This work presents guidelines for controlling and intensifying mixing in oscillatory opposed-jet mixers, focusing on Confined Impinging Jets (CIJs) as a model system where flow behavior is primarily governed by oscillatory parameters, decoupled from geometric complexity. Computational Fluid Dynamics (CFD) simulations were used to investigate the effects of oscillation amplitude and frequency on mixing. The results show that at high amplitudes, mixing is robust across a broad frequency range, as energy injection is sufficient to promote vortex formation and their propagation to the reactor's outlet. At low amplitudes, mixing is highly sensitive to the oscillation frequency and occurs only near the resonance frequency, the specific frequency at which the flow's response to the applied oscillation is maximized. At low amplitude, lower frequencies fail to inject sufficient energy, while higher frequencies promote flow segregation. Remarkably, effective vortex propagation and mixing were ac... [more]

To produce complex injectable formulations, it is imperative that the contents of the formulation are not damaged during processing. Some formulations require the removal of excess solvent often through evaporation. Wiped Film Evaporators can be applied for these scenarios, since they can operate at relatively low temperatures with mass transfer being promoted through a large surface area. This is created by wiping the liquid against the inner heated wall of the equipment, with the proper operation requiring, as much as possible, a stable and continuous liquid film. In some cases, however, depending on operating conditions or physical properties of the materials, film ruptures and wetting/de-wetting dynamics are observed, and in more severe situations the liquid is dispersed in isolated globules and drops. These are undesirable situations of operation, where it is not possible to guarantee an optimal and homogenous heat and mass transfer. In this work, Computational Fluid Dynamic (CFD)... [more]

Electrochemical reduction of CO2 (ERCO2) in gas diffusion electrode (GDE)-based electrolyzers represents a potential strategy for global decarbonization, achieving simultaneously the valorization of this abundant carbon resource. While significant progress has been achieved in enhancing CO2 conversion in these systems, further advances are required to enable their practical implementation at the industrial scale. Physics-based simulations offer a powerful tool to guide the optimization of design and operating parameters as well as for the efficient scale-up of CO2 electrolyzers. In this work, we have developed a three-dimensional multiphysics model of the cathodic compartment of a GDE electrolyzer for ERCO2 to formate. For that purpose, the software COMSOL Multiphysics has been used. The model is experimentally validated, confirming its accuracy at reproducing current density and Faradaic efficiency at cathode potentials in the range -1.2 V and -1.7 V. Moreover, kinetic parameters are... [more]

Mathematical models play a central role in biopharmaceutical manufacturing, especially within the Quality by Design framework. For these models to be effectively used in optimization tasks, they must be both reliable and capable of delivering results in an affordable computational time. This work proposes a strategy to model aggregate formation during viral inactivation in the context of monoclonal antibody downstream processing. These units often display mixing-sensitive behavior because aggregation kinetics is controlled by local pH, whose spatial heterogeneities arise from titrant addition at a defined feed point. To address this challenge, compartment models (CMs) are employed. This modeling approach captures spatial inhomogeneities within the unit by leveraging flow-exchange information derived from a single steady-state Computational Fluid Dynamics (CFD) simulation involving only the solution of mass, momentum and turbulence equations. Results obtained by comparing compartment mo... [more]

Thermal management and heat transfer optimization remain central challenges in next-generation concentrated solar power (CSP) systems employing solid particles for thermal energy storage and heat transfer. Conventional particle receiver concepts, such as fluidized beds and falling particle curtains are constrained by limited particle-wall contact, flow instabilities, and restricted operating temperature. This work presents a combined computational and experimental investigation of a gravity-driven dense-phase moving packed bed receiver featuring a flat conduit geometry and sub-millimeter particles. A multiphase modeling framework is developed and validated against pressure-drop measurements and particle velocity data obtained from dedicated experimental setups. The validated model is subsequently used to quantify dense-flow stability and thermal performance under indirect heating conditions. Results demonstrate stable dense-phase operation with particle volume fractions of approximatel... [more]

