Open-Source CFD Simulations of Liquid–Liquid Flow in the Annular Centrifugal Contactor

Simulation of the fluid dynamics of solvent extraction in centrifugal contactors requires advanced models to account for complex physical phenomena including turbulent free-surface flow and liquid-liquid dispersion physics. The use of an open-source computational fluid dynamics (CFD) framework allows for implementation of advanced models not feasible in commercial CFD applications. The open-source CFD package OpenFOAM has been used to simulate turbulent, multiphase flow in the annular centrifugal contactor, including simulations of the mixing zone (annular region), and of the coupled operation of the mixing and separation (rotor interior) zones. These simulations are based on the Volume of Fluid (VOF) methodology along with Large Eddy Simulation (LES) for turbulence. The results from these simulations compare favorably with previous simulations using a commercial CFD tool and with available experimental data. They also give insight into the requirements for more advanced multiphase models needed to accurately capture flows in these devices.     

Computational fluid dynamics modeling of immobilized photocatalytic reactors for water treatment

A computational fluid dynamics (CFD) model for the simulation of immobilized photocatalytic reactors used for water treatment was developed and evaluated experimentally. The model integrated hydrodynamics, species mass transport, chemical reaction kinetics, and irradiance distribution within the reactor. The experimental evaluation was performed using various configurations of annular reactors and ultraviolet lamp sizes over a wide range of hydrodynamic conditions (350 < Re < 11,000). The evaluation showed that the developed CFD model was able to successfully predict the photocatalytic degradation rate of a model pollutant in the analyzed reactors. In terms of hydrodynamic models, the results demonstrated that the laminar model performs well for systems under laminar flow conditions, whereas the Abe‐Kondoh‐Nagano low Reynolds number and the Reynolds stress turbulence models give accurate predictions for photoreactors under transitional or turbulent flow regimes. The performed analysis confirmed that degradation rates of organic contaminants in immobilized photocatalytic reactors are strongly limited by external mass transfer; as a consequence, the degradation prediction capability of the CFD model is largely determined by the external mass transfer prediction performance of the hydrodynamic models used. © 2010 American Institute of Chemical Engineers AIChE J, 2011     

CFD predictions of flow near impeller blades in baffled stirred vessels: Assessment of computational snapshot approach

The present article summarizes simulations of turbulent flow generated by a Rushton turbine (six blades with disc) and a downflow pitched blade turbine (four blades, 45° inclined) using a computational snapshot approach. The computational snapshot approach proposed by Ranade and Dommeti was extended and generalized to suit impellers of any shape. The approach was implemented using a commercial CFD code, FLUENT (Fluent Inc., USA). Mean flow and turbulence characteristics were computed by solving the Reynolds averaged Navier-Stokes equations combined with the standard k - l turbulence model. The QUICK discretization scheme (with SUPERBEE limiter function) was used to discretize all the governing equations. Preliminary numerical experiments were carried out to identify adequate grid resolution. The predicted results were compared with the comprehensive data set available in the literature. Simulated results show a pair of trailing vortex behind the blades of a turbine. The results were also compared quantitatively in the near-impeller region with the published experimental data and published simulated results using other approaches. The simulations have captured most of the key features of near-impeller flows with sufficient accuracy. The results and conclusions drawn from this study will have important implications for extending the applicability of CFD models to simulate complex stirred reactors.     

CFD modeling of a headbox with injecting dilution water in a central step diffusion tube☆

For engineering applications of water dilution controlling system,the fluid dynamics of a mixed flow was studied with computational fluid dynamics(CFD) simulations and self-designed experimental set-up.In order to examine the predictability of CFD model for the headbox in industrial scale,two pulp suspensions before mixing were treated as homogeneous flows separately.Standard k-ε turbulence models with the mass diffusion in turbulent flows-species transport approach were applied in the simulations.A numerical simulation of this headbox model was analyzed with semi-implicit method for pressure linked equations scheme with pressure–velocity coupling.Results show that the model can predict hydrodynamic characteristics of headbox with injecting dilution water in a central diffusion tube,and the distribution of water content at the outlet of the slice lip is ideally normal at different speeds.     

