2nd Edition of Applications of Computational Fluid Dynamics (CFD) in Chemical Process Simulations

A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Chemical Processes and Systems".

Deadline for manuscript submissions: 30 September 2026 | Viewed by 5452

Special Issue Editors


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Guest Editor
School of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China
Interests: fluid mixing; stirred tank; multiphase flow; process intersification
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
College of Chemical Engineering, Huaqiao University, Xiamen 361021, China
Interests: multiphase flow and transport phenomena; computational fluid dynamics (CFD); marine polysaccharide materials and applications; process intensification technology

Special Issue Information

Dear Colleagues,

The chemical industry is fundamental to the development of human society, as it provides various necessary raw materials. As a powerful tool, CFD can be used in chemical industries to analyze and optimize chemical processes and devices, such as reactors, distillation columns, heat exchangers, etc. By predicting the flow, heat transfer, and mass transfer of the flow in the chemical process before the real process or device is established, the performance and efficiency can be realized, thus reducing the cost of the product, process development, and optimization activities, improving the process reliability and shortening the product marketing cycle.

Seeking high-quality and interesting studies on chemical processes, this Special Issue, titled “2nd Edition of Applications of Computational Fluid Dynamics (CFD) in Chemical Process Simulations”, will provide a platform for research on the latest advances in the application of CFD in this field. Topics include, but are not limited to, the following:

  • Multiphase flow in chemical processes and devices;
  • Numerical simulation of complex fluids in chemical processes and devices;
  • Heat and mass transfer numerical simulation in chemical processes;
  • Numerical simulation in micro-scaled processes;
  • Application of CFD in process intensification technology;
  • Application of CFD in producing advanced materials and new energy resources.

Prof. Dr. Ziqi Cai
Prof. Dr. Yucheng Yang
Guest Editors

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Keywords

  • fluid flow
  • multiphase
  • complex fluids
  • heat transfer
  • mass transfer
  • process intensification

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Published Papers (4 papers)

