Steelmaking involves high-temperature processing. At high temperatures mass transport is usually the rate limiting step. In steelmaking there are several mass transport phenomena occurring simultaneously such as melting and dissolution of additions, decarburization, refining (De-P and De-S), etc. In ladle metallurgy, refining is one of the most important operations. To improve the rate of mass transfer bottom gas injection is applied. In the past, most relationships between the mass transfer coefficient (mtc) and gas injection have been associated with stirring energy as the dominant variable. The current review analyzes a broad range of physical and mathematical modeling investigations to expose that a large number of variables contribute to define the final value of the mtc. Since bottom gas injection attempts to improve mixing phenomena in the whole slag/steel system, our current knowledge shows limitations to improve mixing conditions in both phases simultaneously. Nevertheless, so... [more]

Nowadays, the steel industry is seeking to reduce its carbon footprint without affecting productivity or profitability. This challenge needs to be supported by continuous improvements in equipment, methods, sensors and models. The present work exposes how the combined development of processes and models (CDPM) has been applied to the improvement of hot metal temperature determination. The synergies that arise when both sides of this research are simultaneously approached are evidenced. A workflow that takes into account the CDPM approach is proposed. First, a thermal model of the process is developed, making it possible to identify that hot metal temperature is a key lever for carbon footprint reduction. Then, three main alternatives for hot metal temperature determination are compared: infrared thermometry, time-series forecasting and machine learning prediction. Despite considering only few process variables, machine learning techniques succeed in extracting relevant information from... [more]

Condensate-liquid accumulation in the vicinity of a well is known to curtail gas production up to 80%. Numerous approaches are employed to mitigate condensate banking and improve gas productivity. In this work, a field-scale simulation is presented for condensate damage removal in tight reservoirs using a thermochemical treatment strategy where heat and pressure are generated in situ. The impact of thermochemical injection on the gas recovery is also elucidated. A compositional simulator was utilized to assess the effectiveness of the suggested treatment on reducing the condensate damage and, thereby, improve the gas recovery. Compared to the base case, represented by an industry-standard gas injection strategy, simulation studies suggest a significantly improved hydrocarbon recovery performance upon thermochemical treatment of the near-wellbore zone. For the scenarios investigated, the application of thermochemicals allowed for an extension of the production plateau from 104 days, as... [more]

Understanding mixing behavior and its impact on conversion processes is essential for the operational stability and conversion efficiency of anaerobic digestion (AD). Mathematical modelling is a powerful tool to achieve this. Direct linkage of Computational Fluid Dynamics (CFD) and the kinetic model is, however, computationally expensive, given the stiffness of the kinetic model. Therefore, this paper proposes a compartmental model (CM) approach, which is derived from a converged CFD solution to understand the performance of AD under non-ideal mixing conditions and with spatial variation of substrates, biomass, pH, and specific biogas and methane production. To quantify the effect of non-uniformity on the reactor performance, the CM implements the Anaerobic Digestion Model 1 (ADM1) in each compartment. It is demonstrated that the performance and spatial variation of the biochemical process in a CM are significantly different from a continuously stirred tank reactor (CSTR) assumption. H... [more]

The present study proposes a complete 3D integrated model to simulate the top-blown supersonic coherent jet decarburization in the electric arc furnace (EAF) refining process. The 3D integrated model avoids the direct simulation of the supersonic coherent jet interacting with the liquid steel bath and provides a feasible way to simulate the decarburization in the liquid steel-oxygen two-phase reacting flow system with acceptable computational time. The model can be used to dynamically predict the details of the molten bath, including 3D distribution of in-bath substances, flow characteristics and bath temperature and provide a basis for optimizing the decarburization rate or other required parameters during the refining process.

Reverse osmosis is the leading process in seawater desalination. However, it is still an energy intensive technology. Feed spacer geometry design is a key factor in reverse osmosis spiral wound membrane module performance. Correlations obtained from experimental work and computational fluid dynamics modeling were used in a computational tool to simulate the impact of different feed spacer geometries in seawater reverse osmosis spiral wound membrane modules with different permeability coefficients in pressure vessels with 6, 7 and 8 elements. The aim of this work was to carry out a comparative analysis of the effect of different feed spacer geometries in combination with the water and solute permeability coefficients on seawater reverse osmosis spiral wound membrane modules performance. The results showed a higher impact of feed spacer geometries in the membrane with the highest production (highest water permeability coefficient). It was also found that the impact of feed spacer geometr... [more]