Turbulence modelling of multiphase flow in high-pressure trickle-bed reactors

Computational fluid dynamics (CFD) has been used as a successful tool for single-phase reactors. However, fixed-bed reactors design depends overly in empirical correlations for the prediction of heat and mass transfer phenomena. Therefore, the aim of this work is to present the application of CFD to the simulation of three-dimensional interstitial flow in a multiphase reactor. A case study comprising a high-pressure trickle-bed reactor (30 bar) was modelled by means of an Euler-Euler CFD model. The numerical simulations were evaluated quantitatively by experimental data from the literature. During grid optimization and validation, the effects of mesh size, time step and convergence criteria were evaluated plotting the hydrodynamic predictions as a function of liquid flow rate. Among the discretization methods for the momentum equation, a monotonic upwind scheme for conservation laws was found to give better computed results for either liquid holdup or two-phase pressure drop since it reduces effectively the numerical dispersion in convective terms of transport equation.After the parametric optimization of numerical solution parameters, four RANS multiphase turbulence models were investigated in the whole range of simulated gas and liquid flow rates. During RANS turbulence modelling, standard k-ε dispersed turbulence model gave the better compromise between computer expense and numerical accuracy in comparison with both realizable, renormalization group and Reynolds stress based models. Finally, several computational runs were performed at different temperatures for the evaluation of either axial averaged velocity and turbulent kinetic energy profiles for gas and liquid phases. Flow disequilibrium and strong heterogeneities detected along the packed bed demonstrated liquid distribution issues with slighter impact at high temperatures.     

CFD simulation of stirred tanks: Comparison of turbulence models. Part I: Radial flow impellers

A critical review of the published literature regarding the computational fluid dynamics (CFD) modelling of single‐phase turbulent flow in stirred tank reactors is presented. In this part of review, CFD simulations of radial flow impellers (mainly disc turbine (DT)) in a fully baffled vessel operating in a turbulent regime have been presented. Simulated results obtained with different impeller modelling approaches (impeller boundary condition, multiple reference frame, computational snap shot and the sliding mesh approaches) and different turbulence models (standard k ? ε model, RNG k ? ε model, the Reynolds stress model (RSM) and large eddy simulation) have been compared with the in‐house laser Doppler anemometry (LDA) experimental data. In addition, recently proposed modifications to the standard k ? ε models were also evaluated. The model predictions (of all the mean velocities, turbulent kinetic energy and its dissipation rate) have been compared with the experimental measurements at various locations in the tank. A discussion is presented to highlight strengths and weaknesses of currently used CFD models. A preliminary analysis of sensitivity of modelling assumptions in the k ? ε models and RSM has been carried out using LES database. The quantitative comparison of exact and modelled turbulence production, transport and dissipation terms has highlighted the reasons behind the partial success of various modifications of standard k ? ε model as well as RSM. The volume integral of predicted energy dissipation rate is compared with the energy input rate. Based on these results, suggestions have been made for the future work in this area.     

CFD simulation of mixing in tall gas-liquid stirred vessel: Role of local flow patterns

In this work, we have used the computational fluid dynamics (CFD)-based models to investigate the gas-liquid flows generated by three down-pumping pitched blade turbines. A two-fluid model along with the standard k-ε turbulence model was used to simulate the dispersed gas-liquid flow in a stirred vessel. Appropriate drag corrections to account for bulk turbulence [Khopkar and Ranade, 2005. CFD simulation of gas-liquid flow in a stirred vessel: VC, S33 and L33 flow regimes. A.I.Ch.E. Journal, accepted for publication] were developed to correctly simulate different flow regimes. The computational snapshot approach was used to simulate impeller rotation and was implemented in the commercial CFD code, FLUENT4.5 (of Fluent. Inc., USA). The computational model has successfully captured the flow regimes as observed during experiments. The particle trajectory simulations were then carried out to examine the influence of the different flow regimes on the circulation time distribution. The model predictions were verified by comparing the predicted results with the experimental data of [Shewale and Pandit, 2006. Studies in multiple impeller agitated gas-liquid contactors. Chemical Engineering Science 61, 489-504]. The computational model and results discussed in this study would be useful for explaining the implications local flow patterns on the mixing process and extending the applications of CFD models for simulating large multiphase stirred reactors.     

