Multiscale model based design of an energy-intensified novel adsorptive reactor process for the water gas shift reaction

In this work, an adsorptive reactor (AR) process is considered that can energetically intensify the water gas shift reaction (WGSR). To best understand AR process behavior, a multiscale, dynamic, process model is developed. This multiscale model enables the quantification of catalyst and adsorbent effectiveness factors within the reactor environment, obliviating the commonly employed assumption that these factors are constant. Simulations of the AR's alternating adsorption-reaction/desorption operation, using the proposed model, illustrate rapid convergence to a long-term periodic solution. The obtained simulation results quantify the influence of key operating conditions and design parameters (e.g., reactor temperature/pressure, W_cat/F_CO, W_ad/F_CO, F_H2O/F_CO ratios, and pellet size) on the AR's behavior. They also demonstrate, for pellet diameters used at the industrial scale, significant temporal and axial variation of the catalyst/adsorbent pellet effectiveness factors. Finally, the energetic intensification benefits of the proposed AR process over conventional WGSR packed-bed reactors are quantified.     

Coupled simulation of the flue gas and process gas side of a steam cracker convection section

A coupled simulation of the flue gas and process gas side of the convection section of a steam cracker is performed, making use of the CFD software package Fluent. A detailed overview of the operating mode of the different heat exchangers suspended in the convection section is obtained. The asymmetric inlet flow field of the flue gas in the convection section, and the radiation from the convection section walls leads to large differences in outlet temperatures of the tubes located in the same row. The flow fields and temperature fields in the tubes of a single heat exchanger differ significantly with e.g., outlet temperatures of the hydrocarbon‐steam mixture ranging from 820 K to 852 K. Moreover, the simulations reveal the presence of hot spots on the lowest tube row, possibly causing fouling. © 2009 American Institute of Chemical Engineers AIChE J, 2009     

The effect of particle rotation on the motion and rejection of capsular particles in slit pores

The results from a two‐dimensional computational model describing the motion of capsule‐shaped particles in a slit pore under small Re conditions are reported. Average particle velocities and particle rejection coefficients were determined for capsules with aspect ratios of 2 and 4. Two different approaches were used to characterize particle rotation and hydrodynamic particle‐pore wall interactions. In one approach, all sterically allowed particle orientation angles had equal probability, i.e., infinite rotational diffusion was assumed. In the second approach, particles were allowed to freely rotate in the pore; particle orientations were dictated by hydrodynamic forces acting on the particle surface and rotational particle diffusion was neglected. Minimal lateral migration across the pore was observed for the freely rotating particles. Although particle alignment was observed for the freely rotating particles, rejections predicted from the two approaches were found to be in close agreement. © 2018 American Institute of Chemical Engineers AIChE J, 64: 2828–2836, 2018     

A review of technological advances and open challenges for oil and gas drilling systems engineering

The ever-increasing quest to identify, secure, access, and operate oil and gas fields is continuously expanding to the far corners of the planet, facing extreme conditions toward exploring, securing, and deriving maximum fluid benefits from established and unconventional fossil fuel sources alike: to this end, the unprecedented geological, climatic, technical, and operational challenges have necessitated the development of revolutionary drilling and production methods. This review paper focuses on a technological field of great importance and formidable technical complexity—that of well drilling for fossil fuel production. A vastly expanding body of literature addresses design and operation problems with remarkable success: what is even more interesting is that many recent contributions rely on multidisciplinary approaches and reusable Process Systems Engineering (PSE) methodologies—a drastic departure from ad hoc/one-use tools and methods of the past. The specific goals of this review are to first review the state-of-art in active fields within drilling engineering and explore currently pressing technical problems, which are in dire need or have recently found, PSE- and/or computational fluid dynamics-relevant solutions. Then, we illustrate the methodological versatility of novel PSE-based approaches for optimization and control, with an emphasis on contemporary problems. Finally, we highlight current challenges and opportunities for truly innovative research contributions, which require the combination of best-in-class methodological and software elements in order to deliver applicable solutions of industrial importance.     