Hydrogen is increasingly recognized as a vital energy carrier for a sustainable future. Among the various methods for hydrogen production, alkaline water electrolysis (AWE) stands out as a well-established and commercially viable option. However, their more effective deployment requires more advanced, portable, and scalable designs. This study explores systematic model-based shape optimization of the next generation AWE based on computational fluid dynamic (CFD) aimed to enhance the hydrodynamics and electrochemical performance. Several design geometries and arrangements were proposed including flow baffles to enhance hydrodynamic and facilitate detachment of oxygen and hydrogen bubbles. The findings indicate that the optimal design and location of the baffles improve fluid mixing and enhance bubble detachment, resulting in a more uniform electrolyte distribution and decreased concentration polarization. Several key performance indicators were considered to analyse the performance of p... [more]

Cryogenic fuel tanks used in ships are continuously subjected to heat ingress and motions which affect the thermal behavior of the fluid inside the tanks. In this study, the ullage space of a liquid hydrogen (LH2) tank subjected to heat ingress and periodic rolling motion is analyzed using Computational Fluid Dynamics (CFD). A two-dimensional transient model utilizing the dynamic mesh approach is created to represent the ullage space of a partially filled LH2 tank. Three cases are studied where the properties of the thermal insulation of the tank model are varied, resulting in a different heat ingress for each case. A low-frequency motion is applied to the model domain, which induces mixing of temperature layers and cooling due to vapor contact with wetted walls. After 60 s of tank motion, most mixing is observed in the case with the smallest heat ingress, whereas in the cases with larger heat ingress and, consequently, larger thermal and density gradients, separation into a warmer and... [more]

The scale-up of processes with complex fluid flow presents significant challenges in process engineering, particularly in fermentation. Computational fluid dynamics (CFD) is a crucial tool for accurately modelling the hydrodynamic environment in bioreactors and understanding the effects of scale-up. This study utilizes Higher Order SVD (HOSVD), which is the multidimensional extension of Singular Value Decomposition (SVD), to identify the dominant structures (modes) of fluid flow in CFD data of fermentation process simulations. Similarly to Proper Orthogonal Decomposition (POD), also based on SVD, this method can be used to identify the dominant structures of fluid flow, and additionally explore the scale parameter space. As a first test case, we examined five scales of a reciprocally shaken flask bioreactor, from 125 mL to 10 L, specified using basic empirical scale-up rules. Results indicate a common set of spatial modes across all scales, thus confirming that the scale-up method assu... [more]

The climate crisis continues to grow as an existential threat. Establishing reliable energy resources that are renewable and zero-carbon emitting is a critical endeavour. Hydrogen has emerged as one such critical resource due to its high gravimetric energy density and near-abundant availability. However, it suffers from low volumetric energy density and is incredibly challenging to store and transport. The metal hydride, a solid-state storage method, provides a viable solution to the current limitations. Storage is achieved through the chemical absorption of hydrogen into a porous metal alloy’s sublattice. But its challenging thermodynamic functionality leaves a gap between the ideal storage capacity that current industry requires and the limited capacity that reusable metal hydrides currently provide. This work used mathematical modelling to determine optimal operating conditions for a metal hydride in order to maximise hydrogen storage capacity. Computational fluid dynamics is used t... [more]

Compartmental models are widely used to simplify the analysis of complex fluid dynamics systems, yet subjective compartment definitions and computational constraints often limit their applicability. The CompArt algorithm introduces an AI-driven framework that automates compartmentalization in Computational Fluid Dynamics (CFD) simulations, optimizing both accuracy and efficiency. By leveraging unsupervised clustering techniques such as Agglomerative Clustering, CompArt identifies coherent flow regions based on velocity and turbulent kinetic energy dissipation rate, ensuring a data-driven, physically consistent segmentation. The methodology integrates a connectivity-based clustering strategy, where compartments are dynamically optimized using the Silhouette score and adjacency matrix. This approach enables the reduction of high-resolution 3D CFD simulations into a network of interconnected sub-systems, significantly lowering computational costs while preserving system heterogeneity. The... [more]

