An important parameter in the development of a new drug is the drug's affinity to the identified target (protein/enzyme). Predicting the ligand binding to the target (protein/enzyme) by molecular simulation would allow the synthesis to be restricted to the most promising compounds.A restricted hybrid HF-DFT calculation was performed in order to obtain the most stable conformer of each ligand and a series of DFT calculations using the B3LYP levels with 6-31G* basis set has been conducted. The docking studies of the quinolone compounds will be performed with the CLC Drug Discovery Workbench to identify and visualize the ligand-receptor interaction mode.

This contribution is aimed to measure for the first time the amount of biogenic amines (BAs) in one of the most ancient and traditional sheep cheese produced in Sardinia, Italy: the Protected Designation of Origin (PDO) Fiore Sardo. For doing this, an original RP-HPLC-DAD-UV method has been developed, completely validated in terms of LoD, LoQ, linearity, precision and trueness, and tested on 36 real Fiore Sardo PDO cheese samples produced by four different cheesemakers and marketed by four stores. The average total concentration of the eight BAs (i.e. tyramine, tryptamine, histidine, putrescine, cadaverine, 2-phenylethylamine, spermine and spermidine) measured in Fiore Sardo cheese was 700 mg/kg, with a range between 170 mg/kg and 1100 mg/kg. A great variability in the total amount of BAs has been evidenced among the Fiore Sardo marketed in the four stores as well as for the cheeses purchased in different times in the same store. Tyramine (350 mg/kg), putrescine (150 mg/kg), histamine (80 mg/kg) and cadaverine (30 mg/kg) are the most abundant BAs found in this matrix. Among many factors concurring, the dominant microflora of Fiore Sardo PDO is likely the principal cause of the qualitative and quantitative distribution of BAs in this matrix. Finally, the total amount of BAs found in Fiore Sardo PDO is not able to cause any situation of health alert for consumers.

We prepared poly(3,4-ethylenedioxythiophene) (PEDOT)-coated sulfonated polystyrene copolymer particles as efficient heat-shielding agents, which showed strong near-infrared (NIR) absorption, with high solid contents and good solution stability. The poly(styrene sulfonate -co-styrene) (P(SS-co-St)) copolymers were successfully synthesized via radical solution polymerization, and PEDOT-coated P(SS-co-St) (PEDOT:P(SS-co-St)) was synthesized via Fe⁺-catalyzed oxidative polymerization. PEDOT:P(SS-co-St) was characterized by nuclear magnetic resonance and Fourier transform infrared spectroscopies. The particle size and morphology of PEDOT:P(SS-co-St) were examined using transmission electron microscopy, dynamic light scattering, and zeta potential measurements. The maximum NIR-shielding efficiency of the film was 92.0% with 40% transmittance. The high solution stability of PEDOT:P(SS-co-St) make it an ideal candidate for heat-insulating materials that find application in semi-transparent heat-insulator-coated windows.

The water-rich liquid layer immobilized on the surface of the polar stationary phases is critical to the retention of polar compounds in hydrophilic interaction chromatography (HILIC). Although the presence of the adsorbed water layer has been investigated and confirmed by multiple techniques, there is a lack of quantitative measure that can be easily determined and linked to chromatographic parameters. This study proposes a simple measure termed volume ratio (the ratio of the adsorbed water layer volume and the mobile phase volume) that provides a relative, but quantitative information on the adsorbed water layer and may be linked to the phase ratio. The volume ratio can be easily determined using toluene elution volume. The volume ratio values are measured in 25 polar stationary phases in various mobile phase conditions. In addition to the acetonitrile content in the mobile phase, ammonium acetate concentration in the mobile phase and column temperature also have significant influences on the volume ratio and the adsorbed water layer.

Fabric phase sorptive extraction, an innovative integration of solid phase extraction and solid phase microextraction principles, has been combined with gas chromatography-mass spectrometry for the rapid extraction and determination of nineteen organochlorine pesticides in various fruit juices and water samples. FPSE consolidates the advanced features of sol-gel derived extraction sorbents with the rich surface chemistry of cellulose fabric substrate, which could directly extract target analytes from complex sample matrices and substantially simplifies the sample preparation operation. Important FPSE parameters including sorbent chemistry, extraction time, stirring speed, type and volume of back-extraction solvent and back-extraction time have been optimized. Calibration curves were obtained in the concentration range 0.1-500 ng/mL. Under the optimum conditions, the limits of detection were obtained in the range 0.007-0.032 ng/mL with satisfactory precision (RSD<6%). The relative recoveries obtained by spiking organochlorine pesticides in water and selected juice samples were in the range of 91.56–99.83%. The sorbent sol-gel poly(ethylene glycol)-poly(propylene glycol)-poly(ethylene glycol) was applied for the extraction and preconcentration of organochlorine pesticides in aqueous and fruit juice samples prior to analysis with gas chromatography-mass spectrometry. The results demonstrated that the present method is simple, rapid, and precise for the determination of organochlorine pesticides in aqueous samples.

The identification of bloodstain is one of the most important approaches in obtaining evidence in criminalistics. A threshold method based on spectral co-efficient and interclass variance is proposed in this paper, it is a non-contact, non-destructive method for quickly identifying bloodstains. The spectra of bloodstains and other suspected substances were all extracted from their hyper-spectral image. Then calculate the correlation coefficients of these spectral and interclass variances, analyze the differences between substances. The best blood recognition threshold was determined as 0.9. After preprocessing for eliminating systematic errors, experiments with the threshold 0.9 are carried out to identify bloodstains on the calico and red T-shirt. The method can remarkably identify the bloodstain from other non-blood substances both quickly and efficiently. The blood extraction rate can reach to 93.35% and 89.19%, respectively. It is an important step toward the implementation of bloodstain non-contact and non-destructive identification in forensic casework.

Fostering fruitful collaboration between chemistry and physics scholars, the analysis of the differences in the practical approach to single atoms in chemistry and in physics affords a number of conceptual outcomes pointing to a more balanced relationship between chemistry and physics.

In many instances paints interlayers delamination is attributed either to environmental or to application reasons. The composition as well as the structure, including morphology are always given for granted. Extended interlayer delamination was observed on two huge structures (>50000m2 each) causing more than $10 M damages. Overcoating time, UV exposure, Solvent retention and other possible environmental possible causes were considered. However, a careful morphological analysis showed that substantial differences existed in terms of the resin to pigment ratio, the surfactants, the quality of pigments and fillers (dimensions, shape, wettability, reactivity, homogeneity of distribution…) with respect to the sample used to certify suitability of the systems to climatic conditions C4 – C5 (ISO12944). The need to avoid any either voluntary or casual modification in both PVC and the kind and size of pigments to be used should be made evident as well as shown in some paragraph of existing Standards.

X-ray fluorescence is largely employed in the measurement of the thickness of coatings. Despite of its diffusion, the task is not straightforward because of the complex physics involved that results in high dependence on matrix effects. Thickness quantification is in practice accomplished using the Fundamental Parameters approach, adjusted with empirical measurements of standards with known composition and thickness. This approach has two major drawbacks: i) there are no standards for any possible coating and coating architecture and ii) even relying on standards, the quantification of unknown samples requires the precise knowledge of the matrix nature (e.g., in case of multilayer coatings the thickness and the composition of each underlayer). In this work, we describe a semiquantitative approach to coatings thickness measurement based on the construction of calibration curves through simulated XRF spectra built with Monte Carlo simulations. Simulations have been performed with the freeware software XMI-MSIM. We have assessed the accuracy of the methods by comparing the results with those obtained by i) XRF thickness determination with standards and ii) FIB-SEM cross-sectioning. Then we evaluated which parameters are critical in this kind of indirect thickness measurements.

This study examines whether gas is emitted from the materials used in the fabrication of metal vacuum panels or not and if emitted, their degree as time goes by. As experimental materials, metal sheets, foamed concrete as a core material, and polymer materials as a sealing material between metal sheets were selected. Experiments on the type and the degree of bending of metal materials showed that aluminum’s vacuum reaching time of 0.001 torr was at least 40 sec to 90 sec in its flat plate, but its vacuum reaching time increased from 3 times to 4.5 times in case of 90 ° and 135 ° bending state. For this reason, it is judged that stainless steel or steel material is suitable because aluminum is inadequate in terms of processability at the time of fabricating the metal vacuum panel. Also, vacuum arrival times and weight changes with increasing foam content of inorganic foamed concrete increased from 22,000 sec to 42,000 sec with increasing foaming rate and also, the weight change increased from 1.7% to 8%. Also, the experimental results on the type of honeycomb materials, the PE (polyethylene) with a vacuum reaching time of 30,000 sec and with a weight change of 0.5% and the PTFE (Poly-tetrafluoro ethylene) with a vacuum reaching time of 29,000 sec and with a weight change of 2.2% showed the optimum value.

Thin Slab Casting and Directing Rolling (TSCDR) has become a major process for flat- rolled production. However, the elimination of slab reheating and limited number of thermomechanical deformation passes leave fewer opportunities for austenite grain refinement resulting in some large grains persist in the final microstructure. In order to achieve excellent Ductile to Brittle Transaction (DBTT) and Drop Weight Tear Test (DWTT) properties in thicker gauge high strength low alloy products, it is necessary to control austenite grain coarsening prior to the onset of thermomechanical processing. This contribution proposes a suite of methods to refine the austenite grain from both theoretical and practical perspective including: increasing cooling rate during casting, liquid core reduction, increasing austenite nucleation sites during the delta ferrite to austenite phase transformation, controlling holding furnace temperature and time to avoid austenite coarsening, and producing new alloy with two phase pinning to arrest grain coarsening. These methodologies can not only refine austenite grain size in the slab center, but also improve the slab homogeneity.

This review is focused on current state-of-the-art research on electroactive-based materials and their synthesis, as well as their physicochemical and biological properties. Special attention is paid to pristine intrinsically conducting polymers (ICPs) and their composites with other organic and inorganic components, well-defined micro- and nanostructures, and enhanced surface areas compared with those of conventionally prepared ICPs. Hydrogels, due to their defined porous structures and being filled with aqueous solution, offer the ability to increase the amount of immobilized chemical, biological or biochemical molecules. When other components are incorporated into ICPs, the materials form composites; in this particular case, they form conductive composites. The design and synthesis of conductive composites result in the inheritance of the advantages of each component and offer new features because of the synergistic effects between the components. The resulting structures of ICPs, conducting polymer hydrogels and their composites, as well as the unusual physicochemical properties, biocompatibility and multi-functionality of these materials, facilitate their bioapplications. The synergistic effects between constituents have made these materials particularly attractive as sensing elements for biological agents, and they also enable the immobilization of bioreceptors such as enzymes, antigen–antibodies, and nucleic acids onto their surfaces for the detection of an array of biological agents. Currently, these materials have unlimited applicability in biomedicine. In this review, we have limited discussion to three areas in which it seems that the use of ICPs and materials, including their different forms, are particularly interesting, namely, biosensors, delivery of drugs and tissue engineering.

Potato is a starchy, tuberous crop from the perennial Solanum tuberosum having high nutritional values. This paper is the first analytical approach to quantify Pt and Rh in vegetal food. In this study a total of 38 different potatoes samples produced in Europe and one in Australia were investigated. Determinations of Pt and Rh in potatoes samples were carried out by Differential Pulse Voltammetry (DPV/a) for platinum and by Adsorptive Stripping Voltammetry (AdSV) for Rh using standard addition procedure. Because no certified reference potatoes containing platinum and rhodium are available, we used addition standard method. The quantification limits for Pt and Rh are 0.007 and 0.0008 μg Kg−1 respectively. Considering all the potatoes samples, concentrations of Pt and Rh vary in the ranges from 0.007 to 109 μg Kg−1 (sample n° 6 potatoes grown in Sicily) and from 0.0008 to 0.030 μg Kg−1 (sample n°23 of potatoes grown in Emilia Romagna) respectively. For both metals, in many cases the concentrations fall near the quantification limit. In all the samples, platinum is always more abundant than rhodium and their ratio meanly is 14500, which is much greater than that of the earth's crust (about 100).

The preparation and thermal properties of polypropylene foils, filled with ceramic microparticles, talc or boron nitride, are described. A slow, linear increase of thermal conductivity with volume percent of filler up to 30 vol % is detected. Reduction of the foil thickness bellow 200 micrometers leads to a significant increase of thermal conductivity. Specific thermal capacities of foils are temperature dependent, they decrease with filler incorporation.

