Esbensenmills1741

It is well believed that machine learning models could help to predict the formation energies of materials if all elemental and crystal structural details are known. In this paper, it is shown that even without detailed crystal structure information, the formation energies of binary compounds in various prototypes at the ground states can be reasonably evaluated using machine-learning feature abstraction to screen out the important features. By combining with the "white-box" sure independence screening and sparsifying operator (SISSO) approach, an interpretable and accurate formation energy model is constructed. The predicted formation energies of 183 experimental and 439 calculated stable binary compounds (E hull = 0) are predicted using this model, and both show reasonable agreements with experimental and Materials Project's calculated values. The descriptor set is capable of reflecting the formation energies of binary compounds and is also consistent with the common understanding that the formation energy is mainly determined by electronegativity, electron affinity, bond energy, and other atomic properties. As crystal structure parameters are not necessary prerequisites, it can be widely applied to the formation energy prediction and classification of binary compounds in large quantities.Corrosion of iron in sodium chloride (3.5% wt) solutions and its inhibition by ethanedihydrazide (EH) have been reported. Electrochemical impedance spectroscopy (EIS), cyclic potentiodynamic polarization (CPP), and change of current with time at -475 mV (Ag/AgCl) measurements were employed in this study. Scanning electron microscopy (SEM) and energy-dispersive X-ray (EDX) techniques were utilized to report surface morphology and elemental analysis, respectively. The presence of 5 × 10-5 M EH was found to inhibit the corrosion of iron, and the effect of inhibition profoundly increased with an increase in EH concentration up to 1 × 10-4 M and further to 5 × 10-4 M. The low values of corrosion current and high corrosion resistance, which were obtained from the EIS, CPP, and change of current with time experiments, affirmed the adequacy of EH as a corrosion inhibitor for iron. Surface investigations demonstrated that the chloride solution without EH molecules causes severe corrosion, while the coexistence of EH within the chloride solution greatly minimizes the acuteness of chloride, particularly pitting corrosion.A method for the synthesis of fused 1,3-dioxolanes was developed by self-condensation of glyoxal generated in situ by oxidation of acetophenones with SeO2 in the presence of trifluoroacetic acid. Three molecules of the glyoxal generated by oxidation of ketone with SeO2 condensed to form architecturally novel oxygen-containing heterocycles (3a-aryldihydro-[1,3]dioxolo[4,5-d][1,3] dioxole-2,5-diyl)bis(phenylmethanones). This reaction provides a unique methodology for the construction of four C-O bonds in a concerted fashion, generating highly embedded oxygen heterocycles from readily available ketones using affordable shelf reagents and simple reaction conditions.In this work, ZrO2-coated on the surface of 304 stainless steel was prepared by a sol-gel method to study the corrosion resistance. Based on the experimental results, an effective numerical model was established using a finite element method to simulate the electrochemical corrosion of ZrO2-coated stainless steel in a 5% NaCl solution. This model simulates the changes in electrode/electrolyte potential, ion concentration, and oxygen concentration during the polarization process and provides a relatively reasonable explanation for the influence of the density of ZrO2 on the corrosion resistance of stainless steel.Photocatalytic degradation by the titanium dioxide (TiO2) photocatalyst attracts tremendous interest due to its promising strategy to eliminate pollutants from wastewater. The floating photocatalysts are explored as potential candidates for practical wastewater treatment applications that could overcome the drawbacks posed by the suspended TiO2 photocatalysis system. The problem occurs when the powdered TiO2 applied directly into the treated solution will form a slurry, making its reuse become a difficult step after treatment. In this study, the immobilization of titanium dioxide nanoparticles (TiO2 NPs) on the floating substrate (cork) employing polyvinyl alcohol (PVA) as a binder to anchor TiO2 NPs on the surface of the cork was carried out. Characterizations such as Fourier transformer infrared, X-ray diffraction (XRD), ultraviolet-visible spectroscopy (UV-vis), zeta potential, photoluminescence spectroscopy, femtosecond to millisecond time-resolved visible to mid-IR absorption spectroscopy, ion chromatogresence of sulfate anions after photocatalytic activities, which achieved 86.13% (under a visible light source) and 65.34% (under sunlight). The superior photodegradation performance for MB was mainly controlled by the reactive oxygen species of the superoxide radical (•O2 -). The degradation kinetics of MB followed the first-order kinetics. Meanwhile, the Langmuir isotherm model was fitted for the adsorption isotherm. The floating photocatalyst presented good reusability, resulting in 78.13% of MB removal efficiency even after five cycles. selleckchem Our TiO2/PVA/cork floating photocatalyst fabrication and high photocatalytic performance are potentially used in wastewater treatment, especially under visible light irradiation.Adsorption kinetic equation has been derived assuming that the process follows the behavior of a heterogeneous chemical reaction at the solid-liquid interface. This equation is converted into the Langmuir isotherm at equilibrium and describes well the unsteady-state adsorption process. Based on that, a working equation has been developed, which gives adsorption-rate-constant independent of operating parameters including concentration. Also, a kinetic model expressed as a sum of first- and second-order systems available in the literature has been applied (modified with the interface reaction concept) to determine the adsorption rate constant. Both methods gave similar results. Three dimensionless numbers have been developed to determine and distinguish pseudo-first-order and pseudo-second-order kinetics justified from the viewpoint of chemical kinetics. It is shown that curve-fitting with a high correlation coefficient could validate an empirical kinetic model, but the fitted model parameters could not automatically be related to chemical kinetic parameters if the model itself is not grounded on well-defined chemical kinetics.