Microfluidic mixing has gained popularity in the Pharmaceutical Industry due to its application in the field of Nano-based Drug Delivery Systems (DDS). The flow conditions in Microfluidic mixers enable very efficient mixing conditions, which are crucial for the production of Nanoparticles by Flash Nanoprecipitation (FNP), as it enables reproducible production of particles with low-size variability. Mixer geometry is one of the most determinant factors, as it largely determines the flow patterns and the degree of contact between the two mixing streams. In this paper, a shape optimization methodology using Computational Fluid Dynamics (CFD) and Bayesian optimization is applied to the toroidal micromixer design, considering three different operating conditions. It consists of first defining a geometry solution space and then using Multi-Objective Bayesian optimization to explore the different designs. Mixer performance is evaluated with CFD simulations and two objective functions are cons... [more]

In this work, a Claus reaction furnace was analyzed in a sulfur recovery unit (SRU) of the Abadan Oil Refinery where the combustion operating temperature is important since it ensures optimal performance in the reactor, this study focused on temperature of control of 1400, 1500 and 1600 K and excess air of 10, 20 and 30% to improve the reaction yield and H2S conversion. The CFD simulation was carried out in Ansys Fluent in transitory state and in 3 dimensions, considering turbulence model ? -e standard, energy model with transport by convention and mass transport with chemical reaction using the Arrhenius Finite – rate/Eddy dissipation model for a Kinetic model of destruction of acid gases H2S and CO2, obtaining a good approximation with experimental results of industrial process of the Abadan Oil Refinery, Iran. The percentage difference between experimental and simulated results varies between 0.5 to 5 % depending on species. The temperature of 1600 K and with excess air of 30% was t... [more]

Integrated Carbon Capture and Conversion (ICCC) technologies offer an efficient alternative to conventional Carbon Capture, Utilization, and Storage (CCUS) methods by simultaneously capturing and converting CO2 into value-added chemicals. Dual-function materials (DFMs) are particularly promising due to their capability to integrate adsorption and catalysis in a single step, thereby reducing both energy consumption and associated costs. This study models the dynamic behavior of CO2 adsorption within a laboratory-scale packed-bed reactor employing DFMs. The mathematical model incorporates momentum, mass, and heat transfer equations, implemented using COMSOL Multiphysics v5.6, and evaluates various axial dispersion models (ADMs) and mass transfer coefficients (MTCs). The results indicate that the Rastegar-Gu ADM, combined with an MTC of 8.3 × 10-2 s-1, provides the most accurate representation of breakthrough and saturation times, as well as the total quantity adsorbed. Furthermore, relat... [more]

Proton Exchange Membrane (PEM) fuel cells are gaining traction in automotive applications due to their efficiency and environmental benefits, but they face challenges such as high costs, degradation rates, and limited hydrogen availability. To address these issues, novel operational methods have been developed, focusing on customized designs rather than traditional uniform configurations. These advancements include the variable temperature flow field, which maintains high relative humidity without external humidification by leveraging internally generated water and heat, and graded catalyst loading, which enhances current density distribution. Additionally, complex flow fields have been designed using 3D metal printing to mitigate liquid water accumulation. These innovations have shown significant performance improvements, particularly when combined, demonstrating a 260% increase in current density at 0.6 V. These advancements hold promise for overcoming the limitations of conventional... [more]

Temperature regulating in liquid tanks is critical in the chemical industry and conventionally relies on sensor feedback. However, due to the complex thermo-hydrodynamics, unsensed local temperatures can deviate from desired thresholds, underscoring the need for improved tank temperature modeling. The absence of internal thermal or flow data, however, poses significant challenges for the development and validation of effective control strategies. In this study, a virtual model for regulating liquid tank temperature was developed using computational fluid dynamics (CFD). Adaptions were made mainly by involving (1) a simple on-off mechanism of feeding based on a virtual sensor to achieve temperature within the acceptable range and (2) the imposition of unfavorable temperatures on the walls representing ambient influences. Leveraging this virtual system, several new cases were simulated. The simulation results highlighted pronounced temperature non-uniformity, with discrepancies exceeding... [more]

