Development of kerosene–water two‐phase up‐flow in a vertical pipe downstream of A 90° bend

The development of kerosene–water up‐flow in a vertical pipe of 77.8 mm inner diameter and 4500 mm, length downstream of a 90° bend, has been investigated using a Pitot tube and dual optical probe. The CFD ANSYS Fluent 12.0 is used to model the flow and the results are compared with experimental data. The CFD provides detailed information on flow structure which is difficult to obtain in experiments. The experimental measurements of the local parameters demonstrate that the single phase and two‐phase flows reached the fully developed axisymmetrical conditions at L/D = 54. These results also show the severe asymmetry distributions of the two‐phase flow parameters at the entrance region (L/D = 1). The predictions from Fluent are found to be in close agreement with experimental data for L/D ≥ 16 but there is a significant discrepancy at L/D = 1. © 2011 Canadian Society for Chemical Engineering     

Flow dynamic in a packed bed filled with Ni-Al2O3 porous catalyst: Experimental and numerical approach

Numerical simulations and experiments have been carried out to explore the effect of particle shapes on the pressure drop and the loss factor in a packed fixed bed filled with a porous catalyst. The packed bed is presented by the Ni-Al₂O₃ catalyst of the different shapes. The commercial program ANSYS Fluent is used for the analysis; more than 20 mln cells are used for computational fluid dynamics (CFD) modeling. The catalyst particles were set as a porous medium with the viscous resistance coefficients and the inertial resistance coefficients. The comparison of the pressure drops between the experimental and simulation results show a good correlation with the divergence of results <8%. To determine the effect of the porosity properties of the medium on the numerical results, two cases of CFD modeling were realized (with taking into account the porous medium properties and without it). The discrepancy between results increases with an increasing gas flow rate.     

Molecular and thermodynamic basis for EGCG‐Keratin interaction‐part II: Experimental investigation

In Part I, we reported all‐atom, fully solvated molecular dynamics (MD) simulations of epigallocatechin‐3‐gallate (EGCG) binding to keratin. Herein, we report the second part of experimental investigation on EGCG binding to keratin using ultrafiltration and isothermal titration calorimetry (ITC). The thermodynamic equilibrium of EGCG binding to keratin has been quantitatively determined using ultrafiltration and high‐performance liquid chromatography?UV/vis. The relationship confirms multilayer binding of EGCG to keratin which was observed in MD simulations. By combining the ultrafiltration and ITC data, the thermodynamic parameters of EGCG binding to keratin have been quantified. The obtained free energy of the first layer binding (ΔG = ?6.37 kcal mol^?1) is shown in excellent agreement with that obtained from computer simulations (ΔG = ?6.20 kcal mol^?1) presented in Part I. © 2013 American Institute of Chemical Engineers AIChE J, 59: 4824–4827, 2013     

Hydrodynamic and heat transfer characteristics of a centrally heated cylindrical enclosure: CFD simulations and experimental measurements

Natural convection in enclosures is of importance in many engineering applications. The stratification arising out of natural convection may be desirable/undesirable depending on applications. In order to control the degree of stratification, understanding of flow pattern and temperature profiles is required. In the present work, transient natural convection in a cylindrical enclosure has been investigated for water with CFD simulations and flow visualization [using particle image velocimetry (PIV) and hot film anemometry (HFA)] over a wide range of parameters namely Rayleigh number (1.08 × 10¹¹ ≤ Ra ≤ 3.76 × 10¹³) and aspect ratio (1 ≤ H/R ≤ 2). The effect of various parameters like pressure, tube diameter and aspect ratio on the extent of stratification has been studied. PIV measurements have been performed to understand the transient flow behavior. Multiple thermocouples were used to measure the temperature profiles. CFD simulations have been performed using SST k–ω model and the results have been compared with the PIV measurements. The CFD simulations have been carried out for 2D axi-symmetric cases and the effect of boundary conditions (free-slip and no-slip) has been investigated. An excellent agreement was found between the CFD predictions and the experimental measurements of flow and temperature patterns. The extent of stratification has been quantified using dimensionless parameters like stratification number and stratification time. The kinetic energy profiles and kinetic energy dissipation profiles show that almost 75% of the enclosure is stratified (after different times depending on Ra number and the aspect ratio). The turbulence parameters were found to weaken with time in the stratified region and these predictions are corroborated with HFA measurements.     

