Reactive Flow Model Research Articles

Investigating the formation of soot in CH4 pyrolysis reactor: A numerical, experimental, and characterization study

Methane pyrolysis is a promising method for eco-friendly hydrogen production, but soot formation and carbon interaction pose challenges for scaling up. Therefore, understanding the dynamics of soot formation and carbon deposition is crucial. This study delves into the intricacies of soot formation in methane pyrolysis under industrially relevant conditions, namely operations at atmospheric pressure, employing a H2:CH4 ratio of 2 and exploring a range of hot zone temperatures (1473 K, 1573 K, 1673 K, and 1773 K) with a 5 s residence time. Utilizing a detailed gas-phase kinetic model with direct carbon deposition reactions, the research adopts the method of moments coupled with a one-dimensional plug flow reactor model to simulate soot formation. The model is validated by characterizing soot particles that were produced in a pyrolysis reactor by means of transmission electron microscopy, Dynamic light scattering (DLS), and Raman spectroscopy. Results show that lower temperatures lead to nucleation-dominated growth, whereas higher temperatures significantly restrain particle growth due to carbon deposition. DLS data indicate a complex balance between particle growth and deposition processes. These findings provide insights into operational parameters that can enhance reactor performance and sustainability in hydrogen production processes by mitigating soot and carbon deposition.

Simulation analysis of gas-solid two-phase flow and reaction in a novel catalytic cracking reactor

A gas-solid two-phase flow reaction model was developed to evaluate the performance of a novel catalytic cracking reactor in the residue-to-chemicals (RTC) process. Coupled TFM, EMMS drag, and 12-lump kinetic models were employed to simulate the flow reaction process. The reaction temperature and product yields at the reactor exit aligned well with real industrial RTC reactor test results, indicating the reliability and effectiveness of the coupling model. Catalyst particles formed an internal circulation structure in the reactor, increasing the instantaneous catalyst-to-oil ratio. The reactor exhibited low axial and radial temperature gradients with higher reaction temperatures, accelerating the catalytic cracking rate and enhancing the selectivity for high-value products. The effects of the catalyst-to-oil ratio, catalyst inlet temperature, and feedstock mass flow rate on the flow reaction process were optimized. Results showed that both the catalyst-to-oil ratio and catalyst inlet temperature influenced the overall catalyst velocity distribution. Within the limit range, increasing the catalyst-to-oil ratio increased feedstock conversion, gasoline, LPG, dry gas, and coke yields, but decreased diesel yield. Conversely, increasing the feedstock mass flow rate showed opposite trends. Different trends in product yields were observed with varying inlet catalyst temperatures, with optimal product distribution at 973.15 K.

Impact of random packing on residence time distribution of particles in bubbling fluidized beds: Part 1–cross-current flow reactors

In this work, the influence of employing random packings on the residence time distribution in a bubbling fluidized bed is investigated. The bubbling fluidized bed cold-flow reactor setup allows for continuous cross-current flow of particles. Expanded clay aggregate (ECA) is employed in the packed-fluidized bed experiments as the packing. The effects of different parameters such as packing type (ECA or no packing), Fluidization number (4.4, 6.6, and 8.8), and solid throughflow rates (92, 133, and 164 g/s) are investigated. The axial dispersion and tank-in-series models are used to categorize flow patterns of particles in the packed-fluidized beds and compared to beds using no packing. Results show that the vessel’s dispersion number for solids decreases in the presence of ECA packings up to fourfold compared to unpacked beds. Furthermore, tank-in-series model shows that the number of tanks for experiments utilizing packing increases by up to threefold compared to unpacked beds. The experimental results are also compared to a model known as a hybrid model. The hybrid model considers a continuous-stirred-tank-reactor in series with a plug-flow-reactor. Comparison of the model to the measured data shows a clear shift of the relative size or residence time from the stirred tank reactor towards the plug flow reactor with axial dispersion in the packed-fluidized bed compared to a bed with no packing. Also the vessel dispersion number of the plug flow reactor model with axial dispersion is significantly decreased in the case of packed-fluidized bed.

