A computational study of the effects of multiphase dynamics in catalytic upgrading of biomass pyrolysis vapor

A recurring challenge among the variety of existing biomass‐to‐biofuel conversion technologies is the need to ensure optimal and homogeneous contact between the various phases involved. The formulation of robust design rules from an empirical standpoint alone remains difficult due to the wide range of granular flow regimes coexisting within a given reactor. In this work, a volume‐filtered Eulerian‐Lagrangian framework is employed that solves chemically reacting flows in the presence of catalytic particles. The simulation strategy is used to quantify the role of the particle clustering on catalytic upgrading of biomass pyrolysis vapor in risers. It is shown that particle clustering can reduce the catalytic conversion rate of biomass pyrolysis vapors by up to about 50%. The simulation results are also compared with an engineering model based on continuously stirred tank reactor (CSTR). A one‐dimensional Reynolds‐averaged transport equation is derived, and the unclosed terms that account for the heterogeneity caused by clusters are evaluated. © 2018 American Institute of Chemical Engineers AIChE J, 64: 3341–3353, 2018     

A computational fluid dynamics study of supercritical antisolvent precipitation: Mixing effects on particle size

Supercritical fluids have been extensively used for particle production of many natural and pharmaceutical substances providing useful alternatives for pharmaceutical and nutraceutical particulate system formulation. Among the different methods, the gas or supercritical antisolvent (GAS or SAS) process and its variants, have received a considerable interest due to the wide range of materials that can be micronized. Controlling particle formation in order to nucleate small particles is a key issue in GAS and SAS processes and this is directly related to mixing at all scales. In this work, we focus on numerical simulation of the process, emphasizing mixing modeling. Different mixing devices characterized by different nozzles are analyzed, to get an insight into mixing dynamics and its influence on the final particle size distribution. Results show that mixing is determinant in obtaining small particles, and that mixing at the microscale is a significant parameter to account for in the proper design of precipitators. © 2011 American Institute of Chemical Engineers AIChE J, 2012     

计算流体力学在化学工程中的应用

计算流体力学(CFD)用于求解固定几何形状设备内的流体的动量、热量和质量方程以及相关的其他方程,已成为研究化工领域中流体流动和传质的重要工具。本文概述了CFD的基本原理以及CFD在化学工程领域方面的应用,重点介绍了CFD在搅拌槽、换热器、蒸馏塔、薄膜蒸发器、燃烧等方面的应用。     

Kriging meta‐model assisted calibration of computational fluid dynamics models

Computational fluid dynamics (CFD) is a simulation technique widely used in chemical and process engineering applications. However, computation has become a bottleneck when calibration of CFD models with experimental data (also known as model parameter estimation) is needed. In this research, the kriging meta‐modeling approach (also termed Gaussian process) was coupled with expected improvement (EI) to address this challenge. A new EI measure was developed for the sum of squared errors (SSE) which conforms to a generalized chi‐square distribution and hence existing normal distribution‐based EI measures are not applicable. The new EI measure is to suggest the CFD model parameter to simulate with, hence minimizing SSE and improving match between simulation and experiments. The usefulness of the developed method was demonstrated through a case study of a single‐phase flow in both a straight‐type and a convergent‐divergent‐type annular jet pump, where a single model parameter was calibrated with experimental data. © 2016 American Institute of Chemical Engineers AIChE J, 62: 4308–4320, 2016     

Prediction of gas density effects on bubbly flow hydrodynamics: New insights through an approach combining population balance models and computational fluid dynamics

Detailed measurements and computational fluid dynamics (CFD) investigation of the hydrodynamics in a bubble column containing internal features causing flow disturbances are presented for both air and helium gases. An optical needle probe has been used to measure profiles of bubble size, bubble velocity, and gas holdup at different locations across the cross section of the column. An approach combining CFD with population balances is able to represent observed multiphase flow phenomena such as the effect of the pipes to remix and redistribute the gas as well as the tendency of the gas to channel through a slit in the pipes rather than go around the pipes. The comparison of CFD simulation to experimental measurements reveal that the overall decrease in gas holdup observed when switching from air to helium gas can be explained by swarm effects, whereas the steeper decrease in the gas holdup profile across the column is due to coalescence effects. © 2018 American Institute of Chemical Engineers AIChE J, 64: 3764–3774, 2018     

In situ adaptive tabulation (ISAT) to accelerate transient computational fluid dynamics with complex heterogeneous chemical kinetics

This paper extends the in situ adaptive tabulation (ISAT) algorithm for accelerating the simulation of complex heterogeneous chemical kinetics within transient, three-dimensional, computational fluid dynamics (CFD). The ISAT algorithm, initially developed for homogeneous combustion kinetics, takes advantage of the fact that initial conditions for the chemistry in a particular cell (i.e., temperature and composition) may have been present in this cell or another cell earlier in the simulation. In such cases, the solution can be extracted from a tabulation of prior solutions more efficiently than solving the local kinetics problem. The ISAT algorithm uses efficient tabulation and retrieval algorithms, greatly accelerating the solution process. Illustrative results are based on the simulation of methane reforming in a catalytic microchannel reactor, considering coupled fluid mechanics, catalytic chemistry, and conjugate heat transfer.     