Heat transfer and flow pattern in co‐current downward steam condensation in vertical pipes‐II: Comparison with published work

The condensation of pure steam flowing downward inside a vertical tube has been extensively studied. Considerable amount of experimental and analytical efforts can be found due to the significance of this subject in practice. In this work, a critical review of the most important experimental, analytical and computational fluid dynamic (CFD) investigations have been presented. CFD simulations for the geometries of Goodykoontz and Dorsch [Goodykoontz and Dorsch, NASA TN D‐3326, 1966; Goodykoontz and Dorsch, NASA TN D‐3953, 1967], Kim and No [Kim and No, Int. J. Heat Mass Transf. 2000;43:4031–4042] and the present work have been performed and compared with the experimental data reported in these investigations. CFD predictions of the pressure drop and the heat transfer coefficient (HTC) were in close agreement with the experimental values. A preliminary regime map has been constructed for downward flow steam condensation inside pipes. Finally, all the published semi‐empirical correlations for the HTC have been critically analysed and compared with the CFD predictions. An attempt has been made to make specific recommendations. © 2012 Canadian Society for Chemical Engineering     

Molecular and thermodynamic basis for EGCG‐Keratin interaction‐part I: Molecular dynamics simulations

Nonspecific binding of small molecules to proteins influences transdermal permeation and intestinal absorption, yet understanding of the molecular and thermodynamic basis is still limited. In this study, we report all‐atom, fully solvated molecular dynamics simulations of the thermodynamic characteristics of epigallocatechin‐3‐gallate (EGCG) binding keratin. Experimental validation is reported in Part II. Herein, 18 µs of simulation sampling was calculated. We show that the binding process is a combination of hydrophobic interaction, hydrogen bonding and aromatic interaction. The umbrella sampling technique was used to calculate the binding free energy of EGCG with keratin segments. By extracting EGCG from the keratin‐EGCG complex using steered molecular dynamics, the rupture force was observed to be linearly related to the binding free energy. Multilayer binding of EGCG clusters to keratin has been shown. The binding free energy of ?6.2 kcal mol^?1 obtained from the simulations was in excellent agreement with the experimental Part II. © 2013 American Institute of Chemical Engineers AIChE J, 59: 4816–4823, 2013     

Mechanical relaxations in heat‐aged polycarbonate. Part I: Comparison between two molecular weights

As part of a wider research program related to polycarbonate embrittlement, the effects of heat‐aging on mechanical relaxation behavior have been studied by examining the relationship between secondary transitions and stress relaxation behavior. In this Part I, the differences in response between two molecular weight polycarbonates (PC) are compared for injection molded samples. Dynamic mechanical spectra showed that the presence of an intermediate β transition (～ 80°C) is strongly dependent on molecular weight and heat‐aging. However, the β₁ (35°C) and the γ (‐100°C) peaks are generally insensitive to either effect. The study also attempted to interpret the similarities and differences in relaxation response using free volume and conformational change arguments, which have been subject to much scrutiny. Using the KWW stretched exponential to characterize stress relaxation, it appeared that bulk free volume recovery concepts could explain differences in stress relaxation response but not the corresponding losses in toughness. Hence, it is proposed that changes in relaxation response are most likely due to an interplay of relatively large scale molecular volume and molecular conformation processes that affect intermolecular cooperativity. These high‐activation processes are related to the broad β region (β₁ < T < T_g).     

Pressure drop for single and two‐phase flow of non‐newtonian liquids in helical coils

New experimental results on pressure loss for the single and two‐phase gas‐liquid flow with non‐Newtonian liquids in helical coils are reported. For a constant value of the curvature ratio, the value of the helix angle of the coils is varied from 2.56° to 9.37°. For single phase flow, the effect of helix angle on pressure loss is found to be negligible in laminar flow regime but pressure loss increases with the increasing value of helix angle in turbulent flow conditions. On the other hand, for the two‐phase flow, the well‐known Lockhart‐Martinelli method correlates the present results for all values of helix angle (2.56‐9.37°) satisfactorily under turbulent/laminar and turbulent/turbulent conditions over the following ranges of variables as: 0.57 ≤ n′ ≤ 1; Re′ < 4000; Re_l < 4000; Re_g < 8000; 8 ≤ x ≤ 1000 and 0.2 ≤ De′ ≤ 1000.     

