Numerical simulation of single bubble motion in ionic liquids

In this work a numerical simulation is studied to investigate the motion of single bubble in ionic liquids using an improved volume-of-fluid (VOF) method. In the improved method, besides the gravity and surface tension, a new drag force is added to the momentum equation in order to describe the gas–liquid interaction in the ionic liquids, which possess some special properties compared with the traditional solvents. The deformation, velocity and equivalent diameter of single bubble rising in three ionic liquids, i.e., bmimBF₄, bmimPF₆ and omimBF₄, are simulated and the calculation results agree well with the experimental data. Furthermore, the detailed velocity fields and pressure fields around the bubbles are predicted with the proposed numerical simulation model. This work is important for understanding the fluid dynamic performance of bubbles in ionic liquids, and could provide a useful tool for designing a bubble column with ionic liquids as its solvents.     

Efficient capture of carbon dioxide with novel mass‐transfer intensification device using ionic liquids

A novel mass‐transfer intensified approach for CO₂ capture with ionic liquids (ILs) using rotating packed bed (RPB) reactor was presented. This new approach combined the advantages of RPB as a high mass‐transfer intensification device for viscous system and IL as a novel, environmentally benign CO₂ capture media with high thermal stability and extremely low volatility. Amino‐functionalized IL (2‐hydroxyethyl)‐trimethyl‐ammonium (S)?2‐pyrrolidinecarboxylic acid salt ([Choline][Pro]) was synthesized to perform experimental examination of CO₂ capture by chemical absorption. In RPB, it took only 0.2 s to reach 0.2 mol CO₂/mol IL at 293 K, indicating that RPB was kinetically favorable to absorption of CO₂ in IL because of its efficient mass‐transfer intensification. The effects of operation parameters on CO₂ removal efficiency and IL absorbent capacity were studied. In addition, a model based on penetration theory was proposed to explore the mechanism of gas–liquid mass transfer of ILs system in RPB. © 2013 American Institute of Chemical Engineers AIChE J, 59: 2957–2965, 2013     

Gas–liquid mass‐transfer properties in CO2 absorption system with ionic liquids

The deficiency of mass‐transfer properties in ionic liquids (ILs) has become a bottleneck in developing the novel IL‐based CO₂ capture processes. In this study, the liquid‐side mass‐transfer coefficients (k_L) were measured systematically in a stirred cell reactor by the decreasing pressure method at temperatures ranging from 303 to 323 K and over a wide range of IL concentrations from 0 to 100 wt %. Based on the data of k_L, the kinetics of chemical absorption of CO₂ with mixed solvents containing 30 wt % monoethanolamine (MEA) and 0–70 wt % ILs were investigated. The k_L in IL systems is influenced not only by the viscosity but also the molecular structures of ILs. The enhancement factors and the reaction activation energy were quantified. Considering both the mass‐transfer rates and the stability of IL in CO₂ absorption system, the new IL‐based system MEA + [bmim][NO₃] + H₂O is recommended. © 2014 American Institute of Chemical Engineers AIChE J, 60: 2929–2939, 2014     

Mass Transfer Analysis of CO2 Capture by PVDF Membrane Contactor and Ionic Liquid

Post‐combustion processes based on ionic liquids (ILs) and membrane contactors are attractive alternatives to traditional systems. Here, a gas stream composed of 15 % CO₂ and 85 % N₂ flowed through the lumen side of a hollow‐fiber membrane contactor containing poly(vinylidene fluoride)‐IL (PVDF‐IL) fibers. The IL 1‐ethyl‐3‐methylimidazolium acetate [emim][Ac] served as an absorbent due to its high chemical absorption and CO₂ solubility. The overall mass transfer coefficient (K_overall), activation energy (E_a), and resistances of the hollow‐fiber membrane were quantified. The K_overall value was one order of magnitude higher than those reported in previous works with conventional solvents, and the E_a was lower than formerly stated values for other solvents. A theoretical simulation was conducted to estimate the operational parameters required for 90 % CO₂ capture and to quantify intensification effects related to CO₂ absorption in a packed column.     