Two novel core-shell composites SiO2@PMDA-Si-Tb, SiO2@PMDA-Si-Tb-phen with SiO2 as the core and terbium organic complex as the shell, were successfully synthesized. The terbium ion was coordinated with organic ligand forming terbium organic complex in the shell layer. The bi-functional organosilane ((HOOC)2C6H2(CONH(CH2)3Si(OCH2CH3)3)2 (abbreviated as PMDA-Si) was used as the first ligand and phen as the second ligand. Furthermore, the silica-modified SiO2@PMDA-Si-Tb@SiO2, SiO2@PMDA-Si-Tb-phen@SiO2 core-shell-shell composites were also synthesized by sol–gel chemical route. An amorphous silica shell was coated around the SiO2@PMDA-Si-Tb and SiO2@PMDA-Si-Tb-phen core-shell composites. The core-shell and core-shell-shell composites both exhibited excellent luminescence in solid state. The luminescence of core-shell-shell composites was stronger than that of core-shell composites. Meanwhile, an improved luminescence stability property for the core-shell-shell composites was found in the aqueous solution. The core-shell-shell composites exhibited bright luminescence, high stability, long lifetime, and good solubility, which may present potential applications in the field of bio-medical.

Low temperature cofired ceramics (LTCC) have conquered a niche segment in biological microelectromechanical systems (BioMEMS) during the last two decades. Since 3-dimensional assembly and rapid prototyping capability are outstanding features of the technology, bioreactors with complex geometry can easily be produced. Particularly needed functions are working electrodes, e.g. for impedance measurements and reference electrodes consisting in platinum or silver-silver chloride. Although the distinct grainy surface of thick film materials influences the double layer properties, data describing the bioelectronic interface and biocompatibility of common thick film materials are rarely published up to now. This works aims to fill this gap by studying the surface properties, composition, electrochemical properties and biocompatibility of commercially available thick film materials. It was found that thick film gold is suitable as electrode material in direct cell contact since an appropriate proliferation of the cell culture was observed. Poly(3,4-ethylenedioxythiophene) coating decreases the absolute value of the zeta potential of thick film gold from 16.55 V to 11.78 mV without any change in vitality of the cells. Thick film platinum layers have a porous structure entailing an enlargement of the effective surface by a factor of 21.6 and can be used as reference instead of silver/silver chloride, which was identified to be incompatible with cell culture. The investigations show that some commercially available cost-effective thick film materials are compatible with cell culture and the here presented data give an orientation for the use of the same in LTCC bioreactors.

Due to metal leaching and poor catalyst stability, the chemical industry’s fine chemical and pharmaceutical sectors have been historically reluctant to use supported transition metal catalysts to manufacture fine chemicals and active pharmaceutical ingredients. With the advent of new generation supported metal catalysts and flow chemistry, we argue in this study, this situation is poised to quickly change. Alongside heterogenized metal nanoparticles, both single-site molecular and single-atom catalyst will become ubiquitous. This study offers a critical outlook taking into account both technical and economic aspects.

_{Superconducting foams of YBa$_2$Cu$_3$O$_y$ (YBCO) are proposed as trapped field magnets or supermagnets. The foams with an open-porous structure are light-weight, mechanically strong and can be prepared in large sample sizes. The trapped field distributions were measured using a scanning Hall probe on various sides of an YBCO foam sample after field-cooling in a magnetic field of 0.5 T produced by a square Nd-Fe-B permanent magnet. The maximum trapped field (TF) measured is about 400 G (77 K) at the bottom of the sample. Several details of the TF distribution, the current flow and possible applicatons of such superconducting foam samples in space applications, e.g., as active elements in flux-pinning docking interfaces (FPDI) or as portable strong magnets to collect debris in space, are outlined.}

The creation of hydrophobic, antifreeze and self-cleaning coatings is currently being pursued by many industrial sectors. The potential applications include the production of liquid and gas separators and filters, new materials, optical and microelectronic devices, and textiles and clothing. These coatings will also have wide application in the construction and automobile industries, shipping, and energy and agricultural sectors. The article proposes a simple approach to the creation of superhydrophobic and antifreeze coatings, by applying powder from multi-walled carbon nanotubes (MW-CNTs) to the sample surface. This method enables combination of the necessary factors: low surface energy, micro–nano-roughness and hierarchical multi-scale. The authors investigated the dependence of the wetting angle of such a surface on the time, type and degree of functionalization. The electrophysical properties of modified MW-CNTs were studied over wide frequency and temperature ranges. This method of obtaining hydrophobic coatings differs from currently available methods in that it is simpler to prepare, is of lower cost and has less environmental impact. The proposed approach can be used to create superhydrophobic coatings that have the additional function of removing static charge and therefore reducing surface heating, and which can be used in the field of energetics for protection against the freezing of wind turbine blades and aircraft surfaces.

Methylsilsesquioxane aerogels with uniform mesopores have been facilely prepared via a sol–gel process followed by microwave drying with methyltrimethoxysilane (MTMS) as precursor, hydrochloric acid (HCl) as catalyst, water and methanol as solvents, hexadecyltrimethylammonium chloride (CTAC) as surfactant and template and propylene oxide (PO) as gelation agent. The microstructure, chemical composition and pore structures of the resultant MSQ aerogels were investigated in detail to achieve controllable preparation of MSQ aerogels, and the thermal stability of MSQ aerogels was also analyzed. The gelation agent, catalyst, solvent and microwave power have important roles on pore structures of MSQ aerogels. Meanwhile, microwave drying method is found to not only have a remarkable effect on improving production efficiency, but also be conducive to avoid the collapse of pore structure especially micropores during drying. The resulting MSQ aerogel microwave-dried at 500 W possesses a specific surface area up to 821 m2/g and a mesopore size of 20 nm, and displays good thermal stability.

We report the production of metal oxide (TiFe₂O₄, ZnFe₂O₄) nanoparticles by pulsed laser ablation technique in liquid environment. We used nano second Nd: YAG laser systems working at 532 nm and 1064 nm of wavelength, the energy of the laser beam was kept constant at 80 mJ. Absorbance spectra, surface plasmon resonance, optical band-gap and nanoparticle morphology were investigated using ultraviolet-visible (UV-Vis) spectroscopy, Fourier transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). Changing the wavelength of the laser for growth, nanoparticles shown shift between the absorbance and surface plasmon resonance peaks in their UV-Vis spectra, this implies that the optical properties of the colloid nanoparticles depends on laser parameters, this was confirmed with the variation of the band gap energy. Furthermore, red shift for the absorbance peak was observed for samples as-growth at 532 nm around the 150 nm as function of time preparation. Whereas, for the samples as-growth at 1064 nm there is no shift in the absorbance spectra, this can be due to agglomeration and formation of larger particles. The characterization results shown appropriate plasmonic photo-catalysts properties of the particles, hence the photo activation of the nanoparticles was examined on antibacterial effect using colonies of Staphylococcus Aureus and Escherichia coli.

A combination of physical-chemical analysis has been used to monitor the aging of red wines from D.O. Toro (Spain). The changes in the chemical composition of wines that occur along aging time can be permitted to discriminate wine samples collected after one, four, seven and ten months of aging. Different computational models were used to develop a good authenticity tool to certificate wines. In this research different models have developed: Artificial Neural Network models (ANNs), Support Vector Machine (SVM) and Random Forest (RF) models. The results obtained for the ANN model developed with sigmoidal function in the output neuron and the RF model permit to determine the aging time, with an average absolute percentage deviation below 1% and it can conclude that these two models have demonstrated its capacity as a valid tool to predict the wine age.

2-Hydroxypropyl-β-cyclodextrin (HPβCD) has unique properties to enhance the stability and the solubility of low water-soluble compounds by inclusion complexation. Understanding of the structural properties of HPβCD and its derivatives based on the number of 2-hydroxypropyl (HP) substituents at the a-D-glucopyranose subunits is rather important. In this work, replica exchange molecular dynamics simulations were performed to investigate the conformational changes of single- and double-sided HP-substitution called as 6-HPβCDs and 2,6-HPβCDs, respectively. The results show that glucose subunits in both 6-HPβCDs and 2,6-HPβCDs have lower chance to flip than in βCD. Also, HP groups are occasionally blocking the hydrophobic cavity of HPβCDs, thus hindering the drug inclusion. We found that HPβCDs with high number of HP-substitutions are more likely to be blocked, while HPβCDs with double-sided HP-substitution are even more probable to be blocked. Overall, 6-HPβCDs with three and four HP-substitutions are highlighted as the most suitable structures for guest encapsulation based on our conformational analyses such as structural distortion, radius of gyration, circularity and cavity self-closure of the HPβCDs.

The expansion of concrete subjected to extreme elevated temperature is linked with intricate micro-structural variations, such as the transformation of the constituent phases. This study proposes a model to predict the thermal expansion of cement paste and concrete considering micro-structural changes under elevated temperatures ranging from 20°C to 800°C. The model presented can consider characteristics of various aggregates in the calculation of thermal expansion for concrete. The model is a combination of a multi-scale stoichiometric model and a multi-scale composite model. At the cement paste level, the model satisfactorily predicted a test result. At concrete level, upper bounds from the model were matched relatively well with test results by previous researcher. If the mechanical properties, such as elastic modulus (E), Poisson’s ratio (ν), and thermal deformation, of the aggregates used in concrete are given, it is likely that the model will reasonably predict experimental results.

A highly dirt resistant paint for building facades without chemicals harmful to nature and environment, is developed which resolves the unattractive disfigurement of building walls caused by dirt. The experimentation is scientifically and statistically planned with the aid of computer programming. It consists of a sequence of phases which include the selection of appropriate raw materials, adopting of Basic Language computer programming to generate a target population of paint formulations. The average PVC percentage is computed using theory and found to be 54.98% for the target population of 543143 paint formulations hence verifies the literature results. Experimentation and statistical analysis are performed to compare the classical conventional agitator with latest lab equipment like Nano mill and it is concluded that Nano mill performs better on the average than conventional agitator in preparation of paint formulations. Hence the sample of paint formulations is prepared on Nano mill and tested in laboratory using advanced available technology for the analysis and comparison of paint properties to determine the best paint formulation. The results are analyzed using Analysis Of Variance Technique (ANOVA) and it is concluded that the paint formulation named “O3” has the highest dirt resistance on the average. The final selected formula O3 is compared with three other competitor paints in market under natural environment for a period of almost one year. A regression model is also constructed to study the effect of environmental factors like time, temperature and humidity on dirt resistance of paints. It is found that O3 formulation is the best environment friendly which performs equally well with one competitor paint and has higher dirt resistance than two other competitor paint formulations containing harmful chemicals. The regression model of dirt resistance on variables including time, temperature and humidity shows that these factors are significantly affecting the dirt resistance of a given paint at 5% level of significance. 95.34% variation in the dirt resistance of a given paint is due to and explained by the given factors. The regression model is useful to predict the average dirt resistance of a given paint with a certain level of confidence. The project exemplifies the work of an applied research from conceptualization to successful commercialization for the paint industry.

Suzuki cross-coupling reaction has developed one of the furthermost effectual approaches for the synthesis of biaryls or substituted aromatic moieties from aryl halides and arylboronic acids with a palladium-catalyst in the past two era’s. Herein, Pd-free layered double hydroxide containing nickel catalysts were prepared by co-precipitation method under ultrasonic irradiation and N2 atmosphere with different molar ratios of Ni: Mg: Al and coded as (1NiLDHs-Dr), (1.5NiLDHs-Dr) and (2NiLDHs-Dr). A series of reduced catalysts under 5%H2/N2 at different temperatures were coded as 1NiLDHs-R200, 1.5NiLDHs-R200 and 2NiLDHs-R200. As-synthesized 2NiLDHs-Dr was the superlative catalyst when coupling different aryl halides with different boronic acids derivatives. Deep investigation of all catalysts was done using different techniques such as inductively coupled plasma optical emission spectroscopy (ICP-OES), x-ray photoelectron spectroscopy (XPS), powder x-ray diffraction (XRD), thermogravimetric analyses (TGA), Fourier transfer infrared (FTIR), scanning electron microscope (SEM) connected with energy dispersive x-ray (EDX) and N2-physisorption at -196 ℃. The results attained verified that ɑ-Ni(OH)2 was fashioned for 2NiLDHs-Dr catalyst and the enclosure of nickel ions in the cationic sheet of layered structure were responsible for the fascinating catalytic efficacy rather than the basic nature of material. The Ni-containing LDHs catalysts encourage forthcoming studies in Pd-free catalyzed C-C coupling reactions.