Fluid−solid adsorption processes are mostly governed by the adsorbate transport in the solid phase and surface diffusion is often the limiting step of the overall process in microporous materials such as zeolites. This work starts from a concise review of concepts and models for surface transport and variable surface diffusivity. It emerges that the phenomenon of hindered surface diffusion for monolayer adsorption, which is common in zeolites, and models able to fit a non-monotonic trend of surface diffusivity against adsorbate solid phase concentration, have received limited attention. This work contributes to the literature of hindered diffusion by formulating a time-dependent equation for surface diffusivity based on fractal dynamics concepts. The proposed equation takes into account the contributions of both fractal-like diffusion (a time-decreasing term) and hopping diffusion (a time-increasing term). The equation is discussed and numerically analyzed to testify its ability to rep... [more]

Measurements of pressure drop during experiments with fan-induced air flow in the open-cathode proton exchange membrane fuel cells (PEMFCs) show that flow friction in its open-cathode side follows logarithmic law similar to Colebrook’s model for flow through pipes. The stable symbolic regression model for both laminar and turbulent flow presented in this article correlates air flow and pressure drop as a function of the variable flow friction factor which further depends on the Reynolds number and the virtual roughness. To follow the measured data, virtual inner roughness related to the mesh of conduits of fuel cell used in the mentioned experiment is 0.03086, whereas for pipes, real physical roughness of their inner pipe surface goes practically from 0 to 0.05. Numerical experiments indicate that the novel approximation of the Wright-ω function reduced the computational time from half of a minute to fragments of a second. The relative error of the estimated friction flow factor is les... [more]

In this work, we numerically investigate the cavitating flow on the scaled-down 2D model of guided vanes. Furthermore, the effects of wall injection on both the cavitation and on the hydrodynamic performance of the guided vane are studied. The numerical simulations are performed using OpenFOAM v1906. We used a 2D k- ω SST model for modeling the turbulence in the present set of simulations. We studied the flow for two angles of attack, viz. 3 ∘ and 9 ∘ . For the 3 ∘ angle of attack, the present numerical work is in good agreement with the previous experimental work, but for the larger angle of attack, because of flow separation, the present simulations do not capture the flow correctly.

Homogeneous mixture models are widely used to predict the hydrodynamic cavitation. In this study, the constant-transfer coefficient model is implemented into a homogeneous cavitation model to predict the heat and mass diffusion. Modifications are made to the average bubble temperature and the Peclet number for thermal diffusivity in the constant-transfer coefficient model. The evolutions of a spherical bubble triggered by negative pressure pulse are simulated to evaluate the prediction of heat and mass diffusion by the homogeneous model. The evolutions of three bubbles inside a rectangular tube are simulated, which show good accuracy of the homogeneous model for multibubbles in stationary liquid.

Suspended solids in the injection water cause impairment of water injectivity during waterflooding operations. Suspended solids affect reservoir properties and decrease the permeability of reservoir rocks causing an increase of injection pressure and a decrease in water injectivity. Removal of all suspended solids from injection water is an expensive and economically unfeasible process. To minimize the effects of suspended solids to the formation, it is necessary to determine an impairment mechanism of suspended solids on oil displacement and, therefore, optimize the water treatment process. In this paper, an analytical model that describes the relationship between injection water quality and impairment mechanisms on oil displacement is presented. A formation impairment was calculated, introducing the parameter called impairment ratio, which represents the ratio between suspended solids and pore size distribution of reservoir rock. Based on the impairment ratio, decreases in porosity a... [more]

A numerical model is created to simulate the discharge performance of aluminum-air batteries (AABs) with alkaline electrolyte. The discharge voltage and power density, as a function of the discharge current density, are predicted for the modeled AAB and compared with experimental measurements. A good agreement between model and experiment is found. The effect of various model parameters on the battery performance is studied by adjusting the parameters within a suitable range. The results show that electrolyte thickness is a key factor that can strongly increase the power density and the corresponding current density as the electrolyte thickness decreases. The peak of power density is increased by a factor of two if the electrolyte thickness is reduced from 7 mm to 3 mm. The alkaline concentration is also an important factor, since both the voltage and power density curves are significantly raised as the NaOH concentration is increased from 1 to 4 mol/L. The partial oxygen pressure play... [more]

The dynamics of the 3-dimensional flow of magnetized Carreau fluid past a paraboloid surface of revolution is studied through thermal radiation and mass transfer analysis. The impacts of Brownian motion and chemical reaction rate are considered on the flow dynamics. The system of nonlinear PDEs are converted to coupled ODEs by employing suitable transformation relations. The developed ODEs are solved by applying the standard procedure of homotopy analysis method (HAM). The impacts of various interesting parameters on the state variables of the Carreau fluid (velocity components, temperature, concentration, and shear stress) are explained through various graphs and tables. It is found that the horizontal velocity components augment with the rising magnetic parameter and Grashof number values. The fluid temperature augments with the higher values of the pertinent parameters except Prandtl number. The Nusselet number and fluid concentration enhance with the augmenting Brownian motion para... [more]