A Learning‐Based Multiscale Model for Reactive Flow in Porous Media

A Learning‐Based Multiscale Model for Reactive Flow in Porous Media

Improve the thermal performance of precooler by enhancing the utilization of chemical heat sink: Refined design method and characteristic analysis

The chemical heat sink of the coolant plays a crucial role in enhancing the performance of the precooler, which affects the overall performance of the air-breathing precooled engines. The conventional thermal design method for precoolers cannot accurately evaluate the chemical heat sink of coolants. To address this crucial issue, this paper proposes a refined model that considers the chemical reaction processes of n-Decane, based on a two-dimensional discretization unit model and the plug flow reactor model incorporating molecular-level chemical reaction mechanisms. The validation of this model is conducted by comparing it with publicly accessible data and computational fluid dynamics simulations, thereby demonstrating its excellent accuracy. Subsequently, an analysis is conducted on the factors influencing the chemical heat sink release of the coolant within the precooler, and enhanced design criteria for optimizing chemical heat sink utilization are proposed. Building upon these considerations, the performance of a precooler with a design point of Mach number 5 under off-design conditions was analyzed. The findings indicate that employing rational design methods can enhance the chemical heat sink efficiency of endothermic fuels by 8.0%, along with a concurrent 10.3% increase in the total heat sink. This underscores the significance of considering the impact of the chemical heat sink of endothermic fuels in the design of precoolers. In the case presented in this paper, the contribution of the chemical heat sink to the total heat sink within the n-Decane precooler could reach 35.3%.

Determining kinetics of fast exothermic reactions using a flow calorimeter

Continuous flow calorimeters are considered an emerging technique due to their ability to reduce safety issues associated with highly exothermic rapid reactions. In this study, a custom-made isoperibolic flow calorimeter was constructed, which uses a pyroelectric IR Sensor for temperature profile recording. The objective of this study is to validate the reactor concept for the determination kinetic parameters. Residence time distribution (RTD) analysis was conducted to assess the mixing performance of the packed-bed reactor employed in the calorimeter. This calorimeter was connected to a custom-made conductivity flow cell (CFC), to measure the in-line conductivity of the outlet stream. An axially dispersed plug flow reactor model (AD-PFR) is required to be able to incorporate the non-ideal behaviour of the flow. The experimental apparatus design and methodology was validated by conducting the hydrolysis of acetic anhydride. The activation energy, EA and the pre-exponential factor, ln(k0) for the hydrolysis of acetic anhydride were found to be 52.05 kJ mol−1 and 12.26 (s−1), respectively, which falls within the range of reported values. The new flow calorimeter proved to be effective, and accurate.

Shallow beds are not plug flow reactors – Analysis of kinetic data in the presence of axial dispersion effects

Laboratory-scale shallow beds filled with catalyst particles are frequently used in catalyst screening, activity tests and kinetic measurements. Often the experimental data are interpreted with plug flow or differential reactor models. Residence time measurements have shown large deviations from ideal plug flow behavior in shallow beds, indication the presence of axial dispersion effects, i.e. is backmixing and diffusion in the bed. The behavior of laboratory-scale bed reactors was investigated by theoretical considerations of the axial dispersion model and numerical simulations in the Damköhler-Péclet space. The results revealed that large errors in kinetic parameters can appear when the dispersion model is replaced by the plug flow model. This key effect was quantified using the ratio (F) of two Damköhler numbers: the real one, and the one wrongly estimated on experimental data affected by dispersion problems and interpreted with ideal plug-flow approach. Thus, the effect of back-mixing is evaluated varying a single parameter of the kinetic model, namely the rate constant. The conclusions are valid for power-law, Langmuir-Hinshelwood and Eley-Rideal kinetics.

Representative Dynamic Accumulation of Hydrate-Bearing Sediments in Gas Chimney System since 30 Kyr BP in the QiongDongNan Area, Northern South China Sea

A stratigraphic complex composed of mass transport deposits (MTDs), where the gas occurrence allows for the formation of a gas chimney and pipe structure, is identified based on seismic interpretation in the QiongDongNan area of the northern South China Sea. During the Fifth Gas Hydrate Drilling Expedition of the Guangzhou Marine Geological Survey, this type of complex morphology that has close interaction with local gas hydrate (GH) distribution was eventually confirmed. A flow-reaction model is built to explore the spatial–temporal matching evolution process of massive GH reservoirs since 30 kyr before the present (BP). Five time snapshots, including 30, 20, 10, and 5 kyr BP, as well as the present, have been selected to exhibit key strata-evolving information. The results of in situ tensile estimation imply fracturing emergence occurs mostly at 5 kyr BP. Six other environmental scenarios and three cases of paleo-hydrate existence have been compared. The results almost coincide with field GH distribution below the bottom MTD from drilling reports, and state layer fracturing behaviors always feed and probably propagate in shallow sediments. It can be concluded that this complex system with 10% pre-existing hydrates results in the exact distribution and occurrence in local fine-grained silty clay layers adjacent to upper MTDs.