Model development,parameter identification,and simulation of SCP production processes in air lift tower reactors with external loop—II: Extended culture modelling and quasi steady state parameter identification

Yeast was cultivated in extended culture in a bench-scale 275 cm high air lift tower reactor 15 cm dia. with an external loop. Longitudinal dissolved oxygen concentration profiles, substrate and cell mass concentrations in the medium, O₂ and CO₂ concentrations in the gas phase, as well as gas flow rates and liquid recirculation rates were measured. A distributed parameter model was used to describe the cultivation process variation along the column, cell mass, substrate and oxygen balances in the medium, O₂ and CO₂ balances in the gas phase, variation of the volumetric mass transfer coefficient along the column due to bubble coalescence, as well as double substrate Monod kinetics. Based on simulation runs it was assumed that under non limited and oxygen transfer limited growth conditions, the cell mass and substrate concentrations are uniform in the reactor. The simulation was carried out by a hybrid computer. The unknown model parameters (volumetric mass transfer coefficient at the gas entrance, k_La^E, and coalescence factor K_ST) and two kinetic parameter R_Omax and K_O were identified by means of experimental results with quasi steady state simulation methods.     

Modeling of gas–liquid flow in a rotating packed bed using an Eulerian multi-fluid approach

Rotating packed beds (RPBs) are ideal candidates for CO₂ removal from offshore natural gas due to their good mass transfer performance and significant volume savings. This article proposes an Eulerian multi-fluid approach to simulate the gas–liquid flow in RPBs. Three new multiphase drag force models are constructed based on single-phase drag force models for wire mesh packings. Based on the Eulerian multi-fluid approach, a new RPB simulation framework is developed. The predicted results using the new simulation framework with the new drag force models are compared with the experimental data. When using the Kołodziej model and the modified Kołodziej model, the predicted overall liquid holdup shows good agreement with the experimental data with errors less than 20%. In addition, the pressure drop predicted by these three models are reasonable compared with the experimental data. This work lays a foundation for RPB simulation of gas–liquid flow using Eulerian multi-fluid approach.     

Influence of Bubble Bouncing on Mass Transfer and Chemical Reaction

The hydrodynamics of bubbly flows is dominated by bubble‐induced turbulence and bubble‐bubble interactions. Both phenomena influence the gas‐liquid mass transfer as well as the mixing of reactants. If the time scales of mass transfer and mixing are in the same order as the time scales of a parallel‐consecutive reaction, the yield and selectivity will be affected by the local hydrodynamics. An experimental setup is presented that enables the investigation of mass transfer during well‐defined and adjustable bubble collisions. The influence of CO₂ bubble collisions on mass transfer is measured and modeled with a modified Sherwood number correlation. Further visualization of the concentration field in the vicinity of O₂ bubbles by means of laser‐induced fluorescence demonstrates the dependency of mass transfer from a chemical reaction and permits the development of a first model approach.     

Artificial Neural Network modeling of solubility of supercritical carbon dioxide in 24 commonly used ionic liquids

Application of supercritical CO₂ for separation of ionic liquids from their organic solvents or extraction of various solutes from ionic liquid solvents have found great interest during recent years. Knowledge of phase behaviors of the mixtures of supercritical CO₂+ionic liquids is therefore drastic in order to efficiently design such separation processes. In this communication, Artificial Neural Network procedure has been applied to represent the solubility of supercritical CO₂ in 24 mostly used ionic liquids. An optimized Three-Layer Feed Forward Neural Network using critical properties of ionic liquids and operational temperature and pressure has been developed. Application of this model for 1128 data points of 24 ionic liquids show squared correlation coefficients of 0.993 and average absolute deviation of 3.6% from experimental values for calculated/estimated solubilities. The aforementioned deviations show the prediction capability of the presented model.     