This study focuses on the techno-economic assessment integrated with detailed optimisation of a four step vacuum swing adsorption (VSA) process for post-combustion CO2 capture and storage (CCS) from steam-methane reformer dried flue gas containing 20 mol% CO2. The comprehensive techno-economic optimisation model developed herein takes into account VSA process model, peripheral component models, vacuum pump performance, scale-up, process scheduling and a thorough cost model. Three adsorbents, namely, Zeolite 13X and two metal-organic frameworks, UTSA-16 and IISERP MOF2 are optimised to minimise the CO2 capture cost. Monoethanolamine (MEA)-based absorption technology serves as a baseline case to assess and compare optimal techno-economic performances of VSA technology for three adsorbents. The results show that the four step VSA process with IISERP MOF2 outperforms other two adsorbents with a lowest CO2 capture cost (including flue gas pre-treatment) of 33.6 € per tonne of CO2 avoided an... [more]

The ability of carbon-based nanomaterials (CNM) to interact with a variety of pharmaceutical drugs can be exploited in many applications. In particular, they have been studied both as carriers for in vivo drug delivery and as sorbents for the treatment of water polluted by pharmaceuticals. In recent years, the large number of experimental studies was also assisted by computational work as a tool to provide understanding at molecular level of structural and thermodynamic aspects of adsorption processes. Quantum mechanical methods, especially based on density functional theory (DFT) and classical molecular dynamics (MD) simulations were mainly applied to study adsorption/release of various drugs. This review aims to compare results obtained by theory and experiments, focusing on the adsorption of three classes of compounds: (i) simple organic model molecules; (ii) antimicrobials; (iii) cytostatics. Generally, a good agreement between experimental data (e.g. energies of adsorption, spectr... [more]

The movement of water in the oceans generates a vast store of kinetic energy, which has led to the development of a wide variety of offshore energy harvesters all over the world. In our energy harvester, we used ionic polymer-metal composites (IPMCs) to convert the ocean energy into electricity. This paper presents a simulated model of an IPMC-based electrochemical kinetic energy harvesting system installed in the ocean and produced using the computational fluid dynamics (CFD) method. The simulation processes focused on the movement and structural stability of the system design in the ocean for the protection of the IPMC module against possible damage, which would directly affect the power output. Furthermore, the experimental tests under real marine conditions were also studied to analyze the electrical harvesting performance of the IPMC system. These results showed that the use of IPMC materials has many advantages as they are soft and durable; as a result, they can respond faster to... [more]

This study attempts to simultaneously machine and synthesize a biomimetic nanoporous hydroxyapatite coating on the Zr67Cu11Ni10Ti9Be3 bulk metallic glass (BMG) surface. The aim is to investigate and optimize the hydroxyapatite deposition rate and the surface roughness during the electro-discharge coating of Zr67Cu11Ni10Ti9Be3 BMG. Scanning Electron Microscopy (SEM), X-ray powder Diffraction (XRD) and Energy-dispersive X-ray Spectroscopy (EDS) were employed to characterize and analyze the results. Response Surface Methodology using D-optimum custom design approach was utilized to generate the models and optimize the input parameters. A globule nanostructured and nanoporous coating of about 25.2 µm thick, containing mainly Ca, O, and K were ascertained. Further XRD analysis confirmed the deposition of biocompatible oxides (HA, CaZrO3, and ZrO2) and hard ZrC coating on the Zr67Cu11Ni10Ti9Be3 BMG surface. A significant improvement in cell viability was observed in the HA electro-discharge... [more]

Models and codes that were used in this work. Please read the simulation instruction.

In this study, velocimetry and statistical analyses were conducted on a swirling fluidized bed. A bed of spherical particles (4 mm) was fluidized by using an annular distributor covered with mesh. The angles of rectangular blades in the distributor were set at 30°, 45°, 60°, 75° and 90°, and the cell size of the mesh cover was 2.5 × 2.5 mm2. The weight was varied from 500 to 1250 g and the effect of each variable on bed velocity response was quantified through velocimetry and statistical analysis. The statistical analysis was conducted using NCSS statistical software. The blade angle, bed weight and superficial velocity for 4 mm particles were statistically optimized at 750 g, 58.26° and 1.45 m/s, respectively. On the experimental side, these parameters have been optimized at 750 g, 60° and 1.41 m/s, respectively. A small difference of 1.74° was noticed in experimental and statistical predictions for the blade angle. The bed weights and superficial velocities were found to be same in b... [more]

