Fate of a sessile droplet absorbed into a porous surface experiencing chemical degradation

A general‐purpose multiphase and multicomponent computer model was developed for simulation of the spread, evaporation, and chemical reaction of sessile droplet(s) in porous substrates. In the model, chemical reactions were allowed in or between any of the liquid, gas, or solid phases present. The species mass and momentum conservation equations were solved on a finite difference mesh representing the domain. These equations were marched in time using the Runge–Kutta fourth‐order method. The model's function was studied via simulation of experiments, both those performed by the authors and found in the literature. These simulations demonstrated a quantitative match to the time history of product evolution and a similar spread of liquid reactants. The model may be particularly beneficial for predicting the extent of contamination and the possible threat outcomes of those chemical agents that are harmful when introduced into the environment. © 2014 American Institute of Chemical Engineers AIChE J, 60: 2557–2565, 2014     

Influence of the boundary conditions on capillary flow dynamics and liquid distribution in a porous medium

After depositing a wetting liquid onto a porous medium surface, and under the influence of the capillary pressure, the liquid is imbibed into the porous medium creating a wetted imprint. The flow within the porous medium does not cease once all the liquid is imbibed but continues as a secondary capillary flow, where the liquid flows from large pores into small pores along the liquid interface. The flow is solved using the capillary network model, and the influence of the boundary condition on the liquid distribution within the porous medium is investigated. The pores at the porous medium boundaries can be defined as open or closed pores, where an open pore is checked for the potential threshold condition for flow to take place. In contrast, the closed pore is defined as a static entity, in which the potential condition for flow to take place is never satisfied. By defining the pores at distinct porous medium boundaries as open or closed, one is able to obtain a very different liquid distribution within the porous medium. The liquid saturation profiles along the principal flow direction, ranging from constant to steadily decreasing, to the profile with a local maximum, are found numerically. It is shown that these saturation profiles are also related to the geometrical dimension that is perpendicular to the flow principal direction, and changing the boundary type from open to closed allows the liquid distribution within the porous medium to be controlled. In addition to the liquid distribution, the influence of the boundary conditions on capillary pressure and relative permeability is investigated, where both parameters are not influenced by variation of the boundary condition types. © 2011 American Institute of Chemical Engineers AIChE J, 2012     

Absorption of picoliter droplets by thin porous substrates

Absorption of picoliter (pL) droplets into porous substrates is studied experimentally and numerically. In the case of pL droplets, major phenomena involved in the interaction between droplet and porous media develop at different time scales: spreading and wetting at microseconds, absorption and wicking at milliseconds, and evaporation at seconds. Therefore, one can decouple these processes to minimize the complexity of the study. A high‐speed imaging system capable of 1 million frames per second is used to visualize individual droplets impacting, spreading, and imbibing on substrates. To simulate droplet dynamics, the governing equations for flow outside and inside porous media are proposed and solved using an in‐house developed computational fluid dynamics solver. The simulation results are in good agreement with the experimental data. The effect of drop impact velocity and fluid properties on final dot shape in the porous substrates is investigated through a series of parametric numerical studies. © 2016 American Institute of Chemical Engineers AIChE J, 63: 1690–1703, 2017     

Anisotropic convective heat transfer in microlattice materials

Fluid dynamics and heat transfer of flow through periodic open‐cellular microlattice structures are characterized for varying superficial flow orientations and flow rates to investigate heat transfer and pressure loss anisotropy. For given Reynolds number, friction factor is lowest when flow is aligned with the largest straight‐through passages in the microlattice. A maximum friction factor, over twice the optimally aligned friction factor, exists for flow orientations between π/8 and π/4 rad off the optimal alignment, with little variation in friction factor for π/8 and π/4 rad. Heat transfer is maximized at π/4 rad off axis from the largest straight‐through passages; however, less angular variation occurs in Nusselt number than in friction factor. Empirical correlations involving superellipses yield analytical equations describing Nusselt number dependence on flow angle and Reynolds number. This work enables selection of optimal flow orientations and optimal cellular architecture in convective heat transfer implementations of microlattice materials for lightweight and multifunctional applications. © 2012 American Institute of Chemical Engineers AIChE J, 59: 622–629, 2013     

Optimization of flow in additively manufactured porous columns with graded permeability

Chemical engineering systems often involve a functional porous medium, such as in catalyzed reactive flows, fluid purifiers, and chromatographic separations. Ideally, the flow rates throughout the porous medium are uniform, and all portions of the medium contribute efficiently to its function. The permeability is a property of a porous medium that depends on pore geometry and relates flow rate to pressure drop. Additive manufacturing techniques raise the possibilities that permeability can be arbitrarily specified in three dimensions, and that a broader range of permeabilities can be achieved than by traditional manufacturing methods. Using numerical optimization methods, we show that designs with spatially varying permeability can achieve greater flow uniformity than designs with uniform permeability. We consider geometries involving hemispherical regions that distribute flow, as in many glass chromatography columns. By several measures, significant improvements in flow uniformity can be obtained by modifying permeability only near the inlet and outlet.     