Periodic Optimal Control of a Plug Flow Reactor Model with an Isoperimetric Constraint

We study a class of nonlinear hyperbolic partial differential equations with boundary control. This class describes chemical reactions of the type “A→\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$A \\rightarrow $$\\end{document} product” carried out in a plug flow reactor (PFR) in the presence of an inert component. An isoperimetric optimal control problem with periodic boundary conditions and input constraints is formulated for the considered mathematical model in order to maximize the mean amount of product over the period. For the single-input system, the optimality of a bang-bang control strategy is proved in the class of bounded measurable inputs. The case of controlled flow rate input is also analyzed by exploiting the method of characteristics. A case study is performed to illustrate the performance of the reaction model under different control strategies.

Influence of fractures and heat transmission on wormhole propagation in fractured carbonate rocks

Carbonate reservoirs exhibit significant heterogeneity and often contain natural fractures. Matrix acidizing is a commonly used technique in fractured carbonate formations. Currently, the influences of natural fractures and the acid-rock molar reaction heat on wormhole propagation are rarely considered in acidizing models. In this paper, the two-scale continuum model, the embedded discrete fracture models (EDFM), and the heat transfer model are combined to develop a computational model of acidic fluid reactive flow in carbonate rocks with a complex fracture network that takes into account temperature variations. The model considers not only the temperature variation caused by the acid-rock molar reaction heat, but also simulates carbonate acidizing with any complex fracture network. Numerical simulations of the model were carried out to obtain the wormhole propagation patterns and the breakthrough curves under different conditions, and the simulation results were in good agreement with those of previous study. In particular, the sensitivity of fracture permeability, acid concentration, acid temperature and matrix porosity heterogeneity during acidizing is studied. The simulation results show that fractures can significantly alter the structure of wormholes and decrease the pore volume of acid required to reach the breakthrough (PVBT). However, fractures have minimal impact on the growth structure of wormholes prior to encountering fractures. During the reaction, the highest temperature was observed at the front end of the wormhole, and it was found that the optimum injection rate increased with the increase of the injected acid temperature. Lowering the temperature of the acid can enhance the efficiency of acidizing in fractured carbonate formations, particularly when applied at an optimal injection rate. When carbonate formations have well-developed fractures, the structure of the wormholes is insensitive to the heterogeneity of the matrix porosity, and they tend to grow along the fractures.

Validation Assessment of Turbulent Reacting Flow Model Using the Area-Validation Metric on Medium-Scale Methanol Pool Fire Results

Abstract Accident analysis and ensuring power plant safety are pivotal in the nuclear energy sector. Significant strides have been achieved over the past few decades regarding fire protection and safety, primarily centered on design and regulatory compliance. Yet, after the Fukushima accident a decade ago, the imperative to enhance measures against fire, internal flooding, and power loss has intensified. Hence, a comprehensive, multilayered protection strategy against severe accidents is needed. Consequently, gaining a deeper insight into pool fires and their behavior through extensive validated data can greatly aid in improving these measures using advanced validation techniques. A model validation study was performed at Sandia National Laboratories (SNL) in which a 30-cm diameter methanol pool fire was modeled using the SIERRA/Fuego turbulent reacting flow code. This validation study used a standard validation experiment to compare model results against, and conclusions have been published. The fire was modeled with a large eddy simulation (LES) turbulence model with subgrid turbulent kinetic energy closure. Combustion was modeled using a strained laminar flamelet library approach. Radiative heat transfer was accounted for with a model utilizing the gray-gas approximation. In this study, additional validation analysis is performed using the area validation metric (AVM). These activities are done on multiple datasets involving different variables and temporal/spatial ranges and intervals. The results provide insight into the use of the area validation metric on such temporally varying datasets and the importance of physics-aware use of the metric for proper analysis.

Multiscale modeling of reactive flow in heterogeneous porous microstructures

This paper presents a multiscale reactive flow model to simulate in-situ leaching of copper in heterogeneous porous microstructures. The introduced workflow combines fluid flow simulation with advection-diffusion-reaction simulation, both required to model reactive flow. The proposed workflow can include the fluid flow in resolved and unresolved pore structures and utilizes required parameters from molecular simulation (ionic diffusivity) and reaction databases (reaction rate parameters). The modeling approach is validated by comparing results to other open-source codes for a model calcite dissolution on acid injection. This model is applied to copper mining by leaching to analyze the reactive flow through a fractured digital rock model of a subsurface sample. Results are analyzed by tracking the concentration distribution along the pore space structure and calculating the outlet concentration of copper to conform the leaching path. Several sensitivity studies are performed to show the robustness of the modeling framework as well as to investigate the importance of each of these parameters on copper production. The complexity of the model is systematically increased from a single scale surface reaction model, to consider the influence of competitive bulk solution reactions, and finally to include flow through porous media to model multiscale reactive flow. This study shows that a multi-scale flow model with homogeneous bulk and heterogeneous surface reactions is required to accurately model copper leaching.