CFD‐DEM Model for Simulating Solid Exchange in a Dual‐Leg Fluidized Bed

The domain coverage method (DCM) is proposed to establish a computational fluid dynamics‐discrete element method (CFD‐DEM) model based on irregular mesh. The gas field was solved by Fluent software and the DEM model was coupled with Fluent software by user‐defined functions. Gas turbulent viscosity was calculated by the coupled k‐? two‐equation model and the soft‐sphere collision model was used to get particle contact force. The CFD‐DEM model based on irregular mesh was firstly verified to be reasonable by comparing the simulated injected bubble with that simulated by Bokkers et al. The solid exchange behavior was studied numerically in a 2D dual‐leg fluidized bed (DL‐FB). The simulation results were compared with experimental results and proved that the CFD‐DEM model is established successfully based on the efficient DCM. The DEM model is expanded to be used on irregular mesh in fluidized beds with complex geometries.     

Experimental and numerical research for fluidization behaviors in a gas–solid acoustic fluidized bed

The effects of sound assistance on fluidization behaviors were systematically investigated in a gas–solid acoustic fluidized bed. A model modified from Syamlal–O'Brien drag model was established. The original solid momentum equation was developed and an acoustic model was also proposed. The radial particle volume fraction, axial root‐mean‐square of bed pressure drop, granular temperature, and particle velocity in gas–solid acoustic fluidized bed were simulated using computational fluid dynamics (CFD) code Fluent 6.2. The results showed that radial particle volume fraction increased using modified drag model compared with that using the original one. Radial particle volume fraction was revealed as a parabolic concentration profile. Axial particle volume fraction decreased with the increasing bed height. The granular temperature increased with increasing sound pressure level. It showed that simulation values using CFD code Fluent 6.2 were in agreement with the experimental data. © 2009 American Institute of Chemical Engineers AIChE J, 2010     

High‐Speed Preparation of <111>‐ and <110>‐Oriented β‐SiC Films by Laser Chemical Vapor Deposition

Highly oriented <111> and <110> β‐SiC films were prepared on Si(100) single crystal substrates by laser chemical vapor deposition using a diode laser (wavelength = 808 nm) and HMDS (Si(CH₃)₃–Si(CH₃)₃) as a precursor. The effects of laser power (P_L), total pressure (P_tot), and deposition temperature (T_dep) on the orientation, microstructure, and deposition rate (R_dep) were investigated. The orientation of the β‐SiC films changed from <111> to random to <110> with increasing P_L and P_tot. The <111>‐, randomly, and <110>‐oriented β‐SiC films exhibited dense, cauliflower‐like, and cone‐like microstructures, respectively. Stacking faults were observed in the <111>‐ and <110>‐oriented films, and aligned parallel to the (111) plane in the <111>‐oriented film, whereas they were perpendicular to the (110) plane in the <110>‐oriented film. The highest R_dep of the <111>‐oriented β‐SiC film was 200 μm/h at P_tot = 200 Pa and T_dep = 1420 K, whereas that of the <110>‐oriented film was 3600 μm/h at P_tot = 600 Pa and T_dep = 1605 K.     

CFD and experimental studies of single phase axial dispersion coefficient in pulsed sieve plate column

This paper intends to study the single phase axial dispersion in pulsed sieve plate column using a combination of computational fluid dynamics (CFD) simulations and experimental measurements. Experiments and CFD simulations were conducted on 0.076 m diameter pilot scale column having standard geometry of 0.05 m plate spacing, 0.003 m hole diameter and 0.21 fractional free area. The effect of density of tracer solution and radial probe position on axial dispersion coefficient has been studied to ensure precision of the experimental measurement method. The effect of pulse velocity from 0.01 to 0.025 m/s and superficial velocity of water from 0.01 to 0.03 m/s has been studied. Simulations were carried out using commercial CFD software, FLUENT 6.2.16, with standard k–? model for turbulence. An unsteady state tracer injection technique was used for axial dispersion measurement. The range of velocity ratio (ψ = Re_o/Re_n) employed in this work was 1–4 which is very low. Therefore the effect of superficial velocity, V_c was found to be greater than pulse velocity. These results were critically compared with published data and it has been found that single phase axial dispersion coefficient is directly proportional to effective velocity (Af + 0.5 V_c). The presented CFD predictions and validation with experimental data will provide useful basis for further work on single phase axial dispersion with various geometrical parameters and understanding the two phase flow patterns in pulsed sieve plate column.     

