibiotic classes to replenish the empty development pipeline of antibiotics. Recently, pyrrolobenzodiazepines (PBDs) with a C8-linked aliphatic-heterocycle have been identified as a new broad spectrum antibiotic class with activity against Gram-negative bacteria. The active imine moiety of the reported lead pyrrolobenzodiazepine compounds was replaced with amide to obtain the non-DNA binding and non-cytotoxic dilactam analogues to further understand the structure activity relationship and improve the safety potential of this class. The synthesized compounds were tested against panels of multidrug resistant Gram-positive and Gram-negative bacteria, including WHO priority pathogens. Minimum inhibitory concentrations for the dilactam analogues ranged from 4 – 32 mg/L for MDR Gram-positive bacteria, compared to 0.03 to 2 mg/L for the corresponding imine analogues while they were found to be inactive against MDR Gram-negative bacteria, with an MIC &gt;32 mg/L, compared to an MIC of 0.5 to 32 mg/L. A molecular modelling study suggests the lack of imine functionality also affects the interaction of PBDs with DNA gyrase. This study suggests the presence of N10-C11 imine moiety is crucial for broad spectrum activity of pyrrolobenzodiazepines.

The permeation of dioxin-like pollutants, namely, chlorinated dibenzodioxins and dibenzofurans, through lipid membranes has been simulated using classic molecular dynamics (CMD) combined with the umbrella sampling approach. The most toxic forms of chlorinated dibenzodioxin and dibenzofuran, 2,3,7,8-tetrachloro-p-dibenzodioxin (TCDD) and 2,3,7,8-tetrachlorodibenzofuran (TCDF), and a dioleyl-phosphatidylcholine (DOPC) lipid membrane of 50 Å wide have been chosen for our study. The free energy profile shows the penetration process is largely favoured thermodynamically (DG≈-12 kcal/mol), with a progressively decrease of the free energy until reaching the energy minima at distances of 8Å and 9.5Å from the centre of the membrane for, respectively, TCDD and TCDF. At the centre of the membrane, both molecules display subtle local maxima with free energy differences of 0.5 and 1 kcal/mol with respect to the energy minima for TCDD and TCDF, respectively. Furthermore, the intermolecular interactions between the molecules and the lipid membrane have been characterized at the minima and the local maxima using hybrid quantum mechanics/molecular mechanics energy decomposition analysis (QM/MM-EDA). Total interaction energies of -17.5 and -16.5 kcal/mol have been found at the energy minima for TCDD and TCDF, respectively. In both cases, the dispersion forces govern the molecule-membrane interactions, no significant changes have been found at the local maxima, in agreement with the classical free energy profile. The small differences found in the results obtained for TCDD and TCDF point out the adsorption and diffusion processes through the cell membrane are not related to the different toxicity shown by these pollutants.

We evaluated hexadecyltrimethylammonium bromide (HTAB) for use in radio frequency (RF) applications in which liquid crystals (LCs) are used in layered structures that have various cell gap conditions. HTAB is a surfactant that can self-align vertically on the surface of indium tin oxide (ITO) substrates, and can induce homeotropic alignment of the LCs. For implementing RF devices with HTAB and LCs, we should consider limitations caused by the design conditions which are different from conventional liquid crystal displays such as cell gap. We quantified the concentration of HTAB ([HTAB]) that is necessary to form and maintain a sufficiently dense vertical alignment of 5CB (4-Cyano-4'-pentylbiphenyl). The required [HTAB] for full-homeotropic alignment was proportional to the cell gap until it was too large to support the transfer of the surface alignment to the LC, due to the weak anchoring nature of HTAB. We also showed the phase-change characteristic of the LC mixture depended on [HTAB] for the design of RF devices driven by light or heat. This work may help to guide the development of new approaches to designing efficient RF devices that use LCs.

Due to the widespread application of (hetero)arylazoles, the development of straightforward functional group-tolerant synthetic methods that enable selective heteroaromatic elaboration under mild conditions aroused considerable attention. Over the last years we were interested in studies aimed to broaden the substrate scope of the direct functionalization of azoles and, in particular, to develop efficient synthetic protocols for the carbon-carbon bond forming reaction by selective palladium-catalyzed Csp2-H bond activation of imidazole derivatives. During these studies, we discovered that the outcome of the Pd-catalyzed arylation of imidazoles with aryl bromides is deeply influenced by the nature of the reaction solvent. Specifically, it is well known that the Pd-catalyzed direct arylation of imidazoles with aromatic halides selectively leads to C-5 monoarylation products when polar aprotic solvents such as DMF (or DMA) are used as a reaction medium, but these solvents are coded as dangerous according to EHS (Environmental, Health, Safety) parameters. Instead, the use of aromatic solvents as the reaction medium for direct arylations, although some of them show good EHS values, is poorly reported, probably due to their low solvent power against reagents and their potential involvement in undesired side reactions. So, with the intention of filling this gap, in this paper, we have developed a selective C-5 arylation procedure in anisole as the solvent, discovering also the unprecedented role of benzoic acid as a promoter of the coupling.

Herbs and Plants have been the most important form of medicine in India since ancient times. the plant kingdom is a goldmine of potential drugs and active molecules. Medicinal plants played a vital role in manufacturing human health and improving the quality of human life for thousands of years. During the last decade, the use of traditional medicine has expanded globally and gained popularity. Medicinal plants have healing properties due to the presence of various complex chemical substances of different compositions. Medicinal plants have served humans well as valuable components of medicines, flavorings, beverages, cosmetics, and dyes. Ficus religiosa is one of the medically important plants belonging to the family of Moraceae. It has been used broadly by Ayurvedic practitioners in India to treat various diseases. The present work is an endeavor to improve the effectiveness of synthetic drugs in combination with plant extracts.