基于多孔介质模型的膜式氧合器内部流场分析

膜式氧合器内部流体运动特性对其性能有重要影响,利用计算流体力学（CFD）对氧合器模型进行流体动力学分析是预测其性能的重要方法之一。本文基于压降实验计算氧合器纤维束的黏性阻力系数,建立了各向同性多孔介质模型。采用RNGk-ε湍流模型对不同流量下氧合器内部流场进行计算,得到了血液速度、压力和壁面剪切应力分布云图。发现随着流量的增加,氧合器内部速度梯度分布形式基本保持不变,压力分布呈倾斜状态且逐渐减小,大部分压力损失位于纤维束内,其中53.3%位于氧合室,42.6%位于变温室。氧合器血液的入口及出口位置为血液损伤的高发区域。采用溶血数值预估模型计算得到了氧合器的标准溶血指数NIH。结果表明：在低流量1.65～3.00L/min下,各向同性多孔介质模型的模拟结果与实验结果基本一致,模拟数值与实验数值的偏差会随着液体流量的增加而变大;流量为1.65～6.00L/min时,标准溶血指数NIH为0.0084～0.0835g/100L,满足人体生理允许的使用范围。     

Influence of unsteady mass transfer on dynamics of rising and sinking droplet in water: Experimental and CFD study

Experimental and numerical investigations were conducted to study the effect of unsteady mass transfer on the dynamics of an organic droplet released in quiescent water. The situation is important and relevant to deep sea oil spill scenario. The droplet contains two components, one is heavier (immiscible) than water and other is lighter (miscible). When released, with an initial mixture density (890–975 kg/m³) lower than that of surrounding water, droplet rises in the column. The mass transfer of lighter solute component into water causes the droplet density to increase and droplet sinks when the density exceeds that of water. A mass‐transfer correlation accounting for the loss of the solute, based on Reynolds, Grashoff, and Schmidt numbers was developed. A two‐dimensional axisymmetric Computational Fluid Dynamics (CFD) model accounting for species transport was developed to emulate the experimental observations. The study also helped in identifying dominant mass‐transfer mechanisms during different stages of droplet motion. © 2014 American Institute of Chemical Engineers AIChE J, 61: 342–354, 2015     

Flow through porous media of a shear-thinning liquid with yield stress

Darcy's law for the laminar flow of Newtonian fluids through porous media has been modified to a more general form which will describe the flow through porous media of fluids whose flow behavior can be characterized by the Herschel-Bulkley model. The model covers the flow of homogeneous fluids with a yield value and a power law flow behavior. Experiments in packed beds of sand were carried out with solutions of paraffin wax in two oils and with a crude oil from the Peace River area of Canada. The model fitted the data well. A sensitivity analysis of the fitting parameters showed that the model fit was very sensitive to errors in the flow behavior index, n , of the Herschel-Bulkley model. A comparison of the “n” values calculated from viscometer measurements and from flow measurements agreed well. A more general Reynolds number for flow through porous media, which includes a fluid yield value, was developed. The data were fitted to a Kozeny-Carman type equation using this Reynolds number. The constant in the Kozeny-Carman equation was determined for the two packed beds studied using Newtonian oils. The data could all be represented, within the experimental error, by the relationship f^* = 150/Re^*. Since the mean volume to surface diameter of the packing was determined by the measurement of its permeability to a Newtonian oil, assuming C' = 150, the new definition of the Reynolds number allows the direct use of the Kozeny-Carman equation with Herschel-Bulkley type fluids.     

Flow of viscoelastic surfactants through porous media

We compare the flow behavior of viscoelastic surfactant (VES) solutions and Newtonian fluids through two different model porous media having similar permeability: (a) a 3D random packed bed and (b) a microchannel with a periodically spaced pillars. The former provides much larger flow resistance at the same apparent shear rate compared to the latter. The flow profile in the 3D packed bed cannot be observed since it is a closed system. However, visualization of the flow profile in the microchannel shows strong spatial and temporal flow instabilities in VES fluids appear above a critical shear rate. The onset of such elastic instabilities correlates to the flow rate where increased flow resistance is observed. The elastic instabilities are attributed to the formation of transient shear induced structures. The experiments provide a detailed insight into the complex interplay between the pore scale geometry and rheology of VES in the creeping flow regime. © 2017 American Institute of Chemical Engineers AIChE J, 64: 773–781, 2018     