A simple solid acid catalyst γ-AlOOH was employed to synthesize 5-hydroxymethylfurfural (HMF) from glucose in the dimethyl sulfoxide. Various reaction parameters, such as catalyst loading, temperature, reaction duration and solvent, were investigated. A high HMF yield of 61.24 % was obtained at the mild reaction condition of 130 °C for 3 h. More importantly, the catalyst γ-AlOOH could be reused for several times without the loss of its significant catalytic activities. After five reaction runs, a HMF yield about 57.23 % was obtained. In addition, the results demonstrated that the γ-AlOOH also had high catalytic activities on the degradation of other polysaccharides, like Maltose, Sucrose and Cellulose, into HMF using ionic liquid 1-butyl-3-methylimidazolium chloride, DMSO and a small amount of water as the reaction solvents. For instance, a high HMF yield of 50.26 % was obtained at 170 °C for 2.5 h on the decomposition of Cellulose.

The release profiles of methotrexate, an anticancer drug, from the monoolein liquid crystalline cubic phases were studied. The cubic phases were used either in the form of a lipidic film deposited onto a glassy carbon electrode surface or in the dispersed form of magnetocubosomes, which are considered a prospective hybrid drug delivery system. Commonly, cubosomes or liposomes are employed, but not in the case of toxic methotrexate, known to block receptors responsible for folate transport into the cells. The release profiles of the drug from the lipidic films were monitored electrochemically and described using the Higuchi model. They were also modified via changes in temperature; the release was faster, although deviating from the model when the temperature was increased. Magnetocubosomes - cubic phase nanoparticles containing hydrophobic magnetic nanoparticles placed in an alternating magnetic field of low frequency and amplitude, stimulated drug release from the suspension, which was monitored spectroscopically. These new biocompatible hybrid materials are very promising, allowing to control the release of the drug at the appropriate sites, but do require further investigations into their in vitro cytotoxicity and in vivo biodistribution.

It is shown that structuring at the microlevel is the intrinsic property of water and aqueous solutions. At room conditions water (including "ultrapure" one) and aqueous solutions are dispersed systems in which microcrystals of NaCl, surrounded by a layer of hydrated water (average diameter - 10-15 microns), are "elementary microparticles", which form the basis of the dispersed phase. Possible ways of formation of these microparticles and their evolution in the process of evaporation of unstructured part of water - dispersion medium - are considered. It is shown, in particular, that they are present in the air as aerosol contaminants. When the ionic strength of the solution increases, the water-salt particles coagulate, forming a new phase - coacervates, remaining on the substrate after evaporation of the liquid part of the water. The aggregates of coacervate structures, formed in a liquid medium, are disordered during heating, which can cause a change in a number of physicochemical properties of water at the temperatures of 50°-60°C range that have not been correctly explained in the framework of atomic-molecular concepts.

Plastic flow in body-centered cubic (bcc) alloys is governed by the thermally-activated screw dislocation motion. In bcc interstitial solid solutions, solute diffusion can occur at very fast rates owing to low migration energies and solute concentrations. Under mechanical loading, solutes may move on the same or similar time scale as dislocations glide, even at low temperatures, potentially resulting in very rich co-evolution processes that may have important effects in the overall material response. It is therefore important to accurately quantify the coupling between interstitial impurities and dislocations, so that larger-scale models can correctly account for their (co)evolution. In this paper, we use electronic structure calculations to obtain the energetics of oxygen diffusion under stress and its interaction energy with screw dislocation cores in bcc tungsten. We find that oxygen atoms preferentially migrate from tetrahedral to tetrahedral sites with an energy of 0.2 eV. This energy couples only weakly to hydrostatic and deviatoric deformations, with activation volumes of less than $0.02$ and $0.2b^3$, respectively. The strongest effect is found for the inelastic interaction between O atoms and screw dislocation cores, which leads to attractive energies on the order of 1.5 eV and a structural transformation of the screw dislocation core from an `easy' to a `hard' core configuration

Chagalapoli fruit (Ardisia compressa) is similar to Vaccinium myrtillus (berries) with high-polyphenol content. The objective of this study was to evaluate the physicochemical properties of Chagalapoli fruit and to determine the conditions for the preparation of a fermented beverage using Saccharomyces cerevisiae yeast, evaluating the impact on sensory properties. The fermentation process lasted 4 days at 27 °C, with absence of light and a fixed pH of 3.8. The phenolic contents obtained in samples according to chromatograms were 1.27 mg(EPI)/mL in filtered juice, 1.59 mg(EPI)/mL in filtered fermented beverage, 1.91 mg(EPI)/mL in partially filtered juice and 3.19 mg(EPI)/mL in partially filtered fermented beverage. An affective test was carried out to determine the sensory acceptability of the final product, evaluating the flavor, color and aroma parameters. The fermented beverage with the greatest preference on color and flavor attributes was the partially filtered fermented beverage.

This work reports the role of structure and composition on the determination of the performances of p-type SnOx TFTs deposited by rf magnetron sputtering at room temperature, followed by a post-annealed step up to 200 °C at different oxygen partial pressures (Opp), between 0% and 20%, but where the p-type conduction was only observed between 2.8–3.8%. The role of structure and composition were evaluated by XRD and Mössbauer spectroscopic studies. The study allows to identify the best phases/compositions and thicknesses (around 12 nm) to be used that lead to the production of TFTs with a bottom gate configuration, on glasses coated with conductive Indium Tin Oxide, followed by Aluminium Titanium Oxide dielectric layer with saturation mobility of 4.6 cm²V⁻¹s⁻¹ and on-off ratio above 7 × 10⁴, operating at the enhancement mode with a saturation voltage of −10 V.

Principle of memristor presented by Leon Chua and time reversal based non-linear elastic wave spectroscopy (TR-NEWS) which can be applied to acoustic tomography are reviewed. Correlation of acoustic or electromagnetic nonlinear waves and its time reversed wave can produce strong signal. Materials like transducer or biological skin can be assumed to be composed of a large number of small elastic unit: hysteretic elementary unit (HEU), and one can take a HEU as a memristor whose operation depends on time. Relation between TR-NEWS and solitonic wave in fluid, and relation between decomposition of time reversal operator (DORT) and chaotic oscillation are discussed.

Abstract: The Inconel 625 is a nickel-based alloy has been widely used in the high-temperature application. The Inconel 625 exhibits unstable plastic flow at elevated temperature characterized by serrated yielding, known as Portevin-Le Chatelier effect. The aim of this work is to evaluate the mechanical properties at high temperatures of the Inconel 625. The tensile tests were performed in the temperature range of room temperature until 1000 °C and strain rate of 2x10^-4 to 2x10^-3 s^-1. The creep tests were performed in the temperature range of 600-700 °C, in the stress range of 500-600 MPa in a constant load mode. The surface fracture was observed by optical and scanning electron microscopy. Serrated stress-strain behavior was observed in the curves obtained at 200 to 700 °C, which was associated with the dynamic strain aging effect. The yield strength and the elongation values show an anomalous behavior as a function of the test temperature. An intergranular cracking was observed specimen tensile tested at 500 °C that can be attributed to the decohesion of the carbides along the grain boundaries. The fracture surface of the specimen tensile tested at 700 °C showed the predominance of transgranular cracking with tear dimples with a parabolic shape.

The recommendations of the panel of experts on the further development of the ‘High-Tech Strategy’ of the Government of the Federal Republic of Germany designate the biologization of economic processes along with digitization as the central driver of societal change. Various fields such as the 'biologization of materials research' were then defined in the 'Bio-Agenda' in order to walk the path from biology to innovation. In view of this perspective, we describe how the use of biological materials and mechanisms can lead to resource conservation, the production of intelligent materials and new technological and medical applications. Our strategy, based on research on ‘Biointerfaces in Technology and Medicine’, aims at the development of modular biohybrid systems that could be used as 'biofactories of the future' for sustainable production processes. To achieve this goal, in a first phase already known technologies have to be further refined and integrated in order to obtain and apply compartmentalized reaction systems on different length and time scales. In a second phase, the resulting functional units will be employed to develop dissipative systems useful for biomedical applications and advanced production processes. From a technical point of view, future success in creating 'something entirely new' will depend crucially on robust and complementary research capabilities. Since the close connection of engineering and life sciences at KIT provides an excellent basis for this endeavor, we consider the above perspectives to be feasible.

The harmful nature of high concentrations of antibiotics to humans and animals requires urgent development of novel materials and techniques for their absorption. In this work, CTAB (Cetyltrimethyl Ammonium Bromide)-assisted synthesis of ZIF-8 (zeolitic imidazolate framework) derived hollow carbon (ZHC) was designed, prepared and used as a high-performance adsorbent, further evaluated by Langmuir and Freundlich isothermal adsorption experiments, dynamic analysis as well as theoretical calculation. The maximum capacities of ZHC on adsorbing tetracycline (TC), norfloxacin (NFO) and levofloxacin (OFO) are 267.3, 125.6 and 227.8 mg g^-1, respectively, which delivers superior adsorptive performance when compared to widely studied inorganic adsorbates. The design concept of ZIFs-derived hollow carbon material provides guidance and insights for the efficient adsorbent of environmental antibiotics.

The Ti-6Al-4V alloy is widely used in the manufacture of components that should have low density, high corrosion resistance, and fatigue strength. The fatigue strength can be improved by surface modification. The aim of this study was to determine the influence of plasma nitriding on the fatigue behavior of Ti-6Al-4V alloy with a lamellar microstructure (Widmanstätten type). Nitriding was executed at 720 °C for 4 hours in an atmosphere with N₂, Ar and H₂. Samples microstructure characterization was carried out by X-ray diffraction analysis, optical microscopy and scanning electron microscopy. The average roughness of the specimens was determined, and fatigue tests were executed in a bending-rotating machine with reverse tension cycles (R= -1). X-ray diffraction analysis revealed the matrix phases α and β, and the phases Ɛ-Ti₂N and δ-TiN in the nitrided alloy. A nitrogen diffusion layer was formed between the substrate and the titanium nitrides. Plasma nitriding resulted in an increase in low cycle fatigue strength, whereas at high cycles, both conditions exhibit similar behavior. The fracture surface of the fatigue tested specimens clearly revealed the lamellar microstructure. The fracture mechanism appears to be due to cracking at the interface of α and β phases of the lamellar microstructure.

The adsorption of carbon dioxide on amino silanes-functionalized MCM-41 and SBA-15 materials is reported. The functionalization of mesoporous silicas was made by post-synthesis method, by impregnation of 3-aminopropyltriethoxysilane. The obtained materials were characterized by X-ray diffraction, scanning and transmission electron microscopies, nitrogen adsorption-desorption and X-ray photoelectron spectroscopy measurements. The carbon dioxide adsorption capacities for the samples were carried out under ambient pressures. The obtained results evidenced that amino-silanes with a terminal amine (–NH₂) were functionalized through covalent coupling of this group on the surface of the channels in the ordered mesoporous silica, meaning that the amine is anchored on the surface of the bigger pores of the MCM-41 and SBA-15 support. For functionalized materials, the CO₂ adsorption capacity of the AMCM-41 increased from 0.18 to 1.1 mmol·g⁻¹, whereas for ASBA-15, it was from 0.6 to 1.8 mmol·g⁻¹. The Lagergren kinetic algorithms were applied in order to validate the obtained results, evidencing the enhanced carbon dioxide adsorption capacity and stability of the functionalized ordered mesoporous molecular sieves.

A series of penta-1,4-dien-3-one containing a H-phosphonate scaffold were designed and synthesized. The structures of all title compounds were determined by 1H-NMR, 13C-NMR, 31P-NMR, and HRMS. Bioassay results showed that several of the title compounds exhibited remarkable antibacterial and antiviral activities. Among these, compounds 3c and 3o exhibited substantial antibacterial activities against Xanthomonas oryzae pv. Oryzae (Xoo) and Xanthomonas axonopodis pv. citri (Xac). In addition, compounds 3c, 3f, and 3r showed remarkable curative activities against tobacco mosaic virus (TMV), with 50% effective concentration (EC50) values of 290.0, 234.0, and 373.6 μg/mL, respectively. These were superior to that of ningnanmycin (386.2 μg/mL). Compound 3r exhibited comparative protective activity against TMV, with an EC50 value of 291.1 μg/mL, which was better than that of ningnanmycin (297.1 μg/mL). Notably, the solubility of all title compounds improved relative to the lead compound curcumin. These results suggest that penta-1,4-dien-3-one containing a H-phosphonate scaffold may be considered as an activator for antibacterial and antiviral agents.