Modelling and simulation of trickle‐bed reactors using computational fluid dynamics: A state‐of‐the‐art review

Trickle‐bed reactors (TBRs), which accommodate the flow of gas and liquid phases through packed beds of catalysts, host a variety of gas–liquid–solid catalytic reactions, particularly in the petroleum/petrochemical industry. The multiphase flow hydrodynamics in TBRs are complex and directly affect the overall reactor performance in terms of reactant conversion and product yield and selectivity. Non‐ideal flow behaviours, such as flow maldistribution, channelling or partial catalyst wetting may significantly reduce the effectiveness of the reactor. However, conventional TBR modelling approaches cannot properly account for these non‐ideal behaviours owing to the complex coupling between fluid dynamics and chemical kinetics. Recent advances in the application of computational fluid dynamics (CFD) to three‐phase TBR systems have shown promise of achieving a deeper understanding of the interactions between multiphase fluid dynamics and chemical reactions. This study is intended to give a state‐of‐the‐art overview of the progress achieved in the field of CFD simulation of TBRs over the past two decades. The fundamental modelling framework of multiphase flow in TBRs, advances in important constitutive models, and the application of CFD models are discussed in detail. Directions for future research are suggested.     

Natural rectorite mineral: A promising substitute of kaolin for in‐situ synthesis of fluid catalytic cracking catalysts

Fabrication of high‐performance fluid catalytic cracking (FCC) catalysts is suffering from the shortage of high‐quality kaolin that has long been used as matrix or starting material for synthesizing FCC catalysts. This work aimed at exploring the potential of rectorite, a natural aluminosilicate mineral, to substitute kaolin for preparing FCC catalysts through in‐situ synthesis technique. The physicochemical properties of a rectorite mineral, including its chemical composition, structure, thermal behavior, and chemical reactivity, were systemically investigated and compared with those of commercial kaolin. The results showed that the rectorite mineral suitably treated could substitute kaolin for synthesizing FCC catalysts. Moreover, we had shown that a hydrothermally stable ZSM‐5/rectorite composite in which ZSM‐5 crystals of ca. 2 μm in size were overgrown on preformed rectorite substrate could be synthesized using the rectorite mineral calcined at 800°C as raw material. When used as FCC additive, the obtained ZSM‐5/rectorite composite demonstrated enhanced light olefin (ethylene and propylene) yields. © 2010 American Institute of Chemical Engineers AIChE J, 2010     

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.     

Analysis of shear-induced coagulation in an emulsion polymerisation reactor using computational fluid dynamics

Shear-dependent coagulation is a costly problem for the latex manufacturing industry, due to product degradation and reactor downtime. In this study, a method for calculating the shear-dependent coagulation rate in emulsion polymerisation is developed. The method combines simple models for coagulation (only binary collisions being considered) with the effects of rheology on the flow field, using computational fluid dynamics (CFD) to solve the detailed flow field in the reaction vessel. By using the local shear rates (LSR), the method developed provides a more detailed and system-specific assessment compared with using an average shear rate (ASR) for calculating the coagulation rate. The difference in the predictions between the ASR and the proposed LSR method was investigated. It was found that the ASR and LSR methods predict different coagulation rates, especially for more sophisticated coagulation models where the coagulation rate is not linearly dependent on the shear rate. The LSR method was also used to study the effect of the rheology of the latex, of the impeller speed and of the reactor design on the coagulation rate. It was found that the LSR method is useful for providing both visual and numerical means to identify regions with elevated coagulation rates in the modelled reaction vessel. The treatment provides estimates of the amounts of coagulum formed on the vessel walls and on the impeller.     

In‐line and in situ monitoring of semi‐batch emulsion copolymerizations using near‐infrared spectroscopy

This article shows that near‐infrared spectroscopy (NIRS) can be used efficiently for the simultaneous in‐line and in situ monitoring of monomer (methyl methacrylate, MMA, and butyl acrylate, BuA) and polymer concentrations in the reaction medium during seeded semibatch emulsion copolymerizations. A series of actual reaction experiments was planned to allow the proper obtainment and selection of calibrating samples. Partial least squares (PLS) was used to build three independent calibration equations in the range of 1100–1900 nm, which were used to successfully monitor some disturbed reactions in‐line. © 2002 Wiley Periodicals, Inc. J Appl Polym Sci 84: 2670–2682, 2002     

Scale formation on the wall of a mechanically stirred vessel—experimental assessment and interpretation using computational fluid dynamics