This study presents a numerical simulation of the liquid-vapor (L-V) equilibrium stage in a sieve plate distillation column using the Smoothed Particle Hydrodynamics (SPH) method. To simulate the equilibrium stage, periodic temperature boundary conditions were applied. The column design was carried out in Aspen One, considering an equimolar benzene-toluene mixture and an operating pressure ensuring a condenser cooling water temperature of 120°F. The Chao-Seader thermodynamic model was employed for property calculations. Key outputs included liquid and vapor velocities per stage, mixture viscosity and density, operating pressure, and column diameter. The geometry of the distillation column stage and sieve plate was developed using SolidWorks, and Computational Fluid Dynamics (CFD) simulations were performed using the DualSPHysics code. The results demonstrate the influence of sieve plate design on velocity and temperature distributions within the stage, providing insights for enhancing... [more]

This study explores multiphase flow dynamics with a focus on the annular flow regime using Computational Fluid Dynamics (CFD) simulations. The methodology included defining the physical model, generating the computational mesh, and analyzing flow patterns. The Volume of Fluid (VOF) model captured fluid interactions, while the k-? SST turbulence model ensured accurate flow predictions. Simulations examined mixture density behavior and identified optimal configurations. A dataset was generated and analyzed using k-means clustering to classify flow patterns effectively. The results demonstrate the reliability of this approach for improving multiphase flow systems, with applications in oil-water processes.

Pillow-plate heat exchangers (PPHEs) represent a viable alternative to conventional shell-and-tube and plate heat exchangers. The waviness of their channels intensifies fluid mixing in the boundary layers and facilitates heat transfer. Applying secondary surface structuring can further enhance the overall thermo-hydraulic performance of PPHEs, thus increasing their competitiveness against conventional heat exchangers. In this work, streamlined secondary structures applied on the PPHE surface were studied numerically to explore their potential in enhancing near-wall fluid mixing. Computational fluid dynamics (CFD) simulations of single-phase turbulent flow in the inner PPHE channel were performed and pressure drop, heat transfer coefficients, and overall thermo-hydraulic efficiency were determined. The simulation results clearly demonstrate a favourable influence of secondary structuring on the heat transfer performance of PPHEs.

Power-to-Ammonia technology offers sustainable pathways for energy storage and chemical production, with fixed-bed reactors being critical components for efficient synthesis. Understanding reactor dynamics under varying conditions is essential for optimizing these systems, particularly when integrated with intermittent renewable energy sources. This study aims to develop and validate a 2D axisymmetric CFD model for analysing the dynamic response of a ruthenium-catalysed ammonia synthesis reactor to thermal perturbations. The model incorporates detailed reaction kinetics, multicomponent mass transport, and heat transfer mechanisms to predict system behaviour under transient conditions. Results reveal that a step increase in wall temperature from 400°C to 430°C enhances NH3 concentration by 136% (from 2.2 to 5.1 vol.%), with rapid system stabilization achieved within 0.5 seconds. The thermals response maintains consistent heat transfer patterns, exhibiting ~400K differentials between inl... [more]

This article studies four dimple shapes: spherical, smoothed-spherical, normal distribution, and error distribution and how they enhance heat transfer on a plate within a plate heat exchanger using computational fluid dynamics. The dimple that showed the greatest efficiency of heat transfer was the normal distribution dimple, giving a temperature increase of 7.5 times of the smoothed-spherical and 15% more than the error distribution dimple shape. This was primarily due to the large increase in the turbulent kinetic energy caused by the eddies created upon the flow over the normal distribution shape. With the normal distribution shape being found to be the most effective in enhancing heat transfer, a layout of multiple normal distribution dimples based on the stage of flow development was also studied. It was found that a fully developed flow resulted in 9.5% more efficiency than half developed flow and 31% more efficient than placing dimples directly next to each other.

