Generalized differential quadrature analysis of MHD mixed convective motion of Casson fluids past an isothermal irregular slender geometry via Cattaneo–Christov's approach

Classical Fourier's theory is well-known in continuum physics and thermal sciences. However, the primary drawback of this law is that it contradicts the principle of causality. To explore the thermal relaxation time characteristic, Cattaneo–Christov's theory is adopted thermally. In this regard, the features of magnetohydrodynamic (MHD) mixed convective flows of Casson fluids over an impermeable irregular sheet are revealed numerically. In addition, the resulting system of partial differential equations is altered via practical transformations into nonlinear ordinary differential equations. An advanced numerical algorithm is developed in this respect to get higher approximations for temperature and velocity fields, as well as their corresponding wall gradients. For validating our numerical code, the current outcomes are compared with the available literature results. Moreover, it is revealed that the velocity field is more prominent in the suction flow situation as compared with the injection flow case. It is also found that the Casson fluid is hastened in the case of lower yield stress. Larger values of thermal relaxation parameters create a lessening trend in the temperature distribution and its related boundary layer breadth.     

Dufour and Soret influence on MHD boundary layer flow of a Maxwell fluid over a stretching sheet with nanoparticles

An analysis has been carried out to examine the heat and mass transfer properties of a two-dimensional incompressible electrically conducting Maxwell fluid over a stretching sheet in the existence of Soret, Dufour, and nanoparticles. In many practical scenarios, such as the polymer extrusion process, the problem presented here is crucial. The flow is examined in terms of the impacts of magnetohydrodynamics and elasticity. Brownian motion and thermophoresis are incorporated into the transport equations. Using adequate similarity variables, the governing partial differential equations and related boundary conditions are non-dimensionalized. The fourth–fifth-order Runge–Kutta–Fehlberg procedure is utilized to solve the consequent transformed ordinary differential equations. The effects of various embedded thermo-physical parameters on the fluid velocity, temperature, concentration, Nusselt number, and Sherwood number have been determined and discussed quantitatively. A comparison of a special case of our results with the one previously reported in the literature shows a very good agreement. An increase in the values of Du and Sr leads to an increase in the temperature and concentration distribution. Nusselt number estimates decrease as Nb estimations increase. Furthermore, this study leads to the study of different flows of electrically conducting fluid over a stretching sheet problem that includes the two-dimensional nonlinear boundary equations.     

A high-throughput chaotic advection microreactor for preparation of uniform and aggregated barium sulfate nanoparticles

A high-throughput (105.5 g/h) passive four-stage asymmetric oscillating feedback microreactor using chaotic mixing mechanism was developed to prepare aggregated Barium sulfate (BaSO₄) particles of high primary nanoparticle size uniformity. Three-dimensional unsteady simulations showed that chaotic mixing could be induced by three unique secondary flows (i.e., vortex, recirculation, and oscillation), and the fluid oscillation mechanism was examined in detail. Simulations and Villermaux–Dushman experiments indicate that almost complete mixing down to molecular level can be achieved and the prepared BaSO₄ nanoparticles were with narrow primary particle size distribution (PSD) having geometric standard deviation, σ_g, less than 1.43 when the total volumetric flow rate Q_total was larger than 10 ml/min. By selecting Q_total and reactant concentrations, average primary particle size can be controlled from 23 to 109 nm as determined by microscopy. An average size of 26 nm with narrow primary PSD (σ_g = 1.22) could be achieved at Q_total of 160 ml/min.     

Molecular dynamics study of interfacial load transfer capability in amorphous SiOx films deposited on alumina surfaces

Effective adhesion between AlO_x and SiO_x is important for protective coatings and high-k films under extreme operating conditions. Here, we study the chemo-mechanical behavior of the AlO_x/SiO_x interface and its delamination mechanism using all-atom reactive molecular dynamics simulations. The structure of the interface is examined by the formation of bridge oxygen and the distribution of nanopores. The cleavage of ionic bonds during delamination and the resulting adhesion strength of the system are quantified using pull-out simulations. The results reveal the dependence of the nanopores and ionic bond formation on the oxide structure. The ionic bond density at the interface increases as the oxidation of the aluminum surface proceeds, which directly increases the adhesion strength with SiO_x. In particular, the global coordination distribution in the homogeneously grown oxide inhibits the formation of nanopores inside the aluminum substrate and contributes to extremely high adhesion strength. This reveals a fundamental relationship between physicochemical parameters and engineering mechanics for hetero-oxide structure design.     

Shock/expansion fan interaction with real gas effects for Earth and Mars atmospheric conditions

Numerical simulations are performed to investigate the real gas effects on shock/expansion fan interaction. Initial perfect gas simulations at low enthalpy capture the flow structures efficiently and outcomes are found to have excellent agreement with the analytical calculations. Furthermore, the simulations with the real gas solver for different enthalpies showed that the variation in enthalpy significantly changes the flow structures. It is observed that an increase in enthalpy leads to a decrease and increase in the postshock and postexpansion fan Mach numbers, respectively. Another important observation is the decrement in the peak pressure ratio with an increment in the enthalpy. These effects are noted to be more pronounced for Mars's environment due to the higher dependency of specific heat on temperature.     