Self‐sustained oscillations in opposed impinging jets in an enclosure

The flow of jets in confining enclosures has significant application in many engineering processes. In particular, the impingement of axisymmetric jets in a confined space has been examined using flow visualization, laser Doppler anemometry, and numerical simulations. Several flow regions were found; stable steady, regular oscillatory, and irregular oscillatory. Initially, a steady flow field existed for all arrangements for Re_d < ?90 (based on the nozzle diameter d, the fluid kinematic viscosity v and the volumetric flow rate Q through the nozzle (Q = πd²/4U_avg)) but subsequent increments in the fluid velocity caused a regularly oscillating flow field to emerge. The onset of the oscillations and the upper limit of finite oscillations were found to be a function of the Re_d, and the nozzle diameter to chamber dimension ratio. Steady numerical simulations predicted the steady flow field well and good agreement was obtained in unsteady simulations of the oscillating flow field. The oscillating flow field is considered to be a class of self‐sustaining oscillations where instabilities in the jet shear layer are amplified because of feed back from pressure disturbances in the impingement region.     

Estimation of kLa Values in Bench‐Scale Stirred Tank Reactors with Self‐Inducing Impeller by Multiphase CFD Simulations

A multiphase computational fluid dynamics (CFD) simulation methodology is developed and proposed for the estimation of the spatial distribution of k_La values in a bench‐scale reactor equipped with a self‐inducing impeller. The importance of estimating an apparent drag coefficient, which considers the effect of turbulence on the gas bubble rising velocity, is also tackled by applying different correlations available in literature, namely, Brucato, modified Brucato, and Pinelli correlations. The spatial distribution of k_La values in the agitated vessel is found from the CFD results using Danckwert's surface renewal model. An analysis of the gas volume fraction distribution obtained from the simulations is performed in order to choose the most suitable drag model. The modified Brucato correction correlation for the drag force exhibits the best agreement with experimental data.     

Ultra‐Fast Fabrication of <110>‐Oriented β‐SiC Wafers by Halide CVD

Φ80 mm‐diameter, highly <110>‐oriented β‐SiC wafers were ultra‐fast fabricated via halide chemical vapor deposition (CVD) using tetrachlorosilane (SiCl₄) and methane (CH₄) as precursors. The effects of deposition temperature (T_dep) and total pressure (P_tot) on the orientations, microstructures, and deposition rate (R_dep) were investigated. R_dep dramatically increased with increasing T_dep where maximum R_dep was 930 μm/h at T_dep = 1823 K and P_tot = 4 kPa, leading to a maximum of 1.9 mm in thickness in 2 h deposition. The <110>‐oriented β‐SiC was obtained at T_dep > 1773 K and P_tot = 1–4 kPa. Growth mechanism of <110>‐oriented β‐SiC has also been discussed under consideration of crystallographic planes, surface energy, and surface morphology.     

Spontaneous imbibition of liquid in glass fiber wicks,Part II: Validation of a diffuse‐front model

In Part I (Zarandi MAF, Pillai KM. Spontaneous Imbibition of Liquids in Glass‐Fiber Wicks. Part I: Usefulness of a Sharp‐Front Approach. AIChE J, 64: 294–305, 2018), a model based on sharp liquid‐front was proposed where a good match with the experimental data was achieved. However, the model failed to account for partial saturations in the wicks. Here, Richard's equation to predict liquid saturation is tried where the equation is solved numerically in 3D using COMSOL and analytically in 1D using Mathematica for glass‐fiber wicks after treating them as transversely‐isotropic porous media. As a novel contribution, relative permeability and capillary pressure are determined directly from pore‐scale simulations in wick microstructure using the state‐of‐the‐art software GeoDict. The saturation along the wick length is determined experimentally through a new liquid‐N₂ based freezing technique. After including the gravity effect, good agreements between the numerical/analytical predictions and experimental results are achieved in saturation distributions. We also validated the Richard's equation based model while predicting absorbed liquid‐mass into the wick as function of time. © 2017 American Institute of Chemical Engineers AIChE J, 63: 306–315, 2018     