Mixing is a critical operation in numerous industrial processes, traditionally performed in agitated tanks to ensure homogenization. Despite its importance, the design of tanks and impellers is often neglected during agitation system selection, resulting in excessive energy consumption and inefficient mixing. To mitigate these challenges, Computational Fluid Dynamics (CFD) serves as a powerful tool for analyzing tank hydrodynamics and quantifying mixing times. CFD employs mathematical models to simulate mass, heat, and momentum transport phenomena within fluid systems. Among the latest advancements in modeling stirred tank hydrodynamics is Smoothed Particle Hydrodynamics (SPH), a mesh-free Lagrangian approach that tracks individual particles characterized by properties such as mass, position, velocity, and pressure. SPH provides significant advantages over traditional mesh-based methods by accurately capturing fluid behavior through particle interactions. In this study, the performance... [more]

Vertical-axis wind turbines (VAWTs) are receiving more and more attention as they involve simple design, cope better with turbulence, and are insensitive to wind direction, which has a huge impact on their cost since a yaw mechanism is not needed. However, VAWTs still suffer from low conversion efficiency. As a result, tremendous efforts are being exerted to improve their efficiency, which mainly focus on two methods, regardless of whether the study is a CFD simulation, a field test, or a lab test experiment. An active approach involves modification of the rotor itself, such as the blade design, the angle, the trailing and leading edges, the inner blades, the chord thickness, the contra-rotating rotor, etc., while the second approach involves passive techniques where the flow is directed to optimally face the downwind rotor by mounting guiding vanes such as a diffuser or other shapes at the upwind position of the rotor. Among all the techniques undertaken, the counter-rotating wind tur... [more]

Ethylene is a crucial precursor for a diverse spectrum of products and services. As global production exceeds 150 million tons annually and is projected to surpass 255 million tons by 2035, the imperative for sustainable and efficient ethylene production becomes increasingly clear. Despite Externally Heated Crackers (EHCs) dominating ethylene production for over a century, they face intrinsic limitations that necessitate transformative solutions, including intense radial thermal gradients, high metal demand, and substantial CO2 emissions. This study employs a robust combination of Computational Fluid Dynamics (CFD) coupled with detailed chemical kinetics to rigorously assess selected configurations of Internally Heated Crackers (IHCs) against the leading EHC designs. Our findings reveal that IHCs exhibit the potential to enhance ethylene output by a factor of 1.66 when compared to EHCs of the same length, diameter, and surface temperature. These results herald a promising era for devel... [more]

Carbon capture is a promising option to mitigate CO2 emissions from existing coal-fired power plants, cement and steel industries, and petrochemical complexes. Among the available technologies, membrane-based carbon capture presents the lowest energy consumption, operating costs, and carbon footprint. In addition, membrane processes have important operational flexibility and response times. On the other hand, the major challenges to widespread application of this technology are related to reducing capital costs and improving membrane stability and durability. To upscale the technology into stacked flat sheet configurations, high-fidelity computational fluid dynamics (CFD) that describes the separation process accurately are required. High-fidelity simulations are effective in studying the complex transport phenomena in membrane systems. In addition, obtaining high CO2 recovery percentages and product purity requires a multi-stage membrane process, where the optimal network configuratio... [more]

Clarifying the process of bridging and plugging slurry during pumping and squeezing can effectively improve the efficiency and accuracy of fractured leakage treatment while minimizing impacts on safety and the environment. In this paper, computational fluid dynamics (CFD) numerical simulation and experimentation (hydrostatic settling method) are combined to evaluate the dynamic settlement process of different types of plugging slurry through sedimentation changes, sedimentation volume, sedimentation velocity and sedimentation height for factors such as viscosity, particle size, density and concentration of plugging slurry. The formula of particle sedimentation velocity is combined to obtain the following: When the viscosity of plugging slurry is more than 30 mPa·s, the particle diameter is 1.5 mm (particle size is half the fracture width), and the particle density is 2.0−2.6 g/cm3; it shows good dispersion and plugging performance under pumping pressure and while holding and squeezing... [more]