A coupled CFD-Monte Carlo method for simulating complex aerosol dynamics in turbulent flows

A coupled computational fluid dynamics (CFD)-Monte Carlo method is presented to simulate complex aerosol dynamics in turbulent flows. A Lagrangian particle method-based probability density function (PDF) transport equation is formulated to solve the population balance equation (PBE) of aerosol particles. The formulated CFD-Monte Carlo method allows investigating the interaction between turbulence and aerosol dynamics and incorporating individual aerosol dynamic kernels as well as obtaining full particle size distribution (PSD). Several typical cases of aerosol dynamic processes including turbulent coagulation, nucleation and growth are studied and compared to the sectional method with excellent agreement. Coagulation in both laminar and turbulent flows is simulated and compared to demonstrate the effect of turbulence on aerosol dynamics. The effect of jet Reynolds (Re_j) number on aerosol dynamics in turbulent flows is fully investigated for each of the studied cases. The results demonstrate that Re_j number has significant impact on a single aerosol dynamic process (e.g., coagulation) and the simultaneous competitive aerosol dynamic processes in turbulent flows. This newly modified CFD-Monte Carlo/PDF method renders an efficient method for simulating complex aerosol dynamics in turbulent flows and provides a better insight into the interactions between turbulence and the full PSD of aerosol particles.

Copyright © 2017 American Association for Aerosol Research     

Experiments and mathematical models of methane flames and explosions in a complex geometry

The paper focuses on the application of mathematical modeling of methane turbulent combustion in a complex geometry and on the choice of parameters of one-step and two-step chemical kinetics models. Parameters of chemical kinetics have a profound influence on the correct implementation of the combustion mathematical model used in the CFD (computational fluid dynamics) simulation of the methane-air mixture explosion in a family house. Results are compared with experimental measurements.     

Applying Reaction Kinetics to Pseudohomogeneous Methanation Modeling in Fixed-Bed Reactors

Reactor simulations can reduce the effort when designing fixed-bed reactors for methanation processes. Several microkinetic models were developed under a variety of operating conditions. However, most production-scale fixed-bed methanation processes exceed the temperature range in which these kinetic models were obtained. In addition, heat and mass transport limitations strongly influence the reaction kinetics. In this work, microkinetic rate equations for CO and CO₂ methanation were analyzed with respect to their suitability for high-temperature, pseudohomogeneous reactor modeling. The best-suited kinetic model was fitted to the operating conditions and validated by means of CFD simulations. It is shown that the simulations match the experimental data for various operating conditions.     

Performance of stress-transport models in the prediction of particle-to-fluid heat transfer in packed beds

Computational fluid dynamics (CFD) as a simulation tool allows obtaining a more complete view of the fluid flow and heat transfer mechanisms in packed bed reactors, through the resolution of 3D Reynolds averaged transport equations, together with a turbulence model when needed. This tool allows obtaining mean velocity and temperature values as well as their fluctuations at any point of the bed. An important problem when a CFD modeling is performed for turbulent flow in a packed bed reactor is to decide which turbulence model is the most accurate for this situation. Turbulence models based on the assumption of a scalar eddy viscosity for computing the turbulence stresses, so-called eddy viscosity models (EVM), seem insufficient in this case due to the big flow complexity. The use of models based on transport equations for the turbulence stresses, so-called second order closure modeling or Reynolds stress modeling (RSM), could be a better option in this case, because these models capture more of the involved physics in this kind of flow.To gain insight into this subject, a comparison between the performance in flow and heat transfer estimation of RSM and EVM turbulence models was conducted in a packed bed by solving the 3D Reynolds averaged momentum and energy equations. Several setups were defined and then computed. Thus, the numerical pressure drop, velocity, and thermal fields within the bed were obtained. In order to judge the capabilities of these turbulence models, the Nusselt number (Nu) was computed from numerical data as well as the pressure drop. Then, they were compared with commonly used correlations for parameter estimations in packed bed reactors. The numerical results obtained show that RSM give similar results as EVM for the cases checked, but with a considerably larger computational effort. This fact suggests that for this application, even though the RSM goes further into the flow physics, this does not lead to a relevant improvement in parameter estimation when compared to the performance of EVM models used.     