The SMx (x = 12, 8, or D) universal solvent models are implicit solvent models which using electronic structure calculations can compute solvation free energies at 298.15 K. While solvation free energy is an important thermophysical property, within the thermodynamic modeling of phase equilibrium, limiting (or infinite dilution) activity coefficients are preferred since they may be used to parameterize excess Gibbs free energy models to model phase equilibrium. Conveniently, the two quantities are related. Therefore the present study was performed to assess the ability to use the SMx universal solvent models to predict limiting activity coefficients. Two methods of calculating the limiting activity coefficient where compared: (1) the solvation free energy and self-solvation free energy were both predicted and (2) the self-solvation free energy was computed using readily available vapor pressure data. Overall the first method is preferred as it results in a cancellation of errors, speci... [more]

Channel confluences are of the common structures in fluid transport channels. In this study, a series of numerical simulations were performed, utilizing a 3D code to investigate the reaction of the flow parameters and vortical structure to the variations in flow discharge and its Froude number from both main channel and tributary branch in a T-shape junction. The code was calibrated with the experimental data. Parameters, including the velocity, the turbulence energy, stream surface profile, head losses, and the transverse flow motions, were considered in different situations. It was concluded that increasing the ratio of discharge of flow from side-channel to the main channel (Q*) increased the area and power of the recirculation zone, as well as the width of separation plate downstream of the confluence, while it reduced the area of the stagnation zone (or the wake vortex) within the side-channel. It was also indicated that increasing the discharge ratio from side-channel resulted in... [more]

A compound droplet with its single inner droplet appears in a broad range of applications and has received much attention in recent years. However, the role of the inner droplet location on the dynamical behaviors of the compound droplet is still not completely understood. Accordingly, the present study numerically deals with the eccentricity of the compound droplet affecting its colliding behaviors with the other droplet in a simple shear flow. The solving method is a front-tracking technique that treats the droplet interface as connected elements moving on a rectangular fixed grid. Initially, two compound droplets assumed circular are placed at a distance symmetrically to the domain center and they come into contact, because of the shear flow, when time progresses. During the collision process, the inner droplet that is initially located at a distance to its outer droplet center circulates around this center. It is found that this rotation also contributes to the formation of the col... [more]

In Mexico, there are regions where the temperature drops below the minimum threshold for tomato cultivation (10 °C), requiring the implementation of auxiliary equipment to heat greenhouse air. The objective of this work was to estimate the energy consumption necessary to maintain climate requirements of a greenhouse located in Texcoco, State of Mexico, by using a model of energy balance implemented on Computational Fluid Dynamics (CFD) simulations. The temperature prediction relied on a numerical model based on CFD, proposing a benchmarking on the position and direction of the heater to estimate its effect on the thermal distribution. Results indicated that heater operation on January 2019, a power of 85.56 kW was needed to keep the greenhouse at 12 °C. Also, simulations indicated that electric heater used was not enough to get a homogeneous temperature inside the greenhouse. To achieve well-distributed thermal conditions, it was necessary to consider both the direction and position of... [more]

A microbial fuel cell (MFC) is a potentially viable renewable energy option which promises effective and commercial harvesting of electrical power by bacterial movement and at the same time also treats wastewater. Microbial fuel cells are complicated devices and therefore research in this field needs interdisciplinary knowledge and involves diverse areas such as biological, chemical, electrical, etc. In recent decades, rapid strides have taken place in fuel cell research and this technology has become more efficient. For effective usage, such devices need advanced control techniques for maintaining a balance between substrate supply, mass, charge, and external load. Most of the research work in this area focuses on experimental work and have been described from the design perspective. Recently, the development in mathematical modeling of such cells has taken place which has provided a few mathematical models. Mathematical modeling provides a better understanding of the operations and t... [more]

This paper focuses on the numerical modeling of the effect of the height of a combustion chamber on the development of a reference calorimeter whose objective is to measure the calorific value of natural gas. The impacts of temperature, velocity, and mass fraction on the exhaust gases were evaluated by varying the height of the combustion chamber. The eddy dissipation concept (EDC) approach was used to model combustion with two different chemical kinetic mechanisms: one with three steps, called the three-step mechanism defined by default in the software used, and second skeletal model, which consists of 41 steps, through the ChemKin-import file with 16 species. The main result of this study is the selection of a combustion chamber height for the reference calorimeter that produces the best performance in the combustion process, which is 70 mm, as well as the main differences in using a three-step mechanism and a skeletal model to simulate an oxy-fuel combustion reaction.