Experimental and numerical investigation on the pyrolysis of oil shale particles in a bubbling fluidized bed

The efficient utilization of oil shale resource is beneficial to environment and the resource diversity. In this work, a bubbling fluidized bed (BFB) reactor was first used to pyrolyze Huadian oil shale experimentally, mainly focusing on the influence of fluidization flow rates. The yield of shale oil, char and non-condensable gas varies little at different fluidization flow rates, but the components in shale oil are different due to the secondary cracking, such as the fractions and species of aliphatic hydrocarbons, aromatic hydrocarbons and non-hydrocarbons. Then, the dense discrete phase model (DDPM) was used to track the trajectories of oil shale particles with different diameters in a bubbling fluidized bed. Population balance model (PBM) coupled Eulerian model was used to well describe the bubbling status of bed materials to characterize the hydrodynamic behaviors. Furthermore, a segmented kinetic model was compiled by UDF module to illuminate the pyrolysis of oil shale particles. The multi-phase reactive flow modeling clearly indicated the distribution of oil shale particles and gaseous products in BFB reactor, as well as pyrolysis time and the secondary cracking at different fluidization flow rates. In summary, this work provides a reference basis for complete pyrolysis of oil shale particles in a bubbling fluidized bed and generating shale oil with high yield and good quality.

Multiphase reactive flow and heat transfer simulations in the unlocking components of an ultra-low shock pyrotechnic separation nut

This study presents a multiphase reactive flow and conjugate heat transfer model for the unlocking components in an ultra-low shock pyrotechnic separation nut. The process of the shape memory alloy (SMA) tube heated by the heat released from the combustion of the micro gas pyrotechnic charges was simulated. The established model was validated by comparing the simulation with experimental results for the temperature of the outer wall of the SMA tube. Then, the detailed ignition and combustion of micro gas pyrotechnic charges, transient flow of combustion products, and heat transfer in the SMA tube were analyzed. The effects of the amount and burning rate of micro gas pyrotechnic charges on the unlocking time were investigated. It is found that the unlocking time decreases with an increase in the amount of micro gas pyrotechnic charges. Moreover, the reduction range of the unlocking time decreases with the increase in the amount of micro gas pyrotechnic charges. Reducing the differences in the burning rate contributes to enhancing the consistency of unlocking time.

Microcontinuum approach to multiscale modeling of multiphase reactive flow during mineral dissolution

Microcontinuum approach to multiscale modeling of multiphase reactive flow during mineral dissolution

Performance of explicit and IMEX MRI multirate methods on complex reactive flow problems within modern parallel adaptive structured grid frameworks

Large-scale multiphysics simulations are computationally challenging due to the coupling of multiple processes with widely disparate time scales. The advent of exascale computing systems exacerbates these challenges since these systems enable ever-increasing size and complexity. In recent years, there has been renewed interest in developing multirate methods as a means to handle the large range of time scales, as these methods may afford greater accuracy and efficiency than more traditional approaches of using implicit-explicit (IMEX) and low-order operator splitting schemes. However, to date there have been few performance studies that compare different classes of multirate integrators on complex application problems. In this work, we study the performance of several newly developed multirate infinitesimal (MRI) methods, implemented in the SUNDIALS solver package, on two reacting flow model problems built on structured mesh frameworks. The first model revisits prior work on a compressible reacting flow problem with complex chemistry that is implemented using BoxLib but where we now include comparisons between a new explicit MRI scheme with the multirate spectral deferred correction (SDC) methods in the original paper. The second problem uses the same complex chemistry as the first problem, combined with a simplified flow model, but runs at a large spatial scale where explicit methods become infeasible due to stability constraints. Two recently developed IMEX MRI multirate methods are tested. These methods rely on advanced features of the AMReX framework on which the model is built, such as multilevel grids and multilevel preconditioners. The results from these two problems show that MRI multirate methods can offer significant performance benefits on complex multiphysics application problems and that these methods may be combined with advanced spatial discretization to compound the advantages of both.

Effect of gas temperature on carbon soot oxidation via non-thermal plasma: two-dimensional numerical study integrating reactive flow and discharge models.

