The processing conditions during solvent-based fabrication of thin film organic electronics significantly determine the ensuing microstructure. The microstructure, in turn, is one of the key determinants of device performance. In recent years, one of the foci in organic electronics has been to identify processing conditions for enhanced performance. This has traditionally involved either trial-and-error exploration, or a parametric sweep of a large space of processing conditions, both of which are time and resource intensive. This is especially the case when the process → structure and structure → property simulators are computationally expensive to evaluate.
•Synthesis of uniform ZnO nanoparticles via Microwave irradiation method.•ZnO nanoparticles produced in absence of surfactants and without calcination or annealing.•Microwave assisted hydrothermal synthesis of Layered Basic Zinc Acetate (LBZA) and in situ conversion to ZnO.•Study of antibacterial activity of ZnO in absence and presence of light.•Excellent antibacterial activity of ZnO towards a wide range of Gram-positive and Gram-negative bacteria.
Two newly substituted 8-Hydroxyquinoline derivatives, namely 5-((2-(4-bromophenyl)-5, 6-dimethyl-1H-benzimidazol-1-yl) methyl) quinolin-8-ol (BQM) and 5-((2-(4-bromophenyl)-1H-benzimidazol-1-yl) methyl) quinolin-8-ol (BQ) were synthesized and identified by elemental analysis, IR, 1H NMR and 13C NMR spectroscopy. The corrosion inhibition of BQM and BQ in molar hydrochloric acid for mild steel was evaluated using weight loss and electrochemical techniques. It is found also that the inhibition efficiency of these compounds slight decreases with temperature. Both inhibitors adsorption onto the steel surface was found to follow the Langmuir model. Additionally, DFT calculations and Molecular Dynamic simulations (MD) help to gain like wiser insight about corrosion fact.
Hopcalite (CuMnOx) is a highly efficient catalyst for low temperature oxidation of Carbon monoxide (CO). As synthesized by Co-precipitation method, it shows the high activity for CO oxidation. The coordination between CuO and MnOx in CuMnOx catalyst improves the catalytic activity for CO oxidation. In this research work, we investigate the individual catalytic activity of CuO and MnOx and compare with the multiphase CuMnOx catalyst. The performance of multiphase catalysts CuO and MnO2 were numerous times higher as compared to single phase CuMnOx. The activity order of catalysts for CO oxidation was as follows: CuMnOx> MnOx > CuOx. The success of CuMnOx catalyst has prompted a great deal of research work into each component and nature of active sites. In CuMnOx catalyst, the MnOx acts as an oxygen donor and CuO acts as an oxygen acceptor. The presence of MnOx is possible to assist in the reduction of CuO, due to the coordination between CuO and MnOx. The calcination strategies of precursors highly affect the physicochemical and catalytic properties of the catalysts for CO oxidation. The reactive calcination (RC) conditions (4.5% CO in air) for prepared catalysts showed the best activity result for CO oxidation, as compared to the traditional method of calcination.
In this research effect of tin on pure magnesium based on the various mechanical, electrical and thermal properties were investigated and analysed based on certain effective mathematical models already established. The models exploited in this work involve Voigt, Reuss method from Rule of Mixture, Paul method, Maxwell method and P.G. Klemens method. The tensile strength and density values were found increasing with respect to the increment in the alloying percentage of tin while the yield strength decreased. However, any of the developed models was found not to be efficient to provide the values for electrical conductivity during validation.
•Synthesis of three Indanone derivatives and their first application in corrosion inhibition.•The results of gravimetric and electrochemical measurements and surface analysis are reported.•Detailed study of effect of temperature using potentiodynamic polarization.•The inhibitors obey the Langmuir adsorption isotherm and exhibit chemical adsorption.•Detailed computational study using DFT and Fukui index analysis is performed.
In this study, the optical band gap of β-(AlxGa1-x)2O3 versus the Al composition x is predicted using principal component regression and a Gaussian stochastic process. Properties were sourced from other mature Al-alloyed compound semiconductors to form a band gap model. It is found that the electronic band gap, the thermal conductivity, and the Al composition have the greatest influences on the optical band gap. A final relation is generated from a hybrid informatics approach combining information gained from multiple models. The optical band gap of β-(AlxGa1-x)2O3 versus the Al composition is predicted and agrees well with measured optical band gap.