CFD simulation of gas and solids mixing in FCC strippers

The gas and solid mixing in fluid catalytic cracking strippers with and without internals were investigated using computational fluid dynamics simulations. The Eulerian–Eulerian two‐fluid model coupled with the modified Gidaspow drag model was used to simulate the gas‐solid flow behavior. The grid independency study and the comparison of 2D and 3D simulations were carried out first. The residence time distribution model and axial dispersion model were utilized to obtain the parameters indicating the back‐mixing degree, such as mean residence time, dimensionless variance and Peclet number of gas and solids. Moreover, the influence of bubble size and gas/solid flow distribution on the mass transfer between the bubble and emulsion phase were also analyzed. The results show that the baffles in the V‐baffle stripper can efficiently enhance the gas and solids mixing, reduce the back‐mixing degree of gas and solids, strengthen the mass transfer between the bubble and emulsion phase, and hence improve the stripping efficiency. © 2011 American Institute of Chemical Engineers AIChE J, 2012     

Effect of ship tilting and motion on amine absorber with structured‐packing for CO2 removal from natural gas

A gas‐liquid Eulerian porous media computational fluid dynamics (CFD) model was developed for an absorber with structured packing to remove CO₂ from natural gas by mono‐ethanol‐amine (MEA). The three‐dimensional geometry of the amine absorber with Mellapak 500.X was constructed to investigate the effect of the tilting and motion experienced on ships and barges for offshore plants. The momentum equation included porous resistance, gas‐liquid momentum exchange, and liquid dispersion to replace structured‐packing by porous media. The mass equation involved mass transfer of CO₂ gas into MEA solution, and one chemical reaction. Parameters of the CFD model were adjusted to fit experimental data measured in the CO₂‐MEA system. As the tilting angle increased, the liquid holdup and effective interfacial area decreased and CO₂ removal efficiency was lowered. The uniformity of liquid holdup deteriorated by 10% for a 3° static tilting, and a rolling motion with 4.5° amplitude and 12 s period, respectively. © 2015 American Institute of Chemical Engineers AIChE J, 61: 4412–4425, 2015     

Dynamic modelling of a bubble column for particle formation via a gas–liquid reaction

This paper presents a dynamic model of a bubble column reactor with particle formation, accomplished by adopting a hybrid CFD-reaction engineering approach. CFD is employed for estimating the hydrodynamics and is based on the two-phase Eulerian–Eulerian viewpoint. The reaction engineering model links the penetration theory to a population balance that includes particle formation and growth with the aim of predicting the average particle size. The model is then applied to the precipitation of CaCO₃ via CO₂ absorption into Ca(OH)₂aq in a draft tube bubble column and draws insight into the phenomena underlying the crystal size evolution.     

Application of extended quadrature method of moments for simulation of bubbly flow and mass transfer in gas‐liquid stirred tanks

In the present paper, two gas‐liquid stirred tanks, one agitated by a radial impeller and another by an axial impeller, are modelled using the open‐source computational fluid dynamic (CFD) package OpenFOAM (open source field operation and manipulation). The combined effect of the bubble break‐up and coalescence in the tank is considered by a population balance model (PBM) called extended quadrature method of moments (EQMOM). The three‐dimensional simulation is made using a multiple reference frame (MRF), a well‐established method for the modelling of mixers. Dispersed gas and bubble dynamics in the turbulent flow are modelled using the Eulerian‐Eulerian approach (E‐E) with mixture k‐epsilon turbulent model and the modified Tomiyama drag coefficient for the momentum exchange. The model is developed to predict the spatial distribution of gas phase fraction, Sauter mean bubble diameter (), number density function (NDF), dissolved oxygen (DO) evolution, and flow structure. The numerical results are compared with experimental data and a fair agreement is achieved. The results of the axial impeller are discussed based on four impeller rotational speeds with different volumetric mass transfer coefficients.     