Non-thermal plasma (NTP) efficiently regenerates diesel particulate filters by oxidizing carbon soot (CS) at low temperatures. However, numerical studies on the spatial characteristics of CS oxidation by NTP are scarce. In addition, the influence of background gas heating on the CS-oxidizing performance by NTP remains inadequately understood. This research investigates the impact of gas temperature (323-573K) on heterogeneous CS oxidation using NTP in a two-dimensional configuration. The results indicate that CS is mainly oxidized by [Formula: see text], [Formula: see text], and [Formula: see text] during NTP treatment. The energy efficiency of CS removal by NTP ranges from 0.1 to 2.6g kWh-1 for varying gas temperature and applied voltage, consistent with previous research. Higher gas temperatures enhance both CS removal rate and efficiency, whereas higher applied voltages enhance rate at the expense of efficiency. The study also assesses energy conversion efficiency from electrical power input to chemical bonding energy during CS oxidation by NTP, yielding 0.03 to 0.23% efficiency for the considered gas temperature and voltage ranges, with higher temperatures leading to better efficiency.

Exploration of KCl deposition dynamics for the formation of coarse and fine layer deposits

In biomass and waste combustion, the release of KCl into the gas phase results in its deposition on heat exchanger surfaces, enhancing their stickiness and accelerating deposit buildup from incoming ash particles. Despite this, the mechanisms governing KCl deposition remain inadequately explored. KCl has been observed to form either a fine, powdery layer through thermophoresis of nucleated KCl particles or a crystal-like, coarse layer through heterogeneous condensation of KCl vapor. However, the quantitative assessment of coarse and fine layer formation has never been performed. In this study, an entrained flow reactor and mechanistic model were employed to analyze KCl deposition behavior, examining the effect of probe temperature and exposure time. Quantification of both the coarse and fine deposit layers was accomplished. Probe temperature was found to have no influence on the deposition in the range from 300 °C – 595 °C. For coarse layer formation, the critical factor was the development of a fine layer upon which the crystal-like structure of the coarse layer grows. Lower probe temperatures accelerate initial layer formation, initiating the coarse section sooner. Additionally, it slightly increases nucleation and condensation, however, nucleation is increased stronger resulting in a lower ratio of coarse to fine deposit. The quantification of the coarse mass, in conjunction with the simulation, provides a first estimation of the critical mass required to initiate heterogeneous condensation on a steel tube. In this study, a critical mass of 1.26e-3 g/cm2 was determined.

Research on high efficiency and retarded autogenous mud acid for plugging removal in a sandstone reservoir—Example of Bai 823 well area

AbstractAcidification, as an effective measure to remove blockages and restore oil well productivity, has received widespread concern. However, conventional acid systems can only be used to unblock near‐wellbore zones and are difficult to act on far‐wellbore reservoirs. In this article, scanning electron microscope, energy‐dispersive X‐ray spectroscope, and X‐ray diffractometer were used to analyze the blockages in the Bai 823 well area, and it was determined that their main components were CaCO3 and FeCO3, which provided the basis for the construction of the unblocking formula. Then, the acid dissolution experiments on the plugging materials showed that the dissolution rate of 10% HCl can reach more than 85% for the scale sample; the acid dissolution experiments on the rock sample showed that the autogenous mud acid has better dissolution performance and better retardation performance for the rock sample, and the effective action time is longer, so it can be used for deeper unplugging of the reservoir. Finally, the process parameters such as the optimal acid concentration, acid dosage, and discharge volume were optimized by establishing the fracture‐matrix acid flow reaction model. Research results indicate that the autogenous mud acid can act on the blockage in the far‐wellbore area to improve the acidification effect.

Dispersion-Preserving Implicit–Explicit Numerical Methods for Reactive Flow Models

Chemical reactions occur everywhere in both natural and artificial systems. Some of the reactions occur during the flow of a fluid (such a process is referred to as a reactive flow). Given the hazardous nature of some reactive flows, computer simulations (rather than physical experiments) are necessary for ascertaining or enhancing our understanding of such systems. The process of simulation involves mathematical and numerical modeling of the reactive flows. Mathematical models for reactive flow problems are complicated partial differential equations that often lack exact solutions, thus, numerical solutions are employed. Numerical methods must preserve almost all the relevant properties of the problem for accuracy reasons. Dispersion relations are important properties of wave propagation problems and numerical methods that satisfy them are called dispersion preserving methods. Furthermore, stiff transport models are wave propagation problems that cannot be solved efficiently with explicit methods. However, fully implicit methods are computationally expensive. A combination of implicit and explicit methods called implicit–explicit methods is usually employed to efficiently resolve stiffness. An example of problems of interest in this regard are the advection–diffusion–reaction (ADR) models. In this discussion, spectral analysis is performed on two implicit–explicit methods to ascertain their dispersion preserving abilities in order to determine their suitability for simulating general stiff reactive flow problems. The analysis shows that both implicit–explicit methods are dispersion preserving, however, one particular method is more suitable for general wave propagation problems.