Polypropylene (PP) foam has a great deal of application since it normally exhibits non-uniform cell size distribution, low cell density, and cracked cells. In this study, a small amount of fluoroelastomer (FKM) was used as a nucleating agent to prepare well-defined microporous PP foam by supercritical CO₂. It was observed that solid FKM was present as the nanoscale independent phase in PP matrix and the FKM could induce a mass of CO₂ aggregation, which significantly enhanced the diffusion rate of CO₂ in PP. The resultant PP/FKM foams exhibited much smaller cell size (～24 μm), and more than 16 times cell density (3.2×10⁸ cells/cm³) as well as a much more uniform cell size distribution than that of the neat PP foam. PP/FKM foams possessed major concurrent enhancement in their tensile stress and compressive stress compared to neat PP foam. We believed that the added FKM played a key role in enhancing the heterogeneous nucleation, combined with the local strain field variation in the multiple-phase system, which was responsible for the considerably improved cell morphology of PP foaming. This paper provides a deep understanding of the scCO₂ foaming behavior of PP in the presence of FKM.

ZnO films with Ti atoms incorporated (TZO) in a wide range (0-18 at. %) have been grown by reactive co-sputtering on silicon and glass substrates. The influence of the titanium incorporation in the ZnO matrix on the structural and optical characteristics of the samples has been determined by Rutherford backscattering spectroscopy (RBS), X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD). The results indicate that the samples with low Ti content (< 4 at. %) exhibit the wurtzite-like structure, with the Ti+4 ions substitutionally incorporated into the ZnO structure, forming Ti-doped ZnO films. In particular, very low concentration of Ti (<0.9 at. %) leads to a significant increase of the crystallinity of the TZO samples. Higher Ti contents give rise to a progressive amorphization of the wurtzite-like structure so samples with high Ti content (≥18at. %), displays an amorphous structure indicating the XPS analysis a predominance of Ti-O-Zn mixed oxides. The energy gap, obtained from absorption spectrophotometry, increases from 3.2 eV for pure ZnO films to 3.6 eV for those with the highest Ti content. Ti incorporation in the ZnO samples below 0.9 at. % rises both, the blue (380 nm) and green (550 nm) bands of the photoluminescence (PL) emission, thereby indicating a significant improvement of PL efficiency of the samples.

The development of organic devices has been focused in their miniaturization in order to obtain denser and faster electronic circuits. The challenge is to build the devices adding atom by atom or molecule by molecule until the desired structure is achieved. To do this job, techniques able to see and manipulate matter at this scale are needed. Scanning tunneling microscopy has been the selected technique by scientists to develop smart and functional unimolecular devices. This review article compiles the latest developments in this field giving examples of supramolecular systems monitored and fabricated at molecular scale by bottom-up approaches using STM at solid/liquid interface.

Synergistic effect of different fillers is widely utilized in polymer technology. The combination of various types of fillers is used to improve various properties of polymer composites. In this paper a synergistic effect of flame retardants was tested for the improvement of ceramizable composites performance. The composites were based of styrene-butadiene rubber (SBR) used as polymer matrix. Three different types of flame retardants were tested for synergistic effect: Mica (phlogopite) high aspect-ratio platelets along with low softening point temperature glass frit (featuring ceramization effect) and melamine cyanurate, a commonly used flame retardant promoting carbonaceous char. In order to characterize the properties of the composites, combustibility, viscoelastic properties and mechanical properties before and after ceramization were tested. The results obtained show that the synergistic effect of ceramization promoting fillers and melamine cyanurate is especially visible with respect to the flame retardant properties resulting in a significant improvement of fire resistance of the composites.

Hydroiodic acid (HI) treated - reduced graphene oxide (rGO) ink/conductive polymeric composites are considered as promising cold cathodes in terms of high geometrical aspect ratio and low field emission (FE) threshold devices. In this study, four simple, cost-effective, solution-processed approaches for rGO-based field effect emitters were developed, optimized and compared; rGO layers were coated on a) n+ doped Si substrate, b) n⁺-Si/P3HT:rGO, c) n⁺-Si/PCDTBT:rGO and d) n⁺-Si/PCDTBT:PC₇₁BM:rGO composites, respectively. The fabricated emitters were optimized by tailoring the concentration ratios of their preparation and field emission characteristics. In a critical composite ratio, FE performance was remarkably improved compared to the pristine Si, as well as n⁺-Si/rGO field emitter. In this context, the impact of various materials, such as polymers, fullerene derivatives, as well as different solvents on rGO function reinforcement and consequently on FE performance upon rGO-based composites preparation was investigated. The field emitter consisted of n⁺-Si/PCDTBT:PC₇₁BM(80%):rGO(20%)/rGO displayed a field enhancement factor of ∼2850, with remarkable stability over 20h and low turn-on field in 0.6V/μm. High-efficiency graphene-based FE devices realization paves the way towards low-cost, large-scale electron sources development. Finally, the contribution of this hierarchical, composite film morphology was evaluated and discussed.

As novel materials for carbon capture, phase change solvents can separate into two immiscible phases during the CO2 capturing procedure under a certain temperature. The solvent systems can significantly decrease the energy consumption since the solvents can be regenerated by only heating the rich-CO2 phase. In this work, amino acid ionic liquids (AAILs) were synthesized using quaternary ammonium salts and amino acids as raw materials, and the aqueous solutions were prepared as novel liquid-solid phase change solvents. The results showed that the solvents had excellent CO2 absorption capacity, and the AAILs functionalized by glycine and tryptophan exhibited significant phase change properties. The mechanism of phase-change of the solvent were mainly due to the lower solubility of the product after reaction between AAILs and CO2. The solvent with tryptophan as anion could be regenerated by only heating the CO2-riched solid phase, which might significantly decrease energy consumption of regeneration. And the absorbent could be reused with the regenerated absorption ratio up to 79%. The solvent system has great potential in industrial application due to the easy operation process and efficient recycling ability.

In order to design effective protective coatings against corrosion, the polyvinyl alcohol (PVA) as compound and composite with silver nanoparticles (nAg/PVA) were electrodeposited on copper surface employing electrochemical techniques such as linear potentiometry and cyclic voltammetry. A new paradigm was used to distinguish the features of coatings, i.e., a Deep Convolutional Neural Network (CNN) was implemented to automatically and hierarchically extract the discriminative characteristics from the information given by optical microscopy images. The main arguments that invoke a CNN implementation in the surface science of materials are the following: artificial intelligence techniques can be successfully applied to learn differences between surface coatings; based on their popularity for image processing, CNN can model images related to the problem of coatings; deep learning is able to extract the features that are distinguishable between material surfaces. To provide an overview of the copper surface, CNN was applied on microscope slides (CNN@microscopy) and inherently learnt distinctive characteristics for each class of surface morphology. The material surface morphology controlled by CNN without the interference of the human factor was successfully conducted, in our study, to extract the similarities/differences between unprotected and protected surfaces to establish the PVA and nAg/PVA performance to retard the copper corrosion.

In this investigation steel P355NH has been successfully cladded with Inconel 625 through the method of explosive welding. Explosively welded bimetal clad-plate was subjected to the two separated post weld heat treatment processes: stress relief annealing (at 620oC for 90 minutes) and normalizing (at 910oC for 30 minutes). In order to analyze the microstructure of the joint in the as-welded state and to investigate the influence of the post weld heat treatment on it, the light and scanning electron microscope observations and microhardness analysis have been performed. The examination of the diffusion zone microstructure has been performed by using the scanning transmission electron microscope. It was stated that obtained joint has characteristic wavy-shape geometry with the presence of the melted zones and severe deformed grains of both joined materials. Strain hardening of the materials in joint zone was established with microhardness analysis. In both of the heat treatments the changes in the grain structure have been observed. The normalizing heat treatment has the most significant impact on the microstructure of the joint as well as the concentration of the chemical elements in the joint zone. It was reported that due to normalizing the diffusion zone has been formed together with precipitates in the joint zone. The analysis of the diffusion zone images leads to the conclusion that the diffusion of alloying elements from Inconel 625 to steel P355NH takes place along the grain boundaries with additional formation of the voids in this area. The precipitates in Inconel 625 in the joint zone are two type of carbides – chromium-rich and molybdenum-rich. Scanning transmission electron microscope observation of the grain microstructure in the diffusion zone shows that this area consists of equiaxed grains (from the side of Inconel 625 alloy) and columnar grains (from the side of steel P355NH).

Reversible protonic ceramic cells (rPCCs) combine two different operation regimes, fuel cell and electrolysis cell modes, which allow reversible chemical-to-electrical energy conversion at reduced temperatures with high efficiency and performance. Here we present novel technological and materials science approaches, enabling a rPCC with symmetrical functional electrodes to be prepared using a single sintering step. The response of the cell fabricated on the basis of P–N–BCZD|BCZD|PBN–BCZD (where BCZD = BaCe_0.5Zr_0.3Dy_0.2O_3–δ, PBN = Pr_1.9Ba_0.1NiO_4+δ, P = Pr₂O₃, N = Ni) is studied at different temperatures and water vapor partial pressures (pH₂O) by means of volt-ampere measurements, electrochemical impedance spectroscopy and distribution of relaxation times analyses. The obtained results demonstrate that symmetrical electrodes exhibit classical mixed-ionic/electronic conducting behavior with no hydration capability at 750 °C; therefore, increasing the pH₂O values in both reducing and oxidizing atmospheres leads to some deterioration of their electrochemical activity. At the same time, the electrolytic properties of the BCZD membrane are improved, positively affecting the rPCC’s efficiency. The electrolysis cell mode of the rPCC is found to be more appropriate than the fuel cell mode under highly humidified atmospheres, since its improved performance is determined by the ohmic resistance, which decreases with pH₂O increasing.

Techniques of stripping voltammetry (SV) determination of silver and gold in pyrites and carbonaceous matter were developed. The problem of quantitative transfer of the sample into the solution was solved. For this purpose, the ore matrix of carbonaceous shales was decomposed by mineral acids in autoclaves at high pressures. The element to be determined from the sample matrix was separated by extraction. Ag(I) ions from the solutions were extracted in the form of dithizonate complex in CCl₄. Au(III) ions were extracted by diethyl ether. The extracts were decomposed thermally. The dry residue was dissolved in the background electrolyte, and the element was determined by the SV method. The graphite electrode (GE) impregnated with polyethylene was used as a working electrode in SV–determination of silver. SV–determination of gold was carried out using GE modified by bismuth. The limits of detection (LOD) of Ag(I) and Au(III) contents were equal to 0.016 mg L^-1 and 0.0086 mg L^-1, respectively. The results of SV-determination of gold and silver in standard samples, pyrites and carbonaceous shales were presented. The silver content in the pyrite was 13.6 g t^-1, in carbon shale—0.34 g t^-1. The concentration of gold in the pyrite ore zone "Kirovsko–Kryklinskaya" was 1.15 g t^-1; in carbonaceous shales—2.66 g t^-1. The obtained data were consistent with the data of atomic emission spectroscopy (AES) and inductively coupled plasma mass spectrometry (ICP—MS). The error of determination of elements by stripping voltammetry was calculated when determining the silver content of 10...6 g t^-1 in pyrite and carbonaceous material, which was less than 12%, and when determining the gold content of 1...3 g t^{- 1} in pyrite and carbonaceous matter, which was less than 23%.

We have performed first-principles calculations to study the interfacial exchange coupling and magnetocrystalline anisotropy (MCA) energy in a SmCo₅/Sm₂Co₁₇ multilayer model systems. The phase of SmCo₅ and Sm₂Co₁₇ stacking along (0001) direction are structurally well matched. The atomic structure, including the alignment and the separation between layers, were firstly optimized. Then the non-collinear magnetic structures were calculated to explore the exchange coupling across the interface and the variation of MCA energy. We found that the inter-phase exchange coupling strength, rotating behavior and MCA energy are strongly dependent on the atomic thickness of the SmCo₅ and Sm₂Co₁₇ phase.