Oxygen mass transfer coefficient in bubble column slurry reactor with ultrafine suspended particles and neural network prediction

The gas–liquid volumetric mass transfer coefficient was determined by the dynamic oxygen absorption technique using a polarographic dissolved oxygen probe and the gas–liquid interfacial area was measured using dual‐tip conductivity probes in a bubble column slurry reactor at ambient temperature and normal pressure. The solid particles used were ultrafine hollow glass microspheres with a mean diameter of 8.624 µm. The effects of various axial locations (height–diameter ratio = 1–12), superficial gas velocity (u_G = 0.011–0.085 m/s) and solid concentration (ε_S = 0–30 wt.%) on the gas–liquid volumetric mass transfer coefficient k_La_L and liquid‐side mass transfer coefficient k_L were discussed in detail in the range of operating variables investigated. Empirical correlations by dimensional analysis were obtained and feed‐forward back propagation neural network models were employed to predict the gas–liquid volumetric mass transfer coefficient and liquid‐side mass transfer coefficient for an air–water–hollow glass microspheres system in a commercial‐scale bubble column slurry reactor. © 2012 Canadian Society for Chemical Engineering     

Gas‐Liquid Mass Transfer in Fibrous Bed Reactor with Counter‐Current Liquid Recycle

In this work, the gas‐liquid mass transfer in a lab‐scale fibrous bed reactor with liquid recycle was studied. The volumetric gas‐liquid mass transfer coefficient, k_La, is determined over a range of the superficial liquid velocity (0.0042–0.0126 m.s^–1), gas velocity (0.006–0.021 m.s^–1), surface tension (35–72 mN/m), and viscosity (1–6 mPa.s). Increasing fluid velocities and viscosity, and decreasing interfacial tension, the volumetric oxygen transfer coefficient increased. In contrast to the case of co‐current flow, the effect of gas superficial velocity was found to be more significant than the liquid superficial velocity. This behavior is explained by variation of the coalescing gas fraction and the reduction in bubble size. A correlation for k_La is proposed. The predicted values deviate within ± 15 % from the experimental values, thus, implying that the equation can be used to predict gas‐liquid mass transfer rates in fibrous bed recycle bioreactors.     

Bubble/droplet formation and mass transfer during gas–liquid–liquid segmented flow with soluble gas in a microchannel

Microchannels have great potential in intensification of gas–liquid–liquid reactions involving reacting gases, such as hydrogenation. This work uses CO₂–octane–water system to model the hydrodynamics and mass transfer of such systems in a microchannel with double T‐junctions. Segmented flows are generated with three inlet sequences and the size laws of dispersed phases are obtained. Three generation mechanisms of dispersed gas bubbles/water droplets are identified: squeezing by the oil phase, cutting by the droplet/bubble, cutting by the water–oil/gas–oil interface. Based on the gas dissolution rate, the mass transfer coefficients are calculated. It is found that water droplet can significantly enhance the transfer of CO₂ into the oil phase initially. When bubble‐droplet cluster are formed downstream the microchannel, droplet will retard the mass transfer. Other characteristics such as phase hold‐up, bubble velocity and bubble dissolution rate are also discussed. The information is beneficial for microreactor design when applying three‐phase reactions. © 2016 American Institute of Chemical Engineers AIChE J, 63: 1727–1739, 2017     

Computational fluid dynamics simulation of reactive absorption of CO2 in a structured packed column

In this study, multiphase Eulerian computational fluid dynamics (CFD) modelling is developed to predict the hydrodynamics, mass transfer, and chemical absorption of CO₂ using a monoethanolamine (MEA) solution in a structured packed column. First, the hydrodynamic simulation of liquid dispersion in a structured packed bed using a two-dimensional CFD is performed. The simulation results of the radial distribution of the liquid holdup are compared with the literature experimental data. The model prediction matches the experimental data at the top position of the column, whereas a slight deviation is found at the bottom position of the column. Using a validated CFD model, the reactive mass transfer is modelled to study CO₂ capture in a structured packed column with Mellapak 500.X. The model results are compared to the literature experimental results of CO₂ mole fractions along the height of the column. It is found that the model results match the experimental findings. Furthermore, CFD modelling is extended to investigate the influence of operating conditions such as gas and liquid velocities on CO₂ removal efficiency. The present CFD model demonstrates the porous media approach for reactive absorption of CO₂ in a structural packed bed.     