Computational fluid dynamic simulation of ethylene hydrogenation in a fluidised bed of porous catalyst particles

Computational fluid dynamics (CFD) is used to study the flow behaviour and conversion in a freely bubbling bed of porous cracking catalyst particles fluidised by a mixture of ethylene and hydrogen on the in‐house code FLOTRACS‐MP‐3D. The solid phase viscosity and pressure are modelled on the basis of kinetic theory of granular flows (KTGF). An effective solid density is calculated to account for the inherent porosity of particles. The cohesive inter‐particle forces are incorporated into the CFD model by using an empirical approach proposed in literature. Qualitatively, the CFD model captures the flow behaviour and heat transfer in the bed quite well. On the quantitative front, the variation of conversion with gas velocity is predicted fairly well with the deviation between the predicted and measured conversion remaining within 20%. © 2011 Canadian Society for Chemical Engineering     

Characterization of Taylor vortex flow in a short liquid column

We present a study on Taylor vortex flow in the annulus between a rotating inner cylinder and a stationary outer cylinder, featured with a wide gap (radius ratio is 0.613) and a short column (aspect ratio is 5.17). A particle image velocimetry (PIV) system was used to determine the position, shape, and velocity distribution of the vortices, by which the flow was also confirmed to lie in the nonwavy Taylor vortex regime for all operating conditions explored in this study. Our results suggest that end boundary effects are important, in which the vortex number decreases with decreasing column length. For a system with an aspect ratio of 5.17, six vortices appear in the gap with their position, size, and shape varying at different Reynolds numbers. The fluid velocities show an asymmetric feature with respect to the vortex centers, while the maximum axial and radial velocities increase almost linearly with the increasing reduced Reynolds number (Re ? Re_c). In addition, computational fluid dynamics study was employed under the same conditions, and its results agree well with the PIV measurements. Overall, this study provides a quantitative understanding of the formation of Taylor vortices in a constrained space. © 2009 American Institute of Chemical Engineers AIChE J, 2009     

Analysis of mass transfer in a corotating disks catalytic reactor

The flow and mass transfer in a discontinuous reactor configuration consisting of a pair of corotating enclosed disks with a chemical reaction taking place at the disk surfaces have been analyzed. The calculated mass‐transfer efficiencies do not follow the expected dependence because the overall mass‐transfer process is not boundary‐layer controlled, especially at high Schmidt numbers. It has been found in all of the cases investigated that despite the fact that the reactant concentration is continuously dropping with time its spatial distribution, relative to the volume‐averaged value, becomes stationary after a short initial transient. This result implies that the mass‐transfer efficiency in the discontinuous reactor also becomes stationary and the resulting time‐independent value, , obtained either directly from calculation or from the fit of the collected results, provides a fairly good estimate of the reactor operation time needed to achieve the target reactant conversion. © 2014 American Institute of Chemical Engineers AIChE J, 61: 1015–1031, 2015     

Characteristic time scales for predicting the scalar flux at a free surface in turbulent open‐channel flows

The purpose of this study is to predict the turbulent scalar flux at a free surface subject to a fully developed turbulent flow based on a hydrodynamic analysis of turbulence in the region close to the free surface. The effect of the Reynolds number on turbulent scalar transfer mechanisms is extensively examined. A direct numerical simulation technique is applied to achieve the purpose. The surface‐renewal approximation is used to correlate the free‐surface hydrodynamics and scalar transport at the free surface. Two types of characteristic time scales have been examined for predicting turbulent scalar flux. One is the time scale derived from the characteristic length and velocity scale at the free surface. The other is the reciprocal of the root‐mean‐square surface divergence. The results of this study show that scalar transport at the free surface can be predicted successfully using these time scales based on the concept of the surface‐renewal approximation. © 2012 American Institute of Chemical Engineers AIChE J, 2012     

非热平衡多孔介质内反应与传热传质耦合过程

采用局部热不平衡假设,对发生强吸热化学反应的多孔介质体系建立了反应与传热、传质耦合问题的数学模型,采用Ergun-Forchheimer-Brinkman方程描述多孔介质中的流体流动.运用交替方向隐式(ADI)方法对模型离散求解,并采用文献中的实验数据对模型进行验证.计算了不同条件下颗粒物料层内气体和固体骨架的温度场、产物气体浓度场以及固体转化率分布,以得到多孔介质体系内固有化学反应时的传热、传质规律.结果表明,不能忽略固体骨架与流体间的温度差.入口渗流速度、入口气体温度以及固体颗粒尺寸是影响系统反应特性的重要参数.研究结果对具有强吸热反应的固定床反应器的设计和运行具有一定的参考作用.     