Chitosan decorated copper nanoparticles (CS/CuNPs) catalysts were synthesized via reduction methods utilizing green protocol. The CS/CuNPs hybrid catalysts were tested for the synthesis of quinoline derivatives utilizing one-pot multicomponent reaction (MCR) under ultrasonic irradiation. The best catalyst (CS/CuNPs) that provided good conversion reaction yield and high turnover frequency (TOF) was characterized using Fourier transform infrared (FTIR), Thermogravimetric analyses (TGA), X-ray diffraction (XRD), , scanning electron microscopy (SEM), transmission electron microscope (TEM) and X-ray photoelectron spectroscopy (XPS) techniques. Generalization of the scope of the proposed catalytic process was studied using different aldehydes. Excellent products yield and high TOF in even shorter reaction time (~5 min) was attained. Recyclability performance of the catalyst over five times re-use without detectable loss in product yield was recorded. The current method is green process utilizing environmentally benign catalyst and considered to be promising sustainable protocol for the synthesis of fine chemicals.

The fatigue strength of the hot work steel depends on various factors, including the mechanical, properties and behavior and bulk and the surface under layer, the microstructural features as well as heat treatments. The influence of a series of heat treatments on the fatigue strength of H13 hot work steel was investigated. Different preheating, quenching and tempering treatments were applied to four sets of specimens and fatigue tests were conducted at room temperature using a rotating bending test machine. All heat treatments resulted in a certain improvement of the fatigue strength. Highest fatigue strength obtained by applying a double tempering heat treatment (first tempering at 550 °C for two hours and second tempering at 610 °C for two hours) after initial preheating and quenching. One tempering treatment (550 °C for two hours after preheating and quenching) did not significantly improve the fatigue strength.

This study investigated dry reforming of methane with combined catalysts supported on γ-Al2O3 support doped with 3.0 wt. % TiO2. The physicochemical properties of all the catalysts were determined by inductively-coupled plasma/mass spectrometry metal analysis, nitrogen physisorption, X-ray diffraction, temperature programmed reduction/desorption, thermogravimetric analysis, and scanning electron microscopy. The addition of CeO2 and MgO to Ni strengthened the interaction between the Ni and the support. The catalytic activity results indicated that the CeO2 and MgO addition to Ni did not do much in retarding carbon deposition, but they improved the activity of the catalysts. Among the tested catalysts, it was found that the catalyst with the composition of 5.0 wt % NiO-10.0 wt % CeO2/3.0 wt %TiO2-γ-Al2O3 resulted in the highest CH4 and CO2 conversion with H2/CO mole ratio close to unity. The optimum reaction conditions in terms of reactant conversion and H2/CO mole ratio were achieved by varying space velocity and CO2/CH4 mole ratio.

Chlorotoxin (CTX) is a 36–amino acid peptide with 8 Cys residues that forms four Cys-Cys bonds. It has high affinity for the glioma-specific chloride channel and matrix metalloprotease-2. Structural and binding properties of CTX analogs with various Cys residue substitutions with L-a-aminobutyric acid (Abu) have been previously reported. Using 4.2 ìs molecular dynamics, we compared the conformational and essential space sampling of CTX and analogs [Abu/Ser^2,19]CTX, [Abu/Ser^5,28]CTX, [Abu/Ser^16,33]CTX, [Abu/Ser^20,35]CTX, and [Abu/Ser^{2,5,16,19,20,28,33,35}]CTX. The native and substituted peptides maintained a high degree of a-helix propensity from residues 8 through 21, with the exception of [Ser^5,28]CTX and [Abu^16,33]CTX. In agreement with previous circular dichroism spectropolarimetry results, the C-terminal b-sheet content varied less from residues 25 through 29 and 32 through 36 and was well conserved in all analogs, except: [Abu^16,33]CTX, [Ser^20,35]CTX, [Abu^{2,5,16,19,20,28,33,35}]CTX, and [Ser^{2,5,16,19,20,28,33,35}]CTX. The Cys¹⁶-Cys³³ and Cys²⁰-Cys³⁵ Cys-Cys bonds appear to be required to maintain the ab-motif of CTX. Their selective substitution with Ser^16,33 however, may mitigate the destabilizing effect of Cys¹⁶-Cys³³ substitution by the formation of an inter residue H-bond from OgH of Ser¹⁶ to OgH of Ser³³ bridged by a water molecule. All peptides shared considerable sampled conformational space, which explains the retained receptor binding of the nonnative analogs.

Three-phase interactions (metal-slag-argon) in ladle stirring operations have strong effects on metal-slag mass transfer processes. Specifically, the thickness of the slag controls the fluid turbulence to an extent that once trespassing a critical thickness, increases of stirring strength have not further effects on the flow. To analyze these conditions, a physical model considering the three phases was built to study liquid turbulence in the proximities of the metal-slag interface. A velocity probe placed close to the interface permitted the continuous monitoring and statistical analyses of turbulence. The slag-eye opening was found to be strongly dependent on the stirring conditions, and the mixing times decreased with thin slag thicknesses. Slag entrainment was enhanced with thick slag layers, and high flow rates of the gas phase. A multiphase model was developed to simulate these results finding a good agreement between experimental and numerical results.

Information is the currency of life, but the origin of prebiotic information remains a mystery. We propose transitional pathways from the cosmic building blocks of life to the complex prebiotic organic chemistry that led to the origin of information systems. The prebiotic information system, specifically the genetic code, is segregated, linear, and digital and probably appeared during biogenesis four billion years ago. In the peptide/RNA world, lipid membranes randomly encapsulated amino acids, RNA, and protein molecules, drawn from the prebiotic soup, to initiate a molecular symbiosis inside the protocells. This endosymbiosis led to the hierarchical emergence of several requisite components of the translation machine: tRNAs, aaRS, mRNAs, and ribosomes. When assembled in the right order, the translation machine created biosynthetic polypeptides, a process that transferred information from mRNAs to proteins. This was the beginning of the prebiotic information age. The molecular attraction between tRNA and amino acids led to different stages of the translation machines and the genetic code. tRNA is an ancient molecule that designed and built mRNA for storing the information of its cognate amino acid. Each mRNA strand became the storage device for the genetic information that encoded the amino acid sequences in triplet nucleotides. As information appeared in the digital languages of the codon within mRNA, and the genetic code for protein synthesis evolved, the prebiotic chemistry then became more organized and directional. The origin of the genetic code is enigmatic; herein we propose an evolutionary explanation: the demand for a wide range of specific enzymes in the peptide/RNA world was the main selective pressure for the origin of information-directed protein synthesis. We review three main concepts on the origin and evolution of the genetic code: the stereochemical theory, the coevolution theory, and the adaptive theory. These three theories are compatible with our coevolution model of the translation machines and the genetic code. We suggest biosynthetic pathways as the origin of the specific translation machines which provided the framework for the origin of the genetic code. During translation, the genetic code developed in three stages coincident with the refinement of the translation machines: GNC code developed by the pre-tRNA/pre-aaRS /pre-mRNA machine, SNS code by the tRNA/aaRS/mRNA machine, and finally the universal genetic code by the tRNA/aaRS/mRNA/ribosome machine. Our hypothesis provides the logical and incremental steps for the origin of the programmed protein synthesis. In order to understand the prebiotic information system better, we converted letter codons into numerical codons in the Universal Genetic Code Table. We have developed a software called CATI (Codon-Amino Acid-Translator-Imitator) to translate randomly chosen numerical codons into corresponding amino acids and vice versa. This conversion has granted us insight into how the translation might have worked in the peptide/RNA world. There is great potential in the application of numerical codons to bioinformatics such as barcoding, DNA mining, or DNA fingerprinting. We constructed the likely biochemical pathways for the origin of translation and the genetic code using the Model-View-Controller (MVC) software framework, and the translation machinery step-by-step. Using AnyLogic software we were able to simulate and visualize the entire evolution of the translation machines and the genetic code. The results indicate that the emergence of the information age from the peptide/RNA world was a watershed event in the origin of life about four billion years ago.

Metal nanoparticle has been reported to have a high antimicrobial activity against fungi, bacteria, and yeasts. In this study, silver nanoparticles (AgNPs) were synthesized using a chemical reduction method, at 90 oC, and used as an antifungal coating in paper packaging, to control the growth of C. gloeosporioides in cut orchid flowers during shipping. AgNPs were characterized by UV-Vis spectroscopy and atomic force microscope (AFM). The results indicated that the shape of AgNPs was spherical and homogenous with an average size of 47 nm. Twenty and 50 particles per million (ppm) concentration of AgNPs, mixed with starch, were prepared as the coating solution. The paper coated with 50 ppm AgNPs exhibited a significant antifungal activity against C. gloeosporioides compared to 20 ppm AgNPs coating. The AgNPs coated paper had a better water resistance and mechanical properties compared to paper without coating. We observed a significant reduction in the number of anthers, of orchid inflorescences, infected by C. gloeosporioides, when stored in the coated boxes. The current study demonstrates that paper boxes coated with AgNPs are a potential solution to control the infection of C. gloeosporioides in the storage of cut orchid flowers.

Detection of formaldehyde is very important in terms of life protection, as it can cause serious injury to eyes, skin, mouth and gastrointestinal function if indirectly inhaled and hence researchers are putting effort in developing novel and sensitive device. In this work, we have fabricated an electro-chemical sensor in the form of a field effect transistor (FET) to detect formaldehyde over wide range (10 nM to 1 mM). For this, ZnO nanosheets (NS) were first synthesized by hydrothermal method with in-situ deposition on cleaned SiO₂ coated Si (100) substrate. The synthesized materials were characterized for morphology and purity and surface area (31.718 m²/g). The developed device was tested for formaldehyde detection at room temperature that resulted in a linear response with concentration (96%), sensitivity value of 0.27 mA/M/cm² and a low detection limit of 210 nM, and a high 0.93194 return.

2-(Adamantan-1-yl)-2H-isoindole-1-carbonitrile (1) has been identified as a neurobiological fluorescent ligand that may be used to develop receptor and enzyme binding affinity assays. Compound 1 was synthesised using an optimised microwave irradiation reaction and crystallised from ethanol. Crystallization occurred in the orthorhombic space group P212121 with unit cell parameters: a = 6.4487(12) Å, b = 13.648(3) Å, c = 16.571(3) Å, V = 1458(5) Å3, Z = 4. Density functional theory (DFT) (B3LYP/6-311++G (d,p)) calculations of 1 were carried out. Results showed that the optimised geometry is similar to the crystal structure parameters with a root-mean-squared deviation of 0.143 Å. Frontier molecular orbital energies and net atomic charges are discussed with a focus on potential biological interactions. Docking experiments within the active site of the neuronal nitric oxide synthase (nNOS) protein crystal structure were carried out and analysed. Important binding interactions between the DFT optimised structure and amino acids within the nNOS active site were identified that explain the strong NOS binding affinity reported. Fluorescent properties of 1 were studied using aprotic solvents of different polarities. Compound 1 showed the highest fluorescence intensity in polar solvents with excitation and emission values of 336 nm and 380 nm, respectively.

Two region asymmetric polymers PR2F and PR1F with three repeat units of A-D-A, π-D-A, and π-D-π along the polymer backbone were attained by polymerizing different fluorinated benzothiadiazole-thiophene units, FBT-T and 2FBT-T units (A–π), with benzodithiophene unit (D), respectively. Here, the new region asymmetric polymers were in contrast to the traditional polymers featuring a D–A or D–π–A–π backbone. Both the region asymmetric polymers showed a low lying of HOMO energy level in relation to that of the PC61BM acceptor and then obtained the high open-circuit voltage of ~1 V in both PR2F and PR1F devices. Bulk-heterojunction devices based on PR2F with difluorinated BT exhibited an appreciable power conversion efficiency (PCE) of 4.73% due to the relatively high and balanced charge carrier mobilities, while the mono-fluorinated BT polymer PR1F-based devices gave a lower PCE of 2.92%. These results indicate that the region asymmetric conjugated polymer is a promising class of materials for polymer solar cell applications, and it is significant to further understand the influence of polymer structure on optoelectronic properties.