Accelerated growth of scale was studied in a baffled agitated reactor, which could be disassembled into nine sections, allowing quantitative determination of scale thickness. A coordinate measuring machine was used to determine the scale thickness on individual wall segments. The growth pattern of the scale was found to be nonuniform due to the variation of fluid velocity near the wall at various heights. Computational fluid dynamics (CFD) simulation showed that fluid flow is time‐dependent and has two distinct flow zones, one involving recirculation through the impeller in the lower part of the vessel and the other involving lower velocities due to the flow separation at the wall in the upper part. CFD simulation also showed the presence of macroinstabilities, which manifest as asymmetrical and chaotic flow structures with relatively long‐time scales. Scale growth is found to be prominent in regions where the fluid velocity and wall shear stresses are low. © 2018 American Institute of Chemical Engineers AIChE J, 64: 3912–3922, 2018     

A fundamental wax deposition model for water‐in‐oil dispersed flows in subsea pipelines

Water‐in‐oil dispersions frequently form in subsea oil pipeline transportation and their presence affects the wax deposition rate in subsea pipelines. A fundamental model for wax deposition on the wall of water‐in‐oil dispersed phase flow pipelines has not been developed. Dispersed water droplets can affect the heat and mass transfer characteristics of wax deposition and alter the deposit growth rate. In this study, wax deposition from water‐in‐oil dispersed flows is comprehensively modeled using first principles of heat and mass transfer. The role of the dispersed water phase on the heat and mass transfer aspects of wax deposition is analyzed. The developed model predicts different effects of the water volume fraction and droplet size on the wax deposition rates in laboratory flow loop experiments and in field scale wax deposition processes. © 2017 American Institute of Chemical Engineers AIChE J, 63: 4201–4213, 2017     

Bubble‐separation dynamics in a planar cyclone: Experiments and CFD simulations

A planar cyclone is designed for visualizing bubbles in the cross‐section of a degassing hydrocyclone. The pressure distribution is studied through a series of experiments and Reynolds stress model simulations. The velocity distribution of the planar cyclone mostly exhibits the quasi‐forced vortex zone and boundary layer zone. The bubble dynamics are simulated using both Euler‐Euler and Euler‐Lagrange approaches, and the output is compared with the imaging results. The Euler‐Euler simulation provides more accurate predictions of the bubble trajectory. The histograms of residence time and traveling distance given by the Euler‐Lagrange approach exhibit a reasonably regular pattern. With higher values of the inlet Reynolds number, stronger forces acting on the bubbles lead to a decreased but more uniform residence time. © 2018 American Institute of Chemical Engineers AIChE J, 64: 2689–2701, 2018     

Numerical simulations of a full‐scale cable tray fire using small‐scale test data

This paper presents a computational fluid dynamics (CFD)‐based modeling strategy for the prediction of cable tray fire development. The methodology is applied to a set of five horizontal trays (each 2.4‐m long and 0.45‐m wide) that are positioned with a 0.3‐m vertical spacing and set up against an insulated wall. Each tray contains 49 power PVC cables. Ignition is performed with an 80‐kW propane burner centrally positioned at 0.2 m below the lowest tray. A collection of four groups of cables per tray (made of one homogeneous material) is considered. These groups are separated by longitudinal slots of air to “mimic” their relatively “loose arrangement.” The thermal properties and surface ignition temperature are estimated from cone calorimetry (CC). When the ignition temperature is reached, the cables burn according to a prescribed heat release rate per unit area (HRRPUA) profile obtained from CC, as is or in a modified shape. A realistic flame pattern is predicted. Furthermore, using only data from CC, the peak HRR is underpredicted, and the time to reach the peak is overpredicted. The proposed “design” for the modified HRRPUA CC‐profile significantly improves the results.     

Pilot‐scale investigation and CFD modeling of particle deposition in low‐dust monolithic SCR DeNOx catalysts

Deposition of particles in selective catalytic reduction DeNO_x monolithic catalysts was studied by low‐dust pilot‐scale experiments. The experiments showed a total deposition efficiency of about 30%, and the deposition pattern was similar to that observed in full‐scale low‐dust applications. On extended exposure to the dust‐laden flue gas, complete blocking of channels was observed, showing that also in low‐dust applications soot blowing is necessary to keep the catalyst clean. A particle deposition model was developed in computational fluid dynamics, and simulations were carried out assuming either laminar or turbulent flow. Assuming laminar flow, the accumulated mass was underpredicted with a factor of about 17, whereas assuming turbulent flow overpredicted the experimental result with a factor of about 2. The simulations showed that turbulent diffusion in the monolith channels and inertial impaction and gravitational settling on the top of the monolith were the dominating mechanisms for particle deposition on the catalyst. © 2013 American Institute of Chemical Engineers AIChE J, 59: 1919–1933, 2013