Modeling of CO2 mass transport across a hollow fiber membrane reactor filled with immobilized enzyme

The enzyme‐based contained liquid membrane reactor to capture CO₂ from the closed spaces is a very complicated process with large numbers of interdependent variables. A theoretical and experimental analysis of facilitated transport of CO₂ across a hollow fiber membrane reactor filled with immobilized carbonic anhydrase (CA) by nanocomposite hydrogel was presented. CO₂ concentration profiles in the feed gas phase and the membrane wall were achieved by numeric simulation. The effects of CO₂ concentration, CA concentration, and flow rate of feed gas on CO₂ removal performance were studied in detail, and the model solution agrees with the experimental data with a maximum deviation of up to 18.7%. Moreover, the effect of CO₂ concentration on the required membrane areas for the same CO₂ removal target (1 kg/day) was also investigated. This could provide real‐world data and scientific basis for future development toward a final efficient CO₂ removal device. © 2011 American Institute of Chemical Engineers AIChE J, 2012     

混合澄清槽数值模拟与实验研究进展

稀土是不可再生的重要战略资源,在高新技术材料中具有不可替代的战略作用。混合澄清槽具有操作稳定性好、级效率高、结构简单、易放大等优点,是稀土分离工业中使用最为广泛的萃取设备。本文概述并分析了应用于混合澄清槽模拟的数值模型,结果表明Eulerian-Eulerian多相流模型、k-?湍流模型和多参考系模型因使用简便、精度可靠、对计算机性能要求不高而被当前的研究者们大量采用。此外,针对混合澄清槽抽吸性能、混合特性和澄清特性三大重要性能指标,分别总结了影响各性能的主要参数和调控方法,分析表明在抽吸性能和混合时间方面的研究较为成熟,在液滴聚并破碎数值研究、澄清方式和改进等方面的研究相对薄弱,构建高精度网格、采用更细致分析流场时空发展趋势的大涡模拟和引入种群平衡模型等方法将是下一步深入研究混合澄清槽的重要方向。     

A functional subgrid drift velocity model for filtered drag prediction in dense fluidized bed

Due to computational time limitations, fully resolved simulations using the two‐fluid model of the flow inside industrial‐scale fluidized beds are unaffordable. The filtered approach is used to account for the effect of small unresolved scales on the large resolved scales computed with “coarse” realistic meshes. Using a fully resolved simulation, we highlight the need to account for a subgrid drift velocity to obtain the correct bed expansion when using coarse meshes. This velocity, defined as the difference between the filtered gas velocity seen by the particle phase and the resolved filtered gas velocity, modify the effective relative velocity appearing in the drag law. We close it as a correction of the resolved relative velocity depending on the filtered particle concentration and the filter size. A dynamic procedure is used to adjust a tuning parameter. Bed expansion obtained with a posteriori test on coarse‐grid simulations matches well to fully resolved simulations. © 2011 American Institute of Chemical Engineers AIChE J, 2012     

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。     

A Reynolds mass flux model for gas separation process simulation:I. Modeling and validation

Separation process undertaken in packed columns often displays anisotropic turbulent mass diffusion. The aniso-tropic turbulent mass diffusion can be characterized rigorously by using the Reynolds mass flux (RMF) model. With the RMF model, the concentration and temperature as well as the velocity distributions can be simulated numerical y. The modeled Reynolds mass flux equation is adopted to close the turbulent mass transfer equation, while the modeled Reynolds heat flux and Reynolds stress equations are used to close the turbulent heat and mo-mentum transfer equations, so that the Boussinesq postulate and the isotropic assumption are abandoned. To val-idate the presented RMF model, simulation is carried out for CO2 absorption into aqueous NaOH solutions in a packed column (0.1 m id, packed with 12.7 mm Berl saddles up to a height of 6.55 m). The simulated results are compared with the experimental data and satisfactory agreement is found both in concentration and temper-ature distributions. The sequel Part II extends the model application to the simulation of an unsteady state ad-sorption process in a packed column.     