Simulation of fine particle formation by precipitation using computational fluid dynamics

The 4‐environment generalized micromixing (4‐EGM) model is applied to describe turbulent mixing and precipitation of barium sulfate in a tubular reactor. The model is implemented in the commercial computational fluid dynamics (CFD) software Fluent. The CFD code is first used to solve for the hydrodynamic fields (velocity, turbulence kinetic energy, turbulent energy dissipation). The species concentrations and moments of the crystal size distribution (CSD) are then computed using user‐defined transport equations. CFD simulations are performed for the tubular reactor used in an earlier experimental study of barium sulfate precipitation. The 4‐EGM CFD results are shown to compare favourably to CFD results found using the presumed beta PDF model. The latter has previously been shown to yield good agreement with experimental data for the mean crystal size at the outlet of the tubular reactor.     

The influence of an anisotropic Langevin dispersion model on the prediction of micro- and nanoparticle deposition in wall-bounded turbulent flows

This paper deals with the issues of stochastic dispersion models and associated best practice responses for the investigation of micro- and nanoparticle deposition in turbulent flows. For such applications, Reynolds averaged turbulence models are widely used in combination with particle Lagrangian tracking, due to their relative simplicity and computational efficiency. Such approaches imply to generate the instantaneous velocity of the fluid at particle location to reproduce the effect of turbulence on particle transport. The default dispersion model used in most CFD codes is an eddy lifetime model, which frequently overestimates the deposition rates. In this work, a simple method is proposed to implement a three-dimensional stochastic dispersion model based on the Langevin equation in the Fluent^® commercial code. Comparisons are provided between this model, complemented by the simulation of Brownian effects, and available numerical data obtained using either an eddy lifetime model or a simple Langevin model. Computations are carried out in horizontal and vertical channel flows and in circular pipe flows as well. The use of the proposed anisotropic Langevin model is shown to improve the accuracy of deposition prediction in the whole range of particle inertia.     

Numerical Simulation on Gas-Solid Two-Phase Turbulent Flow in FCC Riser Reactors(Ⅱ) Numerical Simulation on the Gas-Solid Two-Phase Turbulent Flow

Numerical simulation on the flow,heat transfer and cracking reactions in commercial fluid catalyticcracking(FCC)riser reactors were carried out employing the developed turbulent gas-solid two-phase flow-reac-tion model for FCC riser reactors given in Part Ⅰ of the present paper.Detailed information about the turbulentflow fields in the riser reactor obtained revealed the basic characteristics of the gas-solid two-phase turbulentflows when heat transfer and catalytic cracking reactions were co-existing in the riser.Results showed that thedistributions of the flow,the turbulence kinetic energy and the catalyst particle concentration are not uniform inthe axial,radial and tangential directions.The most complicated part of the riser reactor is the feed injectingzone.The complicated configuration of the turbulent gas-solid two-phase flows would exert a great influence onthe results of interphase heat transfer and cracking reactions.     