The shape memory alloys belong to the smart materials thanks to their thermomechanical proprieties' reply to thermal or to mechanical loading. These materials can change shape, stiffness, displacement, natural frequency, and many mechanical characteristics in response to stress or to heat such as conduction, convection or radiation. However, heating by convection or conduction are the most useful and studied methods unlike radiation. Therefore, this paper aims to study the radiation effect on the shape memory alloy behavior

The fatty-acid profiles of five main commercial pistachio cultivars, including Ahmad-Aghaei, Akbari, Chrok, Kalle-Ghouchi and Ohadi, were determined by gas chromatography: palmitic (C16:0), palmitoleic (C16:1), stearic (C18:0), oleic (C18:1), linoleic (C18:2), linolenic (C18:3) arachidic (C20:0) and gondoic (C20:1) acid. Based on the oleic to linoleic acid (O/L) ratio, a quality index was determined for these five cultivars: Ohadi (2.40) < Ahmad-Aghaei (2.60) < Kale-Ghouchi (2.94) < Chrok (3.05) < Akbari (3.66). Principal component analysis (PCA) of the fatty-acid data yielded three significant PCs, which together account for 80.0% of the total variance in the data set. A linear discriminant analysis (LDA) model evaluated with cross validation correctly classified almost all samples: the average percent accuracy for the prediction set was 98.0%. The high predictive power for the prediction set shows the ability to indicate the cultivar of an unknown sample based on its fatty-acid chromatographic fingerprint.

A overview on application of CO2 in the ironmaking and steelmaking process is presented. Study on resource utilization of CO2 is significant for the reduction of CO2 emissions and the coping with global warming. The paper introduces the research progress of CO2 utilization in the sintering, Blast Furnace, Converter, secondary refining, Continuous Casting and smelting process of stainless steel in recent years in China. According to the foreign and domestic research and application status, the paper analyzes the feasibility and metallurgical effects of the CO2 utilization in the ferrous metallurgy process. The paper mainly introduces such new techniques as 1) flue gas circulating sintering, 2) blowing CO2 through Blast Furnace tuyere and CO2 as a pulverized coal carrier gas, 3) top and bottom blowing CO2 in the converter, 4) Ladle Furnace and Electric Arc Furnace bottom blowing CO2, 5) CO2 as Continuous Casting shielding gas, 6) CO2 for stainless steel smelting, and 7) CO2 circulation combustion. CO2 has a very wide application prospect in ferrous metallurgy process and the quantity of CO2 utilization is expected to be 100kg per ton of steel. It will effectively facilitate the progress of metallurgical technology and strongly promote the energy conservation of metallurgical industry.

The acylation of unsymmetrical N-benzylbispidinols in aromatic solvents without external base led to formation of supramolecular gels, which possess different thickness and stability depending on the substituents in para-positions of benzylic group and nature of acylating agent as well as on the nature of the solvent used. Structural features of the native gels as well as of their dried forms were studied by complementary techniques including FT IR- and ATR-spectroscopy, AFM, TEM, SEM, SAXS. Structures of the key crystalline compounds were established by X-ray diffraction. Analysis of obtained data allowed speculating on the crucial structural and condition factors that governed the gel formation. The most important factors were: (i) absence of base, either external or internal; (ii) presence of HCl; (iii) presence of carbonyl and hydroxyl groups to allow hydrogen bonding; (iv) presence of two (hetero)aromatic rings at both sides of the molecule. The hydrogen bonding involving amide carbonyl, hydroxyl at 9th position and, very probably, ammonium N-H+ and Cl- anion appear to be responsible for the formation of infinite molecular chains required for the first step of gel formation. Subsequent lateral cooperation of molecular chains into fibers occured, presumably, due to the aromatic pi-pi-stacking interactions. sc-CO2 drying of the gels gave rise to aerogels morphology different from that of air dried samples.

Synthesis of poly(o-phenylenediamine) (PoPD) and poly(o-phenylenediamine)-ZnO (PoPD-ZnO) nanocomposites on carbon steel by in-situ polymerization with HCl acid as doping acid Material coating. The composition and structure of PoPD-ZnO nanocomposites were characterized by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD) and scanning electron microscopy (SEM). The corrosion protection ability of polymer coatings in 3.5% NaCl was studied by potentiodynamic polarization curves and electrochemical impedance spectroscopy. It can be seen from the electrochemical corrosion experimental data that PoPD-WPU coating (PWC) and PoPD-ZnO-WPU coating (PZWC) can effectively improve the corrosion resistance of the carbon steel substrate, and the corrosion rate is reduced by 2-3 orders of magnitude compared with carbon steel. The conclusion demontrates that PoPD can effectively extend the service life of carbon steel substrates. In addition, it is advantageous to form a compact and low-defect coating when added nano-particle ZnO, which is advantageous for the POPD film to develop its good barrier property and corrosion resistance.

Seeds represent the major source of food protein, impacting on both human nutrition and animal feeding. Therefore, seed quality needs to be appropriately addressed in the context of viability and food safety. Indeed, long-term and inappropriate storage of seeds might result in enhancement of protein glycation, which might affect their quality and longevity. Glycation of seed proteins can be probed by exhaustive acid hydrolysis and quantification of the glycation adduct N^ɛ-(carboxymethyl)lysine (CML) by liquid chromatography-mass spectrometry (LC-MS). This approach, however, does not allow analysis of thermally and chemically labile glycation adducts, like glyoxal-, methylglyoxal- and 3-deoxyglucosone-derived hydroimidazolones. Although enzymatic hydrolysis might be a good solution in this context, it requires aqueous conditions, which cannot ensure reconstitution of seed protein isolates. Because of this, the complete profiles of seed AGEs are not characterized so far. Therefore, here we propose the approach, giving access to quantitative solubilization of seed proteins in presence of sodium dodecyl sulfate (SDS) and their quantitative enzymatic hydrolysis prior to removal of SDS by reversed phase solid phase extraction (RP-SPE). Using MG-H1 as a case example, we demonstrate the applicability of this method for reliable and sensitive LC-MS-based quantification of chemically labile AGEs and its compatibility with bioassays.

Here, we report on ZnO nanoparticles (NPs) generated by nanosecond pulsed laser (Nd:YAG, 1064 nm) through ablation of metallic Zn target in water and air and their comparative analysis as potential nanomaterials for biomedical applications. The prepared nanomaterials were carefully characterized in terms of their structure, composition, morphology and defects. It was found that in addition to the main wurtzite ZnO phase, which is conventionally prepared and reported by others, the sample laser-generated in air also contained some amount of monoclinic zinc hydroxynitrate. Both nanomaterials were then used to modify model wound dressings based on biodegradable poly-L-lactic acid. The as-prepared model dressings were tested as biomedical materials with bactericidal properties towards S. aureus and E. coli strains. The advantages of the NPs prepared in air over their counterparts generated in water found in this work are discussed.

Functional ZnO nanostructured surfaces are important in a wide range of applications. Here we report facile fabrication of ZnO surface structures at near room temperature with morphology resembling that of sea urchins, with densely packed, μm-long, tapered nanoneedles radiating from the urchin centre. The ZnO urchin structures were successfully formed on several different substrates with high surface density and coverage, including silicon (Si), glass, polydimethylsiloxane (PDMS), and copper (Cu) sheets, as well as Si seeded with ZnO nanocrystals. Time-resolved SEM revealed growth kinetics of the ZnO nanostructures on Si, capturing the emergence of “infant” urchins at the early growth stage and subsequent progressive increase in the urchin nanoneedle length and density, whilst the spiky nanoneedle morphology was retained throughout the growth. ε-Zn(OH)₂ orthorhombic crystals were also observed alongside the urchins. The crystal structures of the nanostructures at different growth time were confirmed by synchrotron X-ray diffraction measurements. On seeded Si substrates, a two-stage growth mechanism was identified, with a primary growth step of vertically aligned ZnO nanoneedle arrays preceding the secondary growth of the urchins atop the nanoneedle array. The antibacterial, anti-reflective, and wetting functionality of the ZnO urchins—with spiky nanoneedles and at high surface density—on Si substrates was demonstrated. First, bacteria colonisation was found to be suppressed on the surface after 24 h incubation in Gram-negative E. coli culture, in contrast to control substrates (bare Si and Si sputtered with 20 nm ZnO thin film). Secondly, the ZnO urchin surface, exhibiting superhydrophilic property with a water contact angle ~0°, could be rendered superhydrophobic with a simple silanization step, characterised by a water static contact angle θ of 159° ± 1.4° and contact angle hysteresis ∆θ < 7°. The dynamic superhydrophobicity of the surface was demonstrated by bouncing-off of a falling 10 μL water droplet, with a contact time of 15.3 milliseconds (ms), captured using a high-speed camera. Thirdly, it was shown that the presence of dense spiky ZnO nanoneedles and urchins on the seeded Si substrate exhibited a reflectance R < 1% over the wavelength range λ = 200–800 nm. The ZnO urchins with unique morphology via a facile fabrication route at room temperature, readily implementable on different substrates, may be further exploited for multifunctional surfaces and product formulations.

There is an urgent demand worldwide for the development of highly selective adsorbents and sensors of heavy metal ions and other organic pollutants. Within these environmental and public health frameworks, we are combining the salient features of clays and chelatant polymers to design selective metal ion adsorbents. Towards this end, the ion imprinting approach has been used to develop a novel nanohybrid material for the selective separation of Cu2+ ions in aqueous solution. The Cu2+-imprinted polymer/ montmorillonite nanocomposite (IIP/Mt) and non-imprinted polymer/montmorillonite nanocomposite (NIP/Mt) were prepared by radical photopolymerization process in the visible light. Ion imprinting was indeed important as the recognition of copper ions by IIP/Mt was significantly superior to that of NIP/Mt that is the nanocomposite synthesized in the same way but in the absence of Cu2+ ions. The adsorption process as batch study was investigated under the experimental condition affecting same parameters such as contact time, concentration of ions metals and pH. The adsorption capacity of Cu2+ ions is maximized at pH 5. Removal of Cu2+ ion achieved equilibrium within 15 minutes; the results obtained were found to be fitted by the pseudo-second order kinetics model. The equilibrium process was well described by the Langmuir isothermal model and the maximum adsorption capacity was found to be 23.6 mg/g.

Additive manufacturing (AM) offers customization of microstructure and mechanical properties of fabricated components according to the material selected, and process parameters applied. Selective laser melting (SLM) is the commonly used technique for processing high strength aluminum alloys. Selection of SLM process parameters could control the microstructure of parts and their mechanical properties. However, the process parameters limit and defects obtained inside the as-built parts present obstacles to customized part production. This study investigates the influence of SLM process parameters on the quality of as-built Al6061 and AlSi10Mg parts according to the mutual connection between the microstructure characteristics and mechanical properties. The microstructure of both materials was characterized for different parts processed over a wide range of SLM process parameters. The optimized SLM parameters were investigated to eliminate the internal microstructure defects. The behaviour of mechanical properties of parts was presented through regression models generated from the design of experiment (DOE) analysis for the results of hardness, ultimate tensile strength, and yield strength. A comparison between the results obtained and that reported in the literature is presented to illustrate the influence of process parameters, build environment, and powder characteristics on the quality of parts produced. The results obtained from this study could help to customize the part’s quality by satisfying their design requirements in addition to reducing the as-built defects which in turn reduce the amount of the post-processing needed.

We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a signal on the energy axis and apply a matched filter on that axis. On the example of a nerve agent molecule, we show that this allows detecting a molecule by its vibrational spectrum even when the recorded spectrum is completely buried in noise, when conventional spectroscopic detection is impossible. Detection is predicted to be possible with signal-to-noise ratios in recorded spectra as low as 0.1. We study the importance of spectral range used for detection as well as of the quality of the computed spectrum used to program the filter, specifically, the role of anharmonicity, of the exchange correlation functional, and of the basis set. The use of the full spectral range rather than of a narrow spectral window with key vibrations is shown to be advantageous, as well as accounting for anharmonicity.

Two isotropic pitches were prepared by air blowing and nitrogen distillation method using ethylene tar (ET) as a raw material. And correspondent carbon fibers were obtained through conventional melt spinning, stabilization and carbonization. The structures and properties of resultant pitches and fibers were characterized and their differences were discussed in this work. The results showed that introduction of the oxygen by air blowing method could quickly increase the yield and softening point of pitch. Moreover, the air blown pitch (ABP) composed of linear methylene chains of aromatic molecules while the nitrogen distilled pitch (NDP) mainly contained polycondensed aromatic rings, which was due to the oxygen containing functional groups existed in ABP could impede order stack of pitch molecules and form methylene bridge structure, instead of aromatic condensed structure like NDP. Meanwhile, the spinnability of ABP was not decreased even containing 2.31 wt% oxygen. In contrast, ABP had narrower molecular weight distribution, which contributed to better stabilization properties and higher tensile strength of carbon fiber. The tensile strength of carbon fibers from ABP was reached to 860 MPa with fiber diameter of about 10 μm, which was higher than that of NDP-derived carbon fibers of 640 MPa.