FST高效塔板传质元件内气相流场的数值模拟

FST高效塔板是一种喷射型塔板,同鼓泡型塔板相比,具有高通量、低压降等特点。塔板传质元件的结构会很大的影响塔板的传质效率和压降,为了优化塔板结构设计,提升塔板性能,有必要研究不同结构传质元件的效果。本文使用FLUENT软件对FST高效塔板传质元件开展数值模拟研究,得到传质元件内部气相流场,对比了3种结构传质元件内部气相流场的分布情况,考察了除雾叶片、旋流叶片径向角对气相流场的影响。结果显示除雾叶片会增强传质元件的除雾效果,降低塔板的雾沫夹带,但也会带来额外的塔压降。旋流叶片径向角会增强气相旋流强度,强化传质效果,但是也会带来压降过大、回流过大的问题。为优化设计塔板传质元件,应综合考虑各结构因素的影响,合理平衡塔板压降与传质效果、除雾效果。     

应用CFD技术对工业结晶过程进行模拟和放大

Some empirical mixing models were used to describe the imperfect mixing in precipitation process.However, the models can not, in general, reflect the details of interactions between mixing and crystallization in a vessel. In this study, CFD (computational fluid dynamics) technique were developed by simulating the precipitation of barium sulphate in stirred tanks by integration of population balance equations with a CFD solver. Two typical impellers, Rushton and pitched blade turbines, were employed for agitation. The influence of feed concentration and position on crystal product properties was investigated by CFD simulation. The scale-up of these precipitators was systematically studied. Significant effect on the crystal properties was found for the scale-up under some conditions.Keywords simulation, scale up, precipitation, CFD(computational fluid dynamics)     

环缝内衬固液分离耐磨旋流器磨损的数值模拟

旋流器由于结构简单、安装方便、操作便捷等优点,被广泛应用于各个工业领域。从旋流器使用以来,磨损问题就一直受到人们的极大关注,虽然在耐磨材料方面进行了大量研究,但事实表明,旋流器磨损问题仍然存在。为了提高固液分离旋流器的耐磨性,延长旋流器的使用寿命,本文提出一种环缝内衬固液分离耐磨旋流器。基于计算流体力学(CFD)方法,应用ANSYS软件中雷诺应力模型和离散相模型,对其磨损进行了模拟研究,并与普通固液分离旋流器进行对比分析,最后对模拟准确性进行实验验证。结果表明:旋流器磨损最严重的位置位于壁面入口处、圆锥体与圆柱筒体交界处及底流口附近。对于环缝内衬旋流器,由于环缝的存在,大幅度降低了旋流器壁面的磨损。另外,因为较大固体颗粒穿过环缝进入到环缝内衬和器壁的空间中,使靠近内衬的浆体浓度降低,从而也降低了环缝内衬的磨损,这一结果体现出环缝内衬旋流器的重要工程实用意义。     

自由基聚合反应器中多尺度流场的模拟进展

自由基聚合过程中,由于混合、传递及聚合反应的相互作用使得反应器内部存在复杂的多尺度流场,例如宏观尺度的速度、浓度、温度分布,介观尺度的液滴粒径分布,微观尺度的聚合反应速率、聚合物分子量和多分散性指数分布。这些复杂的多尺度流场分布使得聚合反应器的模型化研究成为难题。本文较为系统地介绍了自由基聚合反应器中存在的多尺度现象;简述了微观尺度聚合物性质流场分布的模型化与模拟研究方法;从悬浮聚合和乳液聚合两个方面介绍了介观尺度液滴粒径分布的模拟研究进展;从非理想混合的角度阐述了宏观尺度多相流流场分布的研究进展。最后,本文分析了多尺度模型的耦合求解方法。本综述也有本文作者对这个领域的初步观点,可为聚合反应器的设计、优化和放大提供参考。     

Optimization and simulation of the Sabatier reaction process in a packed bed

The Sabatier reaction in a testing packed bed was investigated experimentally and theoretically, and was used to convert waste carbon dioxide and hydrogen to provide needed water for closing the life‐support loop on orbit in space. A three‐dimensional model including fluid flow, gas dispersion, heat and mass transfer, and chemical reaction was developed by coupling some semi‐empirical correlated equations in chemical engineering science into computational fluid dynamics theory. Good agreements between the simulating results and experimental data for the effect of some parameters on reaction verified this model, for example, heat exchange between reactor and atmosphere, the material property of reactor, the catalyst deactivated and gas mass flux and so on. By using this model as the designing tools, an optimized packed bed is proposed. Compared with the testing packed bed, the relevant reactor length can be reduced from 220 to 150 mm with the same hydrogen conversion and lower pressure drop. © 2016 American Institute of Chemical Engineers AIChE J, 62: 2879–2892, 2016     