The Integrated Computational Materials Engineering (ICME) approach provides a new paradigm for improving the performance of existing materials or discovering and developing new materials. It focuses on developing effective connections between isolated engineering fields, to bring quantitative processing-structure-property relationships and abundant validated data that populate the knowledge base for accelerating the research of new materials while reducing the cost of development. The data exchanging interfaces play a key role in building such ICME connections among different materials models, simulation tools and individual organizations. With implementations of information exchanging interface between different materials database, and interface between database and applications, this article concludes that in building effective ICME applications, 1) standards-compliant interface can improve the exchange efficiency; 2) popular web service enables automated online materials data transfer; 3) customized data interoperation scripts can provide flexibility and productivity.
Here, we report the simple and low-cost synthesis of undoped, Zr2+, Rh3+ and Pd2+ doped ZnS quantum dots (QDs) by a microwave-assisted method. We study the compositional, structural, and optical properties by XRD, SEM-EDX, TEM, FTIR, UV–vis and PL spectroscopy. The quantum confinement effect of the products was confirmed by means of spectroscopic measurements. XRD and TEM show that the synthesized ZnS quantum dots have cubic structures with a diameter of about less than 10 nm. The fluorescence interaction studies suggest that L-Cysteine was effectively quenched the fluorescence intensity of ZnS QDs and form stable Cys-ZnS complex using fluorescence spectroscopy.
Eco-friendly ceramic/polymer bio-composite can address the constraints of traditional ceramic hard tissue replacements, such as, fragility and trouble in formability. However, the common processes for the preparation of ceramic/polymer bio-composite frequently utilize synthetic, natural polymers which might be destructive to tissues. In addition, the polymer materials may cover the bio-ceramics and obstruct their contact to the scaffold exterior, thus reducing the probability that the seeded bone cells will create exposure to the ceramics materials. In this investigation, a fresh ceramic/polymer bio-composite was created by high exposure of the bio-ceramics to the composite surface for effective bone tissue design. Poly (d, l- Alanine)/minerals (Mn, Cu) substituted-hydroxyapatite (MnCuHA/PA) bio-composite were fabricated by the solvent casting method. The chemical structure, crystalline nature, and morphology of as-prepared bio-composite were characterized by FTIR, XRD and SEM, EDX. Moreover, the in vitro antibacterial, in vitro cytocompatible properties of as-prepared bio-composite were evaluated. The physic-chemical and biological results showed MnCuHA/PA bio-composites are promising materials for bone tissue engineering applications.
Complex relationships between microstructure and twin formation in AZ31 magnesium are investigated as a function of increasing strain using supervised machine learning. In one approach, strain is incorporated as an implicit attribute in a single predictive model, in a second method, separate decision trees are formed for each strain level. A comparison of the methods shows that the second better uncovers the underlying physics. The correlations revealed are found to exhibit similarities with parameters used in conventional modeling techniques, leading to the conclusion that machine learning has potential to assist in future microstructural modeling.
Titania nanotube (TNT) arrays with the length to diameter ratio of 85:1 were synthetized after anodizing the specimens at the anodizing voltage of 55V for 2h. Ultrasonic cleaning procedure in deionized water caused the formation of micro-cracks, clusters of TNT bundles and distortion of the nanotubes; however, acetone medium decreased the risk of fracture and the formation of clusters. To control the drug delivery rate, chitosan polymer was deposited on the surface of TNTs using dip-coating process. The total release of TNTs with 0, 0.29 and 0.45μm chitosan coating thickness was about 6, 8 and 12days, respectively.
As data-driven methods rise in popularity in materials science applications, a key question is how these machine learning models can be used to understand microstructure. Given the importance of process–structure–property relations throughout materials science, it seems logical that models that can leverage microstructural data would be more capable of predicting property information. While there have been some recent attempts to use convolutional neural networks to understand microstructural images, these early studies have focused only on which featurizations yield the highest machine learning model accuracy for a single data set. This paper explores the use of convolutional neural networks for classifying microstructure with a more holistic set of objectives in mind: generalization between data sets, number of features required, and interpretability.
Silver (Ag) and boron (B) doped titanium dioxide (TiO2) nanoparticles and nanotubes were synthesized using a combination of hydrothermal and sol gel techniques. In order to synthesize B-TiO2, very reactive nano amorphous boron was used as a boron source instead of boron oxide. It is shown that doping with both Ag and B enhances antileishmanial activity of TiO2 nanoparticles and nanotubes. It is also found that doping TiO2 with nonmetallic elements suppresses the grain growth of titania. Detailed TEM observations were conducted to analyze nanotube structures. All the phases were determined using XRD analyses.
