Materials Discovery最新文献

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.

The anti-corrosive behavior of 2-(4-methylbenzylidene)-3-oxo-2,3-dihydro-1H-indene-1-carboxylic acid (MIC), 2-(hydroxymethylene)-3,3-dimethyl-3-oxo-2,3-dihydro-1H-indene-1-one (HIO) and 2-benzylidene-3-oxo-2,3-dihydro-1H-indene-1-carboxylic acid (BIC) on mild steel in 1 M HCl was studied using gravimetric, electrochemical measurements (Potentiodynamic polarization and impedance spectroscopy), surface analysis and theoretical studies. The obtained results showed that these compounds possess good inhibiting properties for mild steel corrosion in 1 M HCl solution. The inhibition efficiency increased with inhibitor concentration and reached 92%, 87% and 90% at the optimum concentration of MIC, HIO and BIC respectively. Accordingly, the inhibition was assumed to occur via adsorption of inhibitor molecules on metal surface. Langmuir isotherm was used to approximate the adsorption process of the studied Indanone derivatives. Moreover, the analysis of polarization curves shows that MIC exhibits a mixed-type behavior, while HIO and BIC behave as mixed-type inhibitors with an anodic predominance. Impedance data are analyzed in terms of the modified Randles equivalent circuit with single relaxation time constant characteristic of charge transfer process. DFT calculations indicated correlation between molecular structure of studied inhibitors and the corresponding inhibition efficiencies.

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.

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.

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.

In this work, we integrate an adaptive-sampling based, gradient-free, Bayesian optimization routine with a phase-field morphology evolution framework that models solvent-based fabrication of thin film polymer blends (process → structure simulator) and a graph-based morphology characterization framework that evaluates the photovoltaic performance of a given morphology (structure → property simulator). The Bayesian optimization routine adaptively adjusts the processing parameters to rapidly identify optimal processing configurations, thus reducing the computational effort in process → structure → property explorations. This serves as a modular, parallel ‘wrapper’ framework that facilitates swapping-in other process simulators and device simulators for general process → structure → property optimization. We showcase this framework by identifying two processing parameters, the solvent evaporation rate and the substrate patterning wavelength, in a model system that results in a device with enhanced photovoltaic performance evaluated as the short-circuit current of the device. The methodology presented here provides a modular, scalable and extensible approach towards the rational design of tailored microstructures with enhanced functionalities.

Microwave assisted synthesis of ZnO nanoparticles was performed at varying pH of the synthesis medium. At pH 8 and 10, uniform and crystalline ZnO nanoparticles were formed whereas at pH 6, layered basic zinc acetate (LBZA) was obtained. The present work proposes a new strategy to synthesize LBZA via microwave irradiation method. As-prepared ZnO nanoparticles were used to study antibacterial behavior against pathogenic Gram-negative and Gram-positive bacteria viz. E. coli, P. aeruginosa, S. aureus and E. faecalis under dark condition. The results show a significant decrease in viability of pathogenic bacterial cells with increase in interaction time with ZnO nanoparticles.

In this study, the optical band gap of β-(Al_xGa_1-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-(Al_xGa_1-x)₂O₃ versus the Al composition is predicted and agrees well with measured optical band gap.