Numerical simulation of atomic layer deposition for thin deposit formation in a mesoporous substrate

ZnO deposition in porous γ-Al₂O₃ via atomic layer deposition (ALD) is the critical first step for the fabrication of zeolitic imidazolate framework membranes using the ligand-induced perm-selectivation process (Science, 361 (2018), 1008–1011). A detailed computational fluid dynamics (CFD) model of the ALD reactor is developed using a finite-volume-based code and validated. It accounts for the transport processes within the feeding system and reaction chamber. The simulated precursor spatiotemporal profiles assuming no ALD reaction were used as boundary conditions in modeling diethylzinc reaction/diffusion in porous γ-Al₂O₃, the predictions of which agreed with experimental electron microscopy measurements. Further simulations confirmed that the present deposition flux is much less than the upper limit of flux, below which the decoupling of reactor/substrate is an accurate assumption. The modeling approach demonstrated here allows for the design of ALD processes for thin-film membrane formation including the synthesis of metal–organic framework membranes.     

Influence of Ni/Co binders and Mo2C on the microstructure evolution and mechanical properties of (Ti0.93W0.07)C–based cermets

In this research, solid–solution powder of (Ti_0.93W_0.07)C was synthesized by high–energy ball mill method followed by carbothermal reduction process. Subsequently, the acquired powder was blended with Ni/Co and Mo₂C secondary carbide, and sintered under the optimized temperature (1510?°C) for 1?h to produce the modulated cermets. A typical core–rim structure formation with solid–solution phases was confirmed by backscattered electrons studies using a Field Emission electron scanning microscope. The hardness of the synthesized cermets was enhanced by increasing the specific amount of Mo₂C. The acquired results demonstrate that the binder type has a prominent influence on the microstructure and hardness of the prepared cermets. The hardness of (Ti_0.93W_0.07)C–xMo₂C–Ni cermet increased ~ 9%, when nickel was partially substituted by cobalt.     

High temperature water gas shift reaction over Fe-Cr-Cu nanocatalyst fabricated by a novel method

Fe-Cr-Cu nanocatalyst was synthesized through an inorganic-precursor thermolysis approach and exploited for high temperature water gas shift reaction. The results demonstrated that the method used for the nanocatalyst fabrication led to smaller crystallite size (32.9 nm) and higher BET surface area (127.3 m²/g) compared to those of a reference sample (65.5 nm, 78.6 m²/g) prepared by co-precipitation conventional method. Furthermore, the obtained data for catalytic activity showed that the catalyst prepared via inorganic precursor has better activity than the reference sample in all studied temperatures (350-500 °C) and also exhibited higher catalytic activity than a commercial Fe-Cr-Cu catalyst in higher temperatures (more than 450 °C).     

Reverse iodine transfer polymerization of vinyl acetate and vinyl benzoate: synthesis and characterization of homo‐ and copolymers

Homo‐ and copolymers of vinyl esters including vinyl acetate (VAc) and vinyl benzoate (VBz) were synthesized via the reverse iodine transfer radical polymerization technique. Polymerization was carried out in the presence of iodine as the in situ generator of the transfer agent and 2,2′‐azobis(isobutyronitrile) as the initiator at 70 °C. Reverse iodine transfer radical homopolymerization of VAc and VBz led to conversions of 76 and 57%, number‐average molecular weights of 8266 and 9814 g mol^?1 and molecular weight distributions of 1.58 and 1.49, respectively. The microstructure of the synthesized polymers was investigated in detail using gel permeation chromatography, ¹H NMR, ¹³C NMR and distortionless enhancement of polarization transfer (135° decoupler pulse) techniques. Relatively narrow molecular weight distribution and controlled and predictable trend of molecular weight versus conversion were observed for the synthesized polymers, showing that reverse iodine transfer radical homo‐ and copolymerization of VAc and VBz proceeded with controlled characteristics. Results of molecular weight and its distribution along with the ¹H NMR spectra recorded for homo‐ and copolymers indicated that side reactions can occur during the course of polymerization with a significant contribution when VAc, even in a small amount, was present in the reaction mixture. This can result in polymer chains with aldehyde dead end and broadening of the molecular weight distribution. © 2015 Society of Chemical Industry     

Mathematical Modeling of a Simulated Moving‐Bed Adsorption Process: Parex™ Technology as a Case Study

A simplified dynamic mathematical model for a simulated moving‐bed adsorption process is presented. The model is adopted to simulate the separation process of p‐xylene from the other 8‐carbon aromatics by means of the Parex^? technology. Operating conditions and the moving‐bed structure for a commercial plant were used and the performance of the unit was simulated. The model results are in good agreement with the findings of similar existing studies. Comparison of the results of this simplified model with those obtained by other researches indicates a considerable decrease in central processing unit (CPU) time.     

Investigation of production parameters in fracture behavior of hot-pressed Al2O3–SiC/graphite fibrous monolithic ceramics: Fibers orientation and cell boundary fraction

Fibrous monoliths (FMs) exhibit graceful failure in flexure and have higher toughness values. In this research, a mixture of Al₂O₃ and SiC as the core and graphite as the shell material of fibers were produced by extrusion-molding technique and after aligning along intended directions (0°, 90°, and 0°/90°) were sintered using the hot-pressing method at the temperature of 1500°C under pressure of 35 MPa for 1 hour. The significance of fibers orientation angle and the cell to cell boundary volume ratio in defining the fracture behavior of the FMs was detected. Because of the extensive crack interactions with graphite cell boundary such as crack deflection and delamination, with increasing cell boundary content from 25 to 30 vol%, the fracture toughness was enhanced. The highest flexural strength (184.8 ± 0.61 MPa) obtained from samples with 0° fibers orientation compared to 0°/90°. Since in the transverse plies (layers with 90° aligning), the properties of matrix phase are dominant, hence the strength in specimens with 0°/90° fibers orientation decreased considerably due to weak graphite matrix phase. In addition, the fracture toughness value increased up to 8.35 ± 0.74 MPa·m^1/2 for the unidirectional architecture of (0°) in comparison with cross-ply (0°/90°) architecture.     

Synthesis of Fe3 Al–TiC-SiC Nanocomposite by Mechanical Alloying of FeSiTiO3–Al–C Powders

Silicon - The purpose of this study was to produce Fe3Al/TiC-SiC nanocomposite by mechanical alloying of the FeSiTiO3, Al and C powder mixture. The phases made of the samples were characterized by...     

Preparation of binary and hybrid epoxy nanocomposites containing graphene oxide and rubber nanoparticles: Fracture toughness and mechanical properties

Binary and hybrid epoxy nanocomposites modified with graphene oxide (GO) and core–shell rubbers (CSR) were synthesized via the solvent-exchange method. X-ray diffraction analysis and scanning electron microscopy of the samples showed a homogeneous dispersion of GO and CSR in the epoxy matrix. The tensile modulus and tensile strength of the samples modified with CSR decreased continuously with increasing CSR content; however, with the addition of only 0.05 phr GO to the neat epoxy and rubber-modified epoxy, these properties significantly increased. The use of GO and CSR individually improved the fracture toughness, but the impact of GO was greater. The simultaneous use of GO and CSR improved both the fracture toughness and the mechanical properties. Our investigation of the toughening mechanism indicated that crack deflection–bifurcation, crack pinning, and particle debonding–pullout in the presence of GO nanosheets and limited rubber particle cavitation contributed to fracture toughness improvement in the hybrid systems. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136, 46988.