Dynamic mechanical analysis (DMA) is a versatile technique that complements the information given by the more traditional thermal analysis techniques such as differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and thermal mechanical analysis (TMA). Dynamic constants such as storage modulus, loss modulus, and loss factor are temperature dependent and provide information about interfacial bonding between reinforced fibre and polymer matrix of composite material. To study the above mentioned properties at the glass transition region, for unidirectional fibrous composites reinforced with continuous fibers a reliable model was applied. In particular, the composite material was considered as composed of three phases with the intermediate phase between matrix and fibres, the interphase, to have variable properties depending on those of main phases and the mode of preparation of the overall material. The glass transition temperature is defined as the point at which the specific volume versus temperature curve changes abruptly slope marking the region between rubbery polymer and glassy polymer nature. Hence, the behaviour of unidirectional fibrous composites was investigated at this region. Examination of the glass transition temperature, which constitutes an upper limit for the structurally important glassy region through the loss factor, was performed by its consideration as a combination of glass transition temperature of matrix and interphase.

Duplex Stainless Steels (DSS) and Superduplex Stainless Steels (SDSS) are an important class of stainless steels because they combine the benefits of austenite and ferrite phases, resulting in steels with better mechanical properties and higher corrosion resistance. Due to these characteristics are widely employed in various industries. However, the appearance of deleterious phases in their microstructure impairs the properties of DSS and SDSS. Among the deleterious phases, the main one is the sigma phase (σ), which can be nucleated when the steel is exposed to the temperature range between 650 °C and 900 °C, reducing its toughness and resistance to corrosion. In a previous work, Fonseca and collaborators used two descriptors of the microstructural path to analyze the formation of sigma phase (σ), SV, interfacial area per unit volume between sigma phase and austenite, and <λ>, mean chord length of sigma, both in function of the VV, volume fraction of sigma, known in the literature as microstructural partial path (MP). In this work, the contiguity ratio is applied for the first time to describe the microstructural path in the study of sigma phase precipitation in SDSS. The contiguity ratio showed that the distribution of the ferrite/sigma boundaries is homogeneous. Thus, it is reasonable to infer that one has a uniform distribution of sigma phase nuclei within the ferrite. About the kinetics of sigma phase formation, the DSS can be described by the classical JMAK equation, whereas for the SDSS, the kinetics tends to follow the Cahn model for grain edge nucleation. Finally, we present the 3D reconstruction of the sigma phase in SDSS. The results demonstrate that the sigma phase nucleates at the edges of the ferrite/austenite interfaces. Moreover, the sigma phase grows consuming the ferrite, but it is not fully interconnected.

In this work, an enzymatic sensor, based on a bionanocomposite film consisting of a polyelectrolyte complex (PEC) [Chitosan/kappa-carrageenan] doped with gold nanoparticles (AuNPs) encapsulating glucose oxidase (GOD) deposited on a gold electrode (Au) for glucose sensing, is described. Using the electrocatalytic synergy of AuNPs and GOD as a model of enzyme, the variation of the current (µA) as a function of the log of the glucose concentration (log [glucose]), shows 3 times higher sensitivity for the modified electrode (283.9) compared to that of the PEC/GOD modified electrode (93.7), with a detection limit of about 5 µM and a linearity range between 10µM and 7mM. The response of the PEC/AuNPs/GOD based biosensor also presents good reproducibility, stability and negligible interfering effects from ascorbic acid, uric acid, urea and creatinine. The applicability of the PEC/AuNPs/GOD based biosensor was tested in glucose-spiked saliva samples and acceptable recovery rates were obtained.

In this study, a parameter of volume stability was proposed for the first time to design polymorph zirconia ceramics used for special components. A series of heterogeneous polymorph zirconia ceramics with various amounts of monoclinic (M) phase were fabricated by two-step sintering. Samples with about 27%, 31%, and 51% M phase content were selected to study the properties. The thermal shock durability was found to be associated with thermal expansion behavior and noncritical micro cracks, which both based on M phase initial content. In good agreement with experimental results, the correlation of normalized K versus M phase initial content was established. It could provide a repeatable reference to prepare special zirconia components without loss of density.

The phase composition design principle is introduced to obtain balanced properties of ionic conductivity and thermo-tolerant for zirconia solid electrolytes used in solid oxide fuel cells (SOFCs). The zirconia ceramic solid electrolytes are fabricated by two-step free sintering. With increasing Y/Mg ionic ratio from 1.78:1 to 1.88:1, the content of monoclinic phase fluctuates little (±3%). The ionic conductivity, including the total electrical resistance; grain electrical resistance and grain boundary electrical resistance at 1223K, are all gradually declining with the increasing of Y/Mg ionic ratio. Furthermore, the enrichment of Mg ion in grain boundary acts as a disincentive to grain boundary ionic conductivity. In addition, the maximum total equivalent conductivity at 1223K in this study reaches to 0.143 Scm-1 which can compare with that of certain YSZ. It will be beneficial to SOFCs application profited from increasing ionic conductivity of ceramic solid electrolytes.

Abstract: This work for the first time investigated the densification of multi-doping zirconia ceramic body with organic coating powders for solid electrolyte of solid oxide fuel cells via online imaging technology. The densification results show the initial stage plays a key role in the sintering. It can be found the covered organic PVA (polyvinyl acetate) supplies a potential kinetics to the initial densification during sintering. As a result, a kinetic function of densification in the initial stage was suggested. Furthermore, a novel sintering model with six sub-stages is developed for polycrystalline zirconia ceramics. The findings would be a valuable reference for predicting final temperature of sintering, the equivalent strain during the sintering process, as well as optimizing the densification behavior.

Partially stabilized zirconia (PSZ) is a promising material with superior combination properties in a wide range of industries. In this study, the effect of grain size on the mechanical properties such as hardness, bending strength and fracture toughness (named as ‘indentation toughness’ in this study) was investigated. The multi-doped zirconia ceramics were prepared by powder processing and pressure-less sintered following four sintering schedules. The measured mechanical properties results show that the polymorph structure sintered at a higher temperature has a lower bending strength and hardness. But 300% more indentation toughness (30.54 Kg/mm) of samples sintered at 1600 °C +1150 °C relative to others was estimated due to the grain size effect by our suggested equation. By contrast, the fracture toughness was calculated with an existing method. The results showed that similar trends were obtained. It appeared to be a novel method for evaluating the toughness of partially stabilized zirconia ceramics with micron grains based on the size effect.

Polymers in highly confined geometries can display complex morphologies including ordered phases. A basic component of a theoretical analysis of their phase behavior in confined geometries is the knowledge of the number of possible single-chain conformations compatible with the geometrical restrictions and the established crystalline morphology. While the statistical properties of unrestricted self-avoiding random walks (SAWs) both on and off-lattice are very well known, the same is not true for SAWs in confined geometries. The purpose of this contribution is a) to enumerate the number of SAWs on the simple cubic (SC) and face-centered cubic (FCC) lattices under confinement for moderate SAW lengths, and b) to obtain an approximate expression for their behavior as a function of chain length, type of lattice, and degree of confinement. This information is an essential requirement for the understanding and prediction of entropy-driven phase transitions of model polymer chains under confinement. In addition, a simple geometric argument is presented that explains, to first order, the dependence of the number of restricted SAWs on the type of SAW origin.

We quantitatively investigated the statistical behaviors of semiflexible polymer chains, which are simultaneously subjected to force stretching and rectangular tube confinement. Based on the wormlike chain model and Odijk deflection theory, we derived a new deflection length, by which new compact formulas are obtained for the confinement free energy and force-confinement-extension relation. These newly derived formulas have been justified by numerical solutions of an eigenvalue problem associated with the Fokker-Planck governing equation and extensive Brownian dynamics simulations based on the so-called Generalized Bead-Rod (GBR) model. We found that, comparing to the classical deflection theory, these new formulas are valid for a much extended range of the confinement-size /persistence-length ratio, and have no adjustable fitting parameters for sufficient long semiflexible chains in the whole deflection regime.

The aim of this work is to assess the influence of Friction Stir Welding (FSW), process parameters, optimized tool traveling speed, and corrosion resistance of the 0.95 Mg-Al-alloy and pure copper weldment. Samples of aluminum-copper with and without deformation were characterized to investigate the metallurgical effects created during the welding deformation process. Effect of process parameters on microstructure and corrosion rate have been investigated for all the samples. All the electrochemical and polarization tests were done in 3.5 wt.% NaCl solution. Scanning Kelvin Probe (SKP) was done to detect the localized corrosion on the surface. Optical micrography observation indicated that the primary α-Al phase, which was formed during solidification can effectively limit the growth of Cu₉Al₄ phase. Finer acicular α-Al precipitates were observed in CuAl matrix during joining process that tends to coarser with the increase in tools travel speed. The electrochemical and polarization results showed that among all the tool travelling speed the specimen joined at tool travelling speed of 40 mm/min shows the best non-corrosive property.

The present study was designed to investigate the bioactive compound in Rumextunetanus extracts (polygonaceae), a plant growing in GarâaSejnane region (NW-Tunisia). Hydro-methanol extracts of flowers and stems of Rumextunetanus were analyzed by RP-UHPLC-ESI-QTOF-MS in the negative mode to identify the maximum of bioactive compounds. Applied the aforementioned method, a total of 60 bioactive compounds were characterized for the first time in Rumextunetanus between them, 18 photochemical were firstly identified in the Polygonaceae family in negative ionization mode. Quantification of the identified compounds revealed that quercetin-3-O-glucuronide and (-)-epicatechingallate were the most abundant phenolic compounds in flowers and stems, respectively. Moreover, positive correlations were found between the antioxidant activity measured by DPPH and FRAP assays with the total phenolic compounds (r = 0.98; r = 0.99, respectively) and the abundance of some phenolic subfamilies such as hydroxycinnamic acids, hydroxybenzoic acids, flavonols and flavones with r > 0.86. The compounds displaying significant (P < 0.01) and good correlations with the antioxidant activity (r > 0.93) were hydroxybenzoic acid, rutin, quercetin-3-O-glucuronide, quercetin-3-O-glucoside, quercetin and luteolin-7-O-rutinoside. In addition, the flowers and stems of Rumex tunetanus showed different bioactive compound profiles and significant antioxidant properties of extracts. These results highlight the potential of the RP-UHPLC-ESI-QTOF-MS and MS/MS system to identify untargeted metabolic profiling of Rumex tunetanus. Overall, these results contribute to the clear explanation of the past and current usage of genus Rumex in folk medicine. Future investigations are necessary to develop purified antioxidant extracts, with the application of more selective extraction techniques.

Nowadays, the fingerprinting methodologies of olive oils are dominated. They consider the entire analytical signal, which is acquired and recorded by the analytical instrument, directly from olive oil or isoleted fraction, i,e chromatogram. The shape and intensity of the recorded signal the instrumental fingerprint from the whole olive oil adulteration. Therefore, the methodolygy is based on the chemical composition (Fatty acids and Triglycerides compositions). However, Fatty acids composition as an indicator of purity suggests that linolenic acid content could be used as a parameter for the detection of extra virgin olive oil fraud with 5% of soybean oil. The adulteration could also be detected by the increase of the trans-fatty acid contents with 3% of soybean oil, 2% of corn oil and 4% of sunflower oil. The use of the ∆ECN42 proved to be effective in the Chemlali extra-virgin olive oil adulteration even at low levels: 1% of sunflower oil, 3% of soybean oil and 3% of corn oil. Therefore, compared to classical methods PCA and new approach of using LDA application could represent an alternative and innovative tool for faster and cheaper evaluation of extra-virgin olive oil adulteration.

A series of Cu(II)-thiocyanato complexes derived from sterically hindered N-donors diamines were synthesized and characterized: catena-[Cu(Me₃en)(μ-NCS)(NCS)] (1), catena-[Cu(NEt₂Meen)(μ-NCS)(NCS)] (2), catena-[Cu(N,N,2,2-Me₄pn)(μ-NCS)(NCS)] (3), the dimeric: [Cu₂(N,N′-isp₂en)₂(μ-NCS)₂(NCS)₂] (4) and the monomeric complex [Cu(N,N′-t-Bu₂en)(NCS)₂] (5), where Me₃en = N,N,N′-Trimethylethylenediamine, NEt₂Meen = N,N-diethyl-N′-methylethylenediamine, N,N,2,2-Me₄pn = N,N,2,2-tetramethylpropylenediamine, N,N′-isp₂en = N,N′-diisopropylethylenediamine and N,N′-t-Bu₂en = N,N′-di(tert-butyl)ethylenediamine. The complexes were characterized by elemental microanalyse, IR and UV-Vis spectroscopy and single crystal X-ray crystallography. Density Functional Theory was used to evaluate the role of steric effects in compounds 4 and 5 and how this may affect the adaption of a specific geometry, NCS-bonding mode and the dimensionality of the resulting complex.