A study of liquid droplet disintegration for the development of nanostructured coatings

Thermal spray coatings produced from a liquid feedstock are receiving an increasing level of interest due to the advanced, nanostructured coatings which are obtainable by these processes. In this article, a high‐velocity oxy‐fuel (HVOF) thermal spray system is computationally investigated to make a scientific assessment of the liquid droplet behavior on injection. An existing liquid‐fuelled HVOF thermal spray gun is simulated using the computational fluid dynamic approach. The steady‐state gas‐phase dynamics are initialized by the introduction of liquid kerosene and oxygen which react within the combustion chamber producing a realistic compressible, turbulent jet. Discrete‐phase water droplets are injected at the powder injection port. On injection, the water droplets breakup and vaporize, while being entrained through the acceleration barrel of the HVOF system. The results obtained give an insight to the mechanism which control the water droplet sizes and disintegration process, and serve as a fundamental reference for future development of liquid feedstock devices. © 2012 American Institute of Chemical Engineers AIChE J, 2012     

Wax deposition modeling of oil/water stratified channel flow

Wax deposition modeling becomes complicated when multiphase flow is involved. Empirical heat and mass transfer correlations are unreliable for multiphase deposition modeling and full scale computational fluid dynamics calculations require expensive computational intensity. In this work, numerical methods are used to study wax deposition in oil/water stratified flow through a channel. A unidirectional flow analysis is used to calculate the nonisothermal hydrodynamics and mass transfer. It was found that the change in the position of the oil/water interface throughout the channel must be taken into accounted for the mass balance to be valid. Unfortunately, this change has not been accounted for in all previous studies. In addition, the growth of the wax deposit as a function of time along with the effect of oil/water flow rate ratio is discussed. The presence of water significantly reduces the severity of wax deposition by altering the heat and mass transfer characteristics. © 2010 American Institute of Chemical Engineers AIChE J, 2011     

非对称陶瓷膜管渗透性能的CFD模拟研究

陶瓷膜因其化学稳定性好、机械强度大等优点得到广泛应用。计算流体力学(CFD)的快速发展使得计算模拟成为研究和优化陶瓷膜管结构性能的有效手段。为了优化非对称结构陶瓷膜管的结构和操作参数,对其渗透性能进行了CFD计算模拟。针对非对称结构陶瓷膜管的膜层和过渡层的厚度在10 μm级的特点,采用Navier-Stokes方程和Darcy定律来分别描述膜管内和膜多孔介质内的纯水流动,利用多孔介质模型描述膜管的主体支撑层,用多孔跳跃边界简化膜管的膜层和过渡层,利用Konzey-Carmen方程对膜元件各层的渗透率进行估算。计算结果与实验值吻合较好,为优化陶瓷膜管的通道结构提供了便捷的工具。     

基于详细反应机理的富燃多孔燃烧制氢的计算流体力学模拟

Computational fluid dynamics （CFD） combined with detailed chemical kinetics was employed to model the filtration combustion of a mixture of methane/air in a packed bed of uniform 3 mm diameter alumina spherical particles. The standard k-ε turbulence model and a methane oxidation mechanism with 23 species and 39 elemental reactions were used. Various equivalence ratios （1.47, 1.88, 2.12 and 2.35） were studied. The numerical results showed good agreement with the experimental data. For ultra-rich mixtures, the combustion temperature exceeds the adiabatic value by hundreds of centigrade degrees. Syngas （hydrogen and carbon monoxide） can be obtained up to a mole fraction of 23%. The numerical results also showed that the combination of CFD with detailed chemical kinetics gives good performance for modeling the pseudo-homogeneous flames of methane in porous media.     

A generalized CFD model for evaluating catalytic separation process in structured porous materials

A hybrid multiphase model is developed to simulate the simultaneous momentum, heat and mass transfer and heterogeneous catalyzed reaction in structured catalytic porous materials. The approach relies on the combination of the volume of fluid (VOF) and Eulerian–Eulerian models, and several plug-in field functions. The VOF method is used to capture the gas–liquid interface motion, and the Eulerian–Eulerian framework solves the temperature and chemical species concentration equations for each phase. The self-defined field functions utilize a single-domain approach to overcome convergence difficulty when applying the hybrid multiphase for a multi-domain problem. The method is then applied to investigate selective removal of specific species in multicomponent reactive evaporation process. The results show that the coupling of catalytic reaction and interface species mass transfer at the phase interface is conditional, and the coupling of catalytic reaction and momentum transfer across fluid–porous interface significantly affects the conversion rate of reactants. Based on the numerical results, a strategy is proposed for matching solid catalyst with operating condition in catalytic distillation application.