In this paper, the synthesis of Ce3+ doped CdWO4 nanophosphor and its downshifting properties is presented. The reported nanosized phosphor was synthesized by low cost and low-temperature wet chemical method. Phase purity and crystallite size were measured by XRD and HRTEM techniques, and photoluminescence characterization was carried out for its downshifting properties. The XRD pattern reveals that the CdWO4 has a monoclinic structure and it is in good agreement with standard PDF pattern. HRTEM images reveal that the phosphor has nanoflakes and nanogranules structural morphology. The present phosphor CdWO4:Ce3+ shows good downshifting property and converts the broad ultraviolet band (ranging from 220 to 400 nm and peaking at 285 nm) into a visible spectral band extending from 400 to 650 nm and peaking at 474 nm. The excitation and emission spectra are analyzed by curve fitting using the Gaussian function for the contribution of the 5d-4f allowed the transition of Ce3+ ion. Such downshifting phosphor may be used to improve the light conversion efficiency of Si solar cells.
Chitin whiskers reinforced Poly(acrylicacid) films were prepared by casting. Films were characterised for mechanical and thermal properties. Raman and XRD spectrum and SEM morphology were examined. The tensile strength increased as chitin increases up to 11.39% and gradually decreases. The % strain gradually reduces as whiskers increases. Thermal stability of films improved from those of the pure PAA as the Tg increases at higher whiskers content. The strongest interaction between the carboxylic (CO) group of PAA and the amide (NH3+) of chitin at the amorphous phase occurs at 3.23% whiskers. The particle size of chitin was reduced as revealed by XRD.
The addition of γ-Al2O3 support into the CuMnOx catalyst enhances the dispersion capacity as compared to unsupported CuMnOx catalysts. There exist strong interactions between the copper, manganese oxide and γ-Al2O3 support. The effect of γ-Al2O3 on the dispersion, active states and reduction behavior of surface supported CuMnOx catalysts have been investigated by X-ray diffraction (XRD), Fourier transforms infrared spectroscopy (FTIR), Scanning electron microscopy with energy-dispersed X-ray (SEM-EDX) and Brunauer Emmett Teller (BET) analysis. The characterization results confirm that Cu+, Mn2+ and Al mostly existed on the effective surface sites of the CuMnOx/γ-Al2O3 catalysts. These results indicate that there is a synergistic interaction between the copper, manganese and aluminum oxide, which is responsible for the high catalytic activity of CO oxidation reactions. In the CuMnOx/γ-Al2O3 catalysts, the 40%CuMnOx/γ-Al2O3 catalyst shows the highest catalytic activity for complete oxidation of CO at 130°C temperature. The main aim of this paper is to find the optimum percentage of γ-Al2O3 support into the CuMnOx catalyst for total oxidation of CO at a low temperatures. Using γ-Al2O3 support in the CuMnOx catalyst lowers the cost without sacrificing the performance.
The structural and electronic properties of icosahedral Ru13@Pt42-nMon (n = 0–18) nanoclusters are studied by the density functional theory. Through the analysis of excess energy, core-shell interaction energy and dissolution potential, we found that the addition of Mo atoms on the surface enhances the stability and dissolution resistance of Ru13@Pt42-nMon (n = 0–18) NCs. The difference charge density and Bader charge show that the electrons transfer from core to shell. Moreover, the trend of electron transfer is confirmed by Bader charge. The Ru atoms lose more electrons with increasing the number of Mo atoms, Pt gaining more electrons when the coordination number of Pt-Mo increases, and Mo donating more electrons if the coordination number of Mo-Pt increases. Besides, the d-band center of Mo exhibits a negative relationship with coordination number of Mo-Pt.
Engineering design process consists of three main parts: material selection, components dimensioning and the choice of production technology. The material selection relies on the knowledge of material behavior in different loading conditions. Due to their wide application, majority of research still deals with characterization of metallic materials. Innovative materials hold potential so research of characterization and modeling of their behavior is increasingly getting into focus. Therefore, it is important to resolve main objectives required for characterization of these materials. This paper discusses development of procedures required for effective soft tissues characterization, based on previously developed ones for metallic materials characterization.
As high-throughput combinatorial experimental methods become more common, the technical challenge is shifting from producing materials to dealing with increasingly large datasets. One of the most important metrics to determine suitability of semiconductor materials for various applications is the band gap. This paper discusses automated algorithms for determining band gaps from optical absorption spectra. The algorithms are applied to a database of 34,313 optical absorption spectra, and selected results are compared to published theoretical and experimental band gap data from 16 materials sets. The best algorithm determines the band gaps with an accuracy of 0.37 eV for direct- and 0.93 eV for indirect band gaps for >20,000 spectra.