A series of defective ZSM-5 zeolites (~300 nm, SiO₂/Al₂O₃ ratio of 55, 100, 400 and 950) were intentionally prepared and systematically studied by XRD, SEM, ²⁹Si MAS NMR, argon physisorption, NH₃-TPD and FT-IR technologies. The nature, the amount and the accessibility of the acid sites of defective ZSM-5 zeolites are greatly different from reported ZSM-5 zeolites with perfect crystal structure. The co-existed strong Brønsted acid sites (Si(OH)Al) and weak Brønsted acid sites (hydroxyl nests) over defective ZSM-5 zeolites might lead to unique catalytic function. Zn(C₂H₅)₂ was grafted onto defective ZSM-5 zeolites through chemical liquid deposition (CLD) method. Interestingly, FT-IR spectroscopy studies find that Zn(C₂H₅)₂ was preferentially grafted on the hydroxyl nests with weak acidity rather than the Si(OH)Al groups with strong acidity over different defective ZSM-5 zeolites. Particularly, home-built operando dual beam FTIR-MS was applied to study the catalytic performance of Zn species locating at different sites of defective ZSM-5 zeolites under n-hexane transformation. Results show that Zn species grafted over hydroxyl nests obtain better dehydrogenation performance than Zn species over framework aluminum. This study provides guidance for the rational design of highly efficient alkane dehydrogenative aromatization catalysts.

Electrically conductive polymer composites are in high demand for modern technologies, however, the intrinsic brittleness of conducting conjugated polymers and the moderate electrical conductivity of engineering polymer/carbon composites have highly constrained their applications. In this work, super high electrical conductive polymer composites were produced by a novel hot embossing design. The polydimethylsiloxane (PDMS) composites containing short carbon fiber (SCF) exhibited an electrical percolation threshold at 0.45 wt%, and reached a saturated electrical conductivity of 49 S/m at 8 wt% of SCF. When reduced the sample thickness from 1.0 mm to 0.1 mm by the hot embossing process, a compression-induced percolation threshold occurred at 0.3 wt%, while the electrical conductivity was further enhanced to 378 S/m at 8 wt% SCF. Furthermore, the additional of a second nanofiller of 1 wt%, such as carbon nanotube or conducting carbon black further increased the electrical conductivity of the PDMS/SCF (8 wt%) composites to 909 S/m and 657 S/m, respectively. The synergy of the densified conducting filler network by the mechanical compression and the hierarchical micro-/nanoscale filler approach has realize super high electrical conductive yet mechanical flexible polymer composites for modern flexible electronics applications.

An investigation was made to determine the effects of tungsten surface coating on the coefficient of friction of sliding contact between lubricated steel surfaces. The four-ball test was modified, using a tungsten carbide ball bearing in the spindle to cause sliding contact onto three hard steel ball bearings coated with tungsten disulfide lamellar dry lubricant coating, with a coating of grease lubrication applied to the ball bearings. The coatings, loads, speed, and grease level was varied to best understand the impact of different conditions to the friction coefficient.

The tsscds method, recently developed in our group, discovers chemical reaction mechanisms with minimal human intervention. It employs accelerated molecular dynamics, spectral graph theory, statistical rate theory and stochastic simulations to uncover chemical reaction paths and to solve the kinetics at the experimental conditions. In the present review, its application to solve mechanistic/kinetics problems in different research areas will be presented. Examples will be given of reactions involved in photodissociation dynamics, mass spectrometry, combustion chemistry and organometallic catalysis. Some planned improvements will also be described.

Compound databases of natural products have a major impact on drug discovery projects and other areas of research. The number of databases in the public domain with compounds from natural origin is increasing. Several countries have initiatives in place to construct and maintain compound databases that are representative of their diversity. Examples are Brazil, France, Panama and recently Vietnam. Herein, we discuss the first version of BIOFACQUIM, a novel compound database with natural products isolated and characterized in Mexico. We discuss its construction, curation, and a complete chemoinformatic characterization of the content and coverage in chemical space. It is reported the profile of physicochemical properties, scaffold content, and diversity, as well as structural diversity based on molecular fingerprints. BIOFACQUIM is freely available.

An array of Ag nanowires has been prepared from a facile, templated approach on Cu(BTC) (1,3,5-benzenetricarboxylic acid) metal organic framework (MOF) micropillars. The Ag-deposited scaffolding material may be used to prepare electronic or optoelectronic devices for various applications.

We describe a selective and sensitive fluorescence platform for the detection of trinitrophenol (TNP) based on competitive host–guest recognition between pyridine-functionalized pillar[6]arene (PCP6) and probe (acridine orange, AO) that used PCP6-functionalized reduced graphene (PCP6-rGO) as the receptor. TNP is an electron-deficient and negative molecule which is captured by PCP6 via electrostatic interactions and π-π interactions. Therefore, a selective and sensitive fluorescence sensor for TNP detection is developed. It has a low detection limit of 0.0035 μM (S/N=3) and a wider linear response of 0.01−5.0 and 5.0−125.0 for TNP. The sensing platform is also used to test TNP in two water and soil samples with satisfying results. This suggests that this approach has potential applications for the determination of TNP.

Water soluble polymers have gained an increasing interest in enhanced oil recovery (EOR) processes, especially as polymer flooding. Despite the fact that the flow of polymer in porous medium has been a research subject for many decades with numerous publications, there are still some research areas that need progress. The prediction of polymer injectivity remains elusive. Polymers with similar shear viscosity might have different in-situ rheological behaviors and may be exposed to different extent of mechanical degradation. Hence, determining polymer in-situ rheological behavior is of great significance for defining its utility. In this study, an investigation of rheological properties and mechanical degradation of different HPAM (partially hydrolyzed polyacrylamide) polymers was performed using Bentheimer sandstone outcrop cores. Results show that, HPAM in-situ rheology is different from bulk rheology measured in rheometer. Specifically, shear thickening behavior occurs at high rates, and near-Newtonian behavior is measured at low rates in porous media. This deviates strongly from measurements in the rheometer. Polymer molecular weight and concentration influence its viscoelasticity and subsequently its flow characteristics in porous media. Exposure to mechanical degradation by flow at high rate through porous media leads to significant reduction in shear thickening and thereby improved injectivity. More importantly, the degraded polymer maintained in-situ viscosity at low flow rates indicating that improved injectivity can be achieved without compromising viscosity at reservoir flow rates. This is explained by reduction in viscoelasticity. Mechanical degradation also leads to reduced residual resistance factor (RRF), especially for high polymer concentrations. For some of the polymer injections, successive degradation (increased degradation with transport length in porous media) was observed. The results presented here may be used to optimize polymer injectivity.

Air quality has been a major concern throughout the world, Nigeria inclusive. The monitoring of air quality involves indoor and outdoor air quality. In this study, our concern was on indoor air quality. The aim of this study was to assess the air quality of residential homes (17), classrooms (3), hospitals (2), offices (5), Shops (2), and laboratories (5) in Akure, Nigeria in terms of formaldehyde (HCHO), total volatile organic compound (TVOC), Particulate matter (PM_1.0; PM_2.5, and PM₁₀). A Multifunction Air Detector was used for the assessment using the manufacturers’ procedures and the locations were identified using a Mini GPS. The results revealed as follows: HCHO (0.001-0.030 mg/m³), TVOC (0.003-362 mg/m³), PM_1.0 (004-014 µg/m³), PM_2.5 (006-020 µg/m³), and PM₁₀ (006-022 µg/m³). The results obtained were below the 24 h pollution recommended standards (0.1 mg/m³- HCHO; TVOC; 10-20 μ/m³ PM) of EPA and WHO. Statistically, there were correlations within the pollutants and weather. The Indoor air quality (IAQ) depicted the areas as ‘good,’ and toxicity potential (TP) were below unity. Although the locations looked safe, it is recommended that constant monitoring of the indoors should be ensured and proper ventilation should be provided.

This paper reports a rational design of temperature-responsive nanofiber meshes with shape-memory effect. The meshes were fabricated by electrospinning a poly(ε-caprolactone) (PCL)-based polyurethane with different contents of soft and hard segments. The effects of PCL diol/hexamethylene diisocyanate (HDI)/1,4-butanediol (BD) molar ratio in terms of the contents of soft and hard segments on the shape-memory properties were investigated. Although the mechanical property improved with increasing hard segment ratio, optimal shape-memory properties were obtained with a PCL/HDI/BD molar ratio of 1:4:3. At a microscopic level, the original nanofibrous structure was easily deformed into a temporary shape, and recovered its original structure when the sample was reheated. A higher recovery rate (>89%) was achieved even when the mesh was deformed up to 400%. Finally, the nanofiber meshes were used to control the alignment of human mesenchymal stem cells (hMSCs). The hMSCs aligned well along the fiber orientation. The proposed nanofibrous meshes with the shape-memory effect have the potential to serve as in vitro platforms for the investigation of cell functions as well as implantable scaffolds for wound-healing applications.

Ce³⁺ and Dy³⁺ ions doped Ca₂Al₂SiO₇ (CAS) phosphors were prepared by the solid-state reaction at 12800C for 1h. X-ray diffraction patterns confirmed a tetragonal crystalline structure. The luminescent spectra of CAS: Ce³⁺, Dy³⁺ phosphors consist a board band with peaking at 420 nm corresponding to the luminescence of Ce³⁺ ions and narrow lines of Dy³⁺ ions. The energy transfer from Ce³⁺ ion to Dy³⁺ ion is presented and discussed

In this work we discuss the insights from activity landscape, docking and molecular dynamics towards the understanding of the structure-activity relationships of dual inhibitors of major epigenetic targets: lysine metiltransferase (G9a) and DNA metiltranferase 1 (DNMT1). The study was based on a novel data set of 50 published compounds with reported experimental activity for both targets. The activity landscape analysis revealed the presence of activity cliffs, e.g., pairs of compounds with high structure similarity but large activity difference. Activity cliffs were further rationalized at the molecular level by means of molecular docking and dynamics simulations that led to the identification of interactions with key residues involved in the dual activity or selectivity with the epigenetic targets.

A simple procedure to obtain 1,5-disubstituted 1,2,3-triazoles, using the catalytic system erbium(III) trifluoromethanesulfonate, 1-methyl pyridinium trifluoromethanesulfonate and water is described. The reaction proceeds through an eliminative azide–olefin cycloaddition (EAOC) offering a highly regioselective approach and good yields (81–94%). The advantages of this method include simple operations of work-up and the ability of the catalytic system to be re-used five times without an evident loss in yield.

This study aimed to investigate the airborne release of N-nitrosodimethylamine (NDMA) as a result of the dry heat cooking of some meats using charcoal grilling and pan broiling methods. Three types of meat, beef sirloin, pork belly, and duck, were chosen and cooked in a temporary building using the above methods. Air samples were collected in Thermosorb-N cartridges, which were qualitatively and quantitatively analyzed for NDMA using ultra-high performance liquid chromatography–mass spectrometry and high-performance liquid chromatography–fluorescence detection, respectively. Overall, the charcoal grilling method showed higher average NDMA concentrations than the pan broiling method for all types of meat. The highest average concentration was observed for charcoal-grilled beef sirloin (410 ng/m3) followed by pork belly, suggesting that meat protein content and cooking duration are important determinants of NDMA formation. Cancer risk assessment showed that the charcoal grilling of such meats can pose an additional cancer risk for restaurant customers.

We discuss further details on the concepts of “drug-likeness”, “lead-likeness”, and “natural product-likeness”. The discussion will first focus on natural products as drugs, then a discussion of previous studies in which the complexities of the scaffolds and chemical space of naturally occurring compounds have been compared with synthetic, semi-synthetic compounds and FDA-approved drugs. This is followed by guiding principles for designing “drug-like” natural product libraries for lead compound discovery purposes. We end up by presenting a tool for measuring “natural product-likeness” of compounds and a brief presentation of machine learning approaches and a binary quantitative structure-activity relationship (QSAR) for classifying drugs from non-drugs and natural compounds from non-natural ones, respectively.