Deposition of SiO 2 Nanoparticles Produced in a Turbulent H 2 /Om2 Flame

Measurements and simulations of an industrial outside vapor deposition process as used for the manufacture of optical wave guides were performed. Deposition efficiencies, flame temperatures, and gas velocities were measured. The hydrogen flame reaction was modeled by calculating the turbulent flow including a combustion model and using a computational fluid dynamics (CFD) solver to compute flow velocities, turbulence and temperatures in the flame. These results were compared with experimental data and reasonable agreement was found. The produced SiO ₂ particles with predefined size were tracked through the flow field and it was determined whether they hit the surface of the cylindrical target or pass it.

Three flame configurations were investigated and the model could predict well the trends of the deposition efficiencies for the different flames. The differences in flame velocities and turbulence levels for the different configurations assisted the explanation of the performances of the flames. Turbulence levels were different for the three flames and it was concluded that for turbulent deposition processes the thermophoretic force that drives particles towards colder surfaces is less important than for laminar deposition processes.     

Experimental and numerical study of stratified viscous oil–water flow

Stratified two-phase flows of oil and water are important to the energy industry, and models capable of predicting this type of flow are primordial. Many studies focus on fluids with low viscosity, but a high viscosity oil in the mixture significantly changes its behavior. We gathered experimental data of pressure drop, volumetric fractions, and flow-pattern data of a stratified liquid–liquid flow with high viscosity ratio. In addition, a wire-mesh sensor provided tomographic views of the flow. The data were compared with computational fluid dynamics (CFD) models using OpenFOAM and a one-dimensional model. CFD simulations used an interface capturing method, and turbulence damping was introduced to avoid high eddy viscosity at the interface region. Reynolds Average Navier–Stokes and large eddy simulations were used to account for turbulence, and they showed significant differences. The comparisons showed good overall results for pressure drop, volumetric fractions, and phase distributions between CFD and experiments.     

Computational fluid dynamics simulations of pressure drop and heat transfer in fixed bed reactor with spherical particles

Fixed bed reactors are among the most important equipment in chemical industries as these are used in chemical processes. An accurate insight into the fluid flow in these reactors is necessary for their modeling. The pressure drop and heat transfer coefficient have been studied for the fixed bed reactor with tube to particle diameter ratio (N) of 4.6 and comprising 130 spherical particles using computational fluid dynamics (CFD). The simulations were carried out in a wide range of Reynolds number: 3.85≤Re≤611.79. The RNG k-ɛ turbulence model was used in the turbulent regime. The CFD results were compared with empirical correlations in the literature. The predicted pressure drop values in laminar flow were overestimated compared with the Ergun’s [27] correlation and underestimated in the turbulent regime due to the wall friction and the flow channeling in the bed, respectively. It was observed that the CFD results of the pressure drop are in good agreement with the correlations of Zhavoronkov et al. [28] and Reichelt [29] because the wall effects have been taken into account in these correlations. Values of the predicted dimensionless heat transfer coefficient showed better agreement with the Dixon and Labua’s [32] correlation. This is explained by the fact that this correlation is a function of the particle size and shape in the bed.     

A hybrid CFD—reaction engineering framework for multiphase reactor modelling: basic concept and application to bubble column reactors

The coupling of turbulent mixing and chemical phenomena lies at the heart of multiphase reaction engineering, but direct CFD approaches are usually confronted with excessive computational demands. In this hybrid approach, the quantification of mixing is accomplished through averaging the flow and concentration profiles resulting from a CFD flow field calculation and a computational (“virtual”) tracer experiment. Based on these results, we construct a mapping of the CFD grid into a generalised compartmental model where the chemistry calculations can be efficiently carried out. In contrast to the empirical models used in the residence time distribution (RTD) approach, the compartmental model in this methodology, owning to its CFD origins, retains the essential features of the equipment geometry and flow field. A procedure for extracting the mixing information from k-ε based CFD codes is outlined, but the main concept of the approach is not restricted to any particular type of turbulence modelling, and will therefore benefit from future developments. A phenomenological model of mass transfer and chemical reaction, based on the penetration theory, is employed to simulate the interfacial phenomena in gas-liquid reactors, and a study of CO₂ absorption into alkali solution is presented to demonstrate the method.