Modeling continuous electropermutation with effects of water dissociation included

The repeating unit consisting of a cell pair of one concentrate and one feed compartment of an electropermutation stack is modeled. Both the feed and the concentrate compartments are filled with an ion‐exchange textile material. Enhanced water dissociation taking place at the surface of the membrane is included in the model as a hetrogeneous surface reaction. Results from simulations of nitrate removal for drinking water production are presented and comparisons with previous experimental results are made. The influence of both conductive and inert textile spacers on the process is investigated via simulations. © 2010 American Institute of Chemical Engineers AIChE J, 2010     

Feed distribution in distillation: Assessing benefits and limits with column profile maps and rigorous process simulation

This contribution describes the column profile map (CPM) methodology for designing distributed feed distillation columns. For non‐sharp product distributions, a case study shows that energy savings of approximately 35% can be obtained if the feed stage(s) are designed optimally. Feed distribution allows capital cost savings, expands operating leaves, and can obtain greater separation feasibility. However, this column only has benefits in ternary and higer‐order systems and when product distributions are non‐sharp. To validate these counter‐intuitive claims, a real Benzene, p‐Xylene, Toluene system is modeled using CPMs, and the resulting design parameters are transported to Aspen Plus^®. Using a sum of squared errors objective function to quantify savings, a cost saving trend very similar to the one predicted by the CPM method is obtained. This article therefore describes a complete design methodology for distributed feed systems and provides convincing evidence of benefits of such a system. © 2012 American Institute of Chemical Engineers AIChE J, 59: 1668–1683, 2013     

臭氧催化氧化反应器模拟与分析

臭氧催化氧化法是一种高效的污水处理技术,是目前污水高级处理的主要手段之一。传统的建模方法无法研究反应器内污水浓度的时空分布和操作条件对反应器的影响,本研究利用计算流体力学（CFD）,耦合多孔介质流动与传质和化学反应动力学多物理场模型,研究臭氧催化氧化过程中目标污染物浓度随时间和空间的分布情况,计算结果与实验结果有良好的一致性。进一步研究臭氧浓度和流量、循环水流量、催化剂层高度、催化剂颗粒大小等对臭氧催化氧化处理废水效率的影响,评估出最优的实验方案。结果表明,在不改变当前反应器主体结构的情况下,最优的操作条件是：臭氧浓度30～40mg/L,臭氧进口流量40～60mL/min,循环水量200～250mL/min,催化剂层填充高度600～800mm,催化剂颗粒半径大小为2mm。该研究有助于理解、设计和优化污水处理反应器。     

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     

Flue gas cleaning by periodic absorption

Simulations and designs are presented of conventional and periodic SO₂ absorption from exhaust gases using salt water as absorption solvent. Operating conditions resemble those of a maritime operation, involving relatively small amounts of SO₂, so the separation is in the linear region. The advantages of periodic operation, as already demonstrated for conventional distillation remain valid for absorption processes: Less tall towers, than staged towers are possible, or substantially less salt water is required for the process employing periodic cycling.     

CFD simulation of the hydrodynamics in an internal air-lift reactor with two different configurations

Computational fluid dynamics (CFD) was used to investigate the hydrodynamic parameters of two internal airlift bioreactors with different configurations. Both had a riser diameter of 0.1 m. The model was used to predict the effect of the reactor geometry on the reactor hydrodynamics. Water was utilized as the continuous phase and air in the form of bubbles was applied as the dispersed phase. A two-phase flow model provided by the bubbly flow application mode was employed in this project. In the liquid phase, the turbulence can be described using the k-? model. Simulated gas holdup and liquid circulation velocity results were compared with experimental data. The predictions of the simulation are in good agreement with the experimental data.