A CFD‐PBM‐PMLM integrated model for the gas–solid flow fields in fluidized bed polymerization reactors

Although the use of computational fluid dynamics (CFD) model coupled with population balance (CFD‐PBM) is becoming a common approach for simulating gas–solid flows in polydisperse fluidized bed polymerization reactors, a number of issues still remain. One major issue is the absence of modeling the growth of a single polymeric particle. In this work a polymeric multilayer model (PMLM) was applied to describe the growth of a single particle under the intraparticle transfer limitations. The PMLM was solved together with a PBM (i.e. PBM‐PMLM) to predict the dynamic evolution of particle size distribution (PSD). In addition, a CFD model based on the Eulerian‐Eulerian two‐fluid model, coupled with PBM‐PMLM (CFD‐PBM‐PMLM), has been implemented to describe the gas–solid flow field in fluidized bed polymerization reactors. The CFD‐PBM‐PMLM model has been validated by comparing simulation results with some classical experimental data. Five cases including fluid dynamics coupled purely continuous PSD, pure particle growth, pure particle aggregation, pure particle breakage, and flow dynamics coupled with all the above factors were carried out to examine the model. The results showed that the CFD‐PBM‐PMLM model describes well the behavior of the gas–solid flow fields in polydisperse fluidized bed polymerization reactors. The results also showed that the intraparticle mass transfer limitation is an important factor in affecting the reactor flow fields. © 2011 American Institute of Chemical Engineers AIChE J, 58: 1717–1732, 2012     

Gas–liquid mass transfer in oil–water emulsions with an airlift bio-reactor

Biodesulfurization reaction must be performed in oil–water emulsions with an aerobic biocatalyst which demands oxygen. Different reactor configurations can be used for this purpose, but the bubble column bio-reactors with internal recirculation loop are usually not used. In the present work, the absorption of oxygen in water–dodecane emulsions was studied in a bubble column bio-reactor with internal recirculation loop, in operative conditions normally used for biodesulfurization. The K_La for oxygen was determined for several organic fractions from 0 to 100%, as well as at different gas flow rates. Estimation of K_La was done according to a fluid dynamic model based on an energy balance which takes into account the energy dissipated at the interfaces and on a mass transfer model based on the fluid dynamic model, the Higbie's penetration theory and Kolmogoroff's theory of isotropic turbulence. Experimental data of mass transfer coefficient were simulated with satisfactory accuracy, and differences were less than 20% for most cases. Mayor deviations were obtained for emulsions with 30 and 70% dodecane fraction. To obtain good agreement, assumptions of higher bubble diameter and slip velocity were done, evincing the effect of surface tension and liquid viscosity on the mass transfer coefficient.     

Mass Transfer Characteristics of Syngas Components in Slurry System at Industrial Conditions

The gas‐liquid mass transfer behavior of syngas components, H₂ and CO, has been studied in a three‐phase bubble column reactor at industrial conditions. The influences of the main operating conditions, such as temperature, pressure, superficial gas velocity and solid concentration, have been studied systematically. The volumetric liquid‐side mass transfer coefficient k_La is obtained by measuring the dissolution rate of H₂ and CO. The gas holdup and the bubble size distribution in the reactor are measured by an optical fiber technique, the specific gas‐liquid interfacial area aand the liquid‐side mass transfer coefficient k_L are calculated based on the experimental measurements. Empirical correlations are proposed to predict k_L and a values for H₂ and CO in liquid paraffin/solid particles slurry bubble column reactors.