Nonsimilar solution of a boundary layer flow of a Reiner–Philippoff fluid with nonlinear thermal convection

The thermodynamics modeling of a Reiner–Philippoff-type fluid is essential because it is a complex fluid with three distinct probable modifications. This fluid model can be modified to describe a shear-thinning, Newtonian, or shear-thickening fluid under varied viscoelastic conditions. This study constructs a mathematical model that describes a boundary layer flow of a Reiner–Philippoff fluid with nonlinear radiative heat flux and temperature- and concentration-induced buoyancy force. The dynamical model follows the usual conservation laws and is reduced through a nonsimilar group of transformations. The resulting equations are solved using a spectral-based local linearization method, and the accuracy of the numerical results is validated through the grid dependence and convergence tests. Detailed analyses of the effects of specific thermophysical parameters are presented through tables and graphs. The study reveals, among other results, that the buoyancy force, solute and thermal expansion coefficients, and thermal radiation increase the overall wall drag, heat, and mass fluxes. Furthermore, the study shows that amplifying the space and temperature-dependent heat source parameters allows fluid particles to lose their cohesive force and, consequently, maximize flow and heat transfer.     

Concentration fluctuation caused by reaction-diffusion coupling near catalytic active sites

The coupling of reaction and diffusion between neighboring active sites in the catalyst pore leads to the spatiotemporal fluctuation in component concentration, which is very important to catalyst performance and hence its optimal design. Molecular dynamics simulation with hard-sphere and pseudo-particle modeling has previously revealed the non-stochastic concentration fluctuation of the reactant/product near isolated active site due to such coupling, using a simple model reaction of A → B in 2D pores. The topic is further developed in this work by studying the concentration fluctuation due to such coupling between neighboring active sites in 3D pores. Two 3D pore models containing an isolated active site and two adjacent active sites were constructed, respectively. For the isolated site, the concentration fluctuation intensifies for larger pores, but the product yield decreases, and for a given pore size, the product yield reaches a peak at a certain reactant concentration. For two neighboring sites, their distance (d) is found to have little effect on the reaction, but significant to the diffusion. For the same reaction competing at both sites, larger d leads to more efficient diffusion and better overall performance. However, for sequential reactions at the two sites, higher overall performance presents at a smaller d. The results should be helpful to the catalyst design and reaction control in the relevant processes.     

Coupling effects of water content,temperature, oxygen density,and polytetrafluoroethylene loading on oxygen transport through ionomer thin film on platinum surface in catalyst layer of proton exchange membrane fuel cell

In this work, coupling effects of water content, temperature, oxygen density, and polytetrafluoroethylene (PTFE) loading on oxygen transport through an ionomer thin film on a platinum surface in a catalyst layer of a proton exchange membrane (PEM) fuel cell are investigated using molecular dynamics approach. Taguchi orthogonal algorithm is employed to comprehensively analyze the coupling effects in a limited number of cases. It is found that the effect of operation temperature is the weakest among the four factors, which has the smallest effect index 14.4. Coupling effects including the PTFE loadings on the oxygen transfer through the ionomer thin film is uncovered. Less PTFE loadings should be beneficial for the oxygen transfer. The chemical potential gradient is considered as the major driven force for the oxygen transport through the ionomer thin film, and oxygen density is the dominating factor, significantly affecting the chemical potential in the thin film.     

Effect of catalytic washcoat shape and properties on mass transfer characteristics of microstructured steam-methanol reformers for hydrogen production

Many attempts have been made to improve mass transfer by reducing the size of reactors. However, such reduction will fairly quickly reach practical limitations and numerous difficulties still remain. Catalytic washcoat shape and properties may be critical design factors, but the mechanisms for their effects on mass transfer characteristics are still not fully understood. To effectively eliminate problems associated with mass transport phenomena in microstructured steam-methanol reformers, the effects of washcoat shape and properties were investigated in various situations by performing computational fluid dynamics simulations. The dependence of the solution on mass transfer characteristics was reduced to a small number of dimensionless parameters. A dimensionless mass transfer analysis was carried out in terms of the Sherwood, Schmidt, and pore Reynolds numbers. The results indicated that the rate of mass transfer is predominantly controlled by washcoat properties, and porosity and effective thermal conductivity are fundamentally important. The rate of the reforming reaction is typically controlled by kinetics at a temperature of 480 K and limited by mass transfer at a temperature of 580 K. The shape of washcoats affects the overall mass transfer characteristics, depending on the structural and thermal properties of washcoats. The shape effect is limited by heat transfer. A three-fold increase in effectiveness factor can be achieved by increasing the effective thermal conductivity of the washcoat. Design recommendations were finally made to improve transport characteristics for the systems.     

Experimental study and numerical modeling of mixing by air injection in yield stress fluids using the OpenFOAM software

Mixing by gas injection is an operation used in industrial processes such as wastewater treatment, metallurgy, or methanization in which pressurized gas is injected into a fluid in order to reduce concentrations and temperatures gradients. This study demonstrates how the CFD toolbox OpenFOAM can be used to simulate such flows. Experimental measurements and observations have been performed on a pilot-scale reactor where pressurized air is injected in a yield stress fluid. The volume of fluid method and an adaptive mesh with refinement at the interface have been used to track the gas inclusions. The numerical model accuracy has been assessed by comparing experimental and numerical results related to the bubble's frequency, dimensions, and rising velocities as well as the fluid recirculation, yielded, and unyielded regions in the tank. The influence of injection parameters such as the injection flow rate and the fluid rheological parameters has been quantified.