Experimental and computational study of the bed dynamics of semi‐cylindrical gas–solid fluidized bed

With computational fluid dynamics (CFD) it is possible to get a detailed view of the flow behaviour of the fluidized beds. A profound and fundamental understanding of bed dynamics such as bed pressure drop, bed expansion ratio, bed fluctuation ratio, and minimum fluidization velocity of homogeneous binary mixtures has been made in a semi‐cylindrical fluidized column for gas–solid systems, resulting in a predictive model for fluidized beds. In the present work attempt has been made to study the effect of different system parameters (viz., size and density of the bed materials and initial static bed height) on the bed dynamics. The correlations for the bed expansion and bed fluctuations have been developed on the basis of dimensional analysis using these system parameters. Computational study has also been carried out using a commercial CFD package Fluent (Fluent, Inc.). A multifluid Eulerian model incorporating the kinetic theory for solid particles was applied in order to simulate the gas–solid flow. CFD simulated bed pressure drop has been compared with the experimental bed pressure drops under different conditions for which the results show good agreements.     

Experimental validation of CFD simulations of a lab‐scale fluidized‐bed reactor with and without side‐gas injection

Fluidized‐bed reactors are widely used in the biofuel industry for combustion, pyrolysis, and gasification processes. In this work, a lab‐scale fluidized‐bed reactor without and with side‐gas injection and filled with 500–600 μm glass beads is simulated using the computational fluid dynamics (CFD) code Fluent 6.3, and the results are compared to experimental data obtained using pressure measurements and 3D X‐ray computed tomography. An initial grid‐dependence CFD study is carried out using 2D simulations, and it is shown that a 4‐mm grid resolution is sufficient to capture the time‐ and spatial‐averaged local gas holdup in the lab‐scale reactor. Full 3D simulations are then compared with the experimental data on 2D vertical slices through the fluidized bed. Both the experiments and CFD simulations without side‐gas injection show that in the cross section of the fluidized bed there are two large off‐center symmetric regions in which the gas holdup is larger than in the center of the fluidized bed. The 3D simulations using the Syamlal‐O'Brien and Gidaspow drag models predict well the local gas holdup variation throughout the entire fluidized bed when compared to the experimental data. In comparison, simulations with the Wen‐Yu drag model generally over predict the local gas holdup. The agreement between experiments and simulations with side‐gas injection is generally good, where the side‐gas injection simulates the immediate volatilization of biomass. However, the effect of the side‐gas injection extends further into the fluidized bed in the experiments as compared to the simulations. Overall the simulations under predict the gas dispersion rate above the side‐gas injector. © 2009 American Institute of Chemical Engineers AIChE J, 2010     

Particle‐resolved simulations of methane steam reforming in multilayered packed beds

Particle‐resolved CFD simulations of multilayered packed beds containing 30 particles of different particle shapes (trilobe, daisy, hollow cylinder, cylcut, and 7‐hole cylinder) with a tube to particle diameter ratio of 5, were performed to understand the effect of particle shape on pressure drop (ΔP), dispersion, CH₄ conversion and effectiveness factors for methane steam reforming reactions. The effect of different boundary conditions and particle modeling approaches were analyzed in detail. The empirical correlations (Ergun and Zhavoronkov et al.) over‐predicted the ΔP and a modified correlation was developed to predict ΔP for the particles with different shapes. Overall, the externally shaped particles (trilobe and daisy) offered lower ΔP and higher dispersion because of the lower surface area and higher back flow regions, whereas the internally shaped particles (cylcut, hollow, and 7‐hole cylinder) offered higher CH₄ conversion and effectiveness factors because of the better access for the reactants. The cylcut‐shape offered the highest CH₄ conversion/ΔP. © 2018 American Institute of Chemical Engineers AIChE J, 64: 4162–4176, 2018