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Research

43 pages, 6577 KB  
Article
Verification of the reactingFoam Solver Through Simulating Hydrogen–Methane Turbulent Diffusion Flame, and an Overview of Flame Types and Flame Stabilization Techniques
by Osama A. Marzouk
Processes 2025, 13(11), 3610; https://doi.org/10.3390/pr13113610 - 7 Nov 2025
Viewed by 1538
Abstract
This study aims to qualitatively and quantitatively assess the ability of the flow solver “reactingFoam” of the open-source OpenFOAM software v.2506 for a control-volume-based computational fluid dynamics (CFD) solver in treating the reacting flow problem of a popular benchmarking bluff-body-stabilized turbulent [...] Read more.
This study aims to qualitatively and quantitatively assess the ability of the flow solver “reactingFoam” of the open-source OpenFOAM software v.2506 for a control-volume-based computational fluid dynamics (CFD) solver in treating the reacting flow problem of a popular benchmarking bluff-body-stabilized turbulent diffusion (non-premixed) flame, that is, the HM1 flame. The HM1 flame has a fuel stream composed of 50% hydrogen (H2) and 50% methane (CH4) by mole. Thus, the acronym “HM1” stands for “hydrogen–methane, with level 1 of jet speed”. This fuel stream is surrounded by a coflow of oxidizing air jet. This flame was studied experimentally at the University of Sydney. A measurement dataset of flow and chemical fields was compiled and made available freely for validating relevant computational models. We simulate the HM1 flame using the reactingFoam solver and report here various comparisons between the simulation results and the experimental results to aid in judging the feasibility of this open-source CFD solver. The computational modeling was conducted using the specialized wedge geometry, suitable for axisymmetric problems. The turbulence–chemistry interaction (TCI) was based on the Chalmers’ partially stirred reactor (CPaSR) model. The two-equation k-epsilon framework is used in modeling the small eddy scales. The four-step Jones-Lindstedt (JL) reaction mechanism is used to describe the chemical kinetics. Two meshes (coarse and fine) were attempted, and a converged (mesh-independent) solution was nearly attained. Overall, we notice good agreement with the experimental data in terms of resolved profiles of the axial velocity, mass fractions, and temperature. For either mesh resolution, the overall deviation between the computational results and the experimental results is approximately 8% (mean absolute deviation) and 10% (root mean square deviation). These are favorably low. The current study, and the presented details about the reactingFoam solver and its implementation, can be viewed as a good case study in CFD modeling of reacting flows. In addition, the information we provide about the measurement dataset, the emphasized recirculation zone, the entrainment phenomena, and the irregularity in the radial velocity can help other researchers who may use the same HM1 data. Full article
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18 pages, 4517 KB  
Article
Research and Experimentation on Pneumatic Particle Transport in Confined Spaces of Offshore Oil and Gas Wells Based on DEM-CFD Coupling Method
by Jiming Song, Yuliang Lu, Dongtao Liu, Qiaogang Xiao, Kezheng Du, Xinjie Wei, Yajun Yu and Heng Zhang
Processes 2025, 13(11), 3599; https://doi.org/10.3390/pr13113599 - 7 Nov 2025
Viewed by 590
Abstract
To optimize the corrosion mitigation process in the annular space of oil and gas well pipelines, this study introduces a secondary acceleration pneumatic conveying device for particles within the confined spaces of offshore oil and gas wells. This approach addresses the limitations of [...] Read more.
To optimize the corrosion mitigation process in the annular space of oil and gas well pipelines, this study introduces a secondary acceleration pneumatic conveying device for particles within the confined spaces of offshore oil and gas wells. This approach addresses the limitations of traditional offshore hydraulic transportation, which can lead to corrosion failure of drug particles. The study investigates the motion mechanisms of drug particles within the pipeline and identifies the critical structural parameters that influence the smooth transport of these particles. A DEM-CFD coupled simulation methodology was employed to conduct single-factor experiments on the minimum air pressure and particle injection quantity required for stable transportation. The results demonstrate that at an air pressure of 0.25 MPa, no particle retention or accumulation occurs within the pipeline, thereby satisfying the engineering requirements. A Box–Behnken three-factor, three-level experimental design was used to perform response surface analysis on the pneumatic device. The findings reveal that the particle outlet velocity initially increases and then decreases with the air injection angle, while the outlet velocity progressively increases with the diameter of the conveying hole and the number of small holes. The maximum outlet velocity achieved is 8 m/s, with the optimal structural parameters identified as an air injection hole diameter of 2.96 mm, an air injection angle of 47°, and 24 small holes. The simulation model was calibrated and validated through fluidized bed experiments, and the simulation optimization was further confirmed via bench-scale particle transportation tests. This research provides a theoretical framework and engineering guidance for optimizing pneumatic particle transport in the confined spaces of offshore oil and gas wells. Full article
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13 pages, 2049 KB  
Article
Polymerization Reaction Kinetics of Poly α-Olefin and Numerical Simulation of a Continuous Polymerization Reactor
by Jianxin Shi, Jinxue He, Qiang Yao, Ruilong Li, Dan Liu, Xuemei Liang and Lin Wang
Processes 2025, 13(11), 3375; https://doi.org/10.3390/pr13113375 - 22 Oct 2025
Viewed by 846
Abstract
The hydrodynamic and reaction characteristics of poly-alpha-olefin (PAO) polymerization in a continuous stirred tank reactor (CSTR) under Eulerian–Eulerian multiphase flow and a finite-rate chemical kinetics model were studied in this paper. A mathematical framework correlating 1-decene conversion with operational and structural parameters was [...] Read more.
The hydrodynamic and reaction characteristics of poly-alpha-olefin (PAO) polymerization in a continuous stirred tank reactor (CSTR) under Eulerian–Eulerian multiphase flow and a finite-rate chemical kinetics model were studied in this paper. A mathematical framework correlating 1-decene conversion with operational and structural parameters was established. Numerical simulations revealed an axial circulation flow pattern driven by combined impellers, with internal coils enhancing heat exchange and flow guidance. The gaseous catalyst, injected below the turbine impeller, achieved rapid dispersion and low gas holdup. The results demonstrated that 1-decene conversion exhibited insensitivity to impeller speed under fully turbulent mixing (mixing time <0.15% of space time), suggesting limited mass transfer benefits from further speed increases. Conversion positively correlated with temperature and space time, albeit with diminishing returns at prolonged durations. Series reactor configurations improved conversion efficiency, though incremental gains decreased with additional units. Optimal reactor design should balance conversion targets with economic factors, including energy consumption and capital investment. These findings provide critical insights into scaling PAO polymerization processes, emphasizing the interplay between reactor geometry, mixing dynamics, and reaction kinetics for industrial applications. Full article
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16 pages, 4948 KB  
Article
Residence Time Distribution of Variable Viscosity Fluids in the Stirred Tank
by Guangshuo Wu, Linxi Li, Zhipeng Li, Junhao Wang and Zhengming Gao
Processes 2025, 13(9), 2997; https://doi.org/10.3390/pr13092997 - 19 Sep 2025
Viewed by 1988
Abstract
Stirred tanks are widely used in polymerization processes, where the residence time distribution (RTD) significantly affects monomer conversion and polymer quality. In this study, the RTD in the stirred tank with both constant and variable viscosity fluids was investigated numerically. To account for [...] Read more.
Stirred tanks are widely used in polymerization processes, where the residence time distribution (RTD) significantly affects monomer conversion and polymer quality. In this study, the RTD in the stirred tank with both constant and variable viscosity fluids was investigated numerically. To account for the viscosity evolution during polymerization, a model relating fluid viscosity to the mean age of the fluid was developed. After verifying mesh and time step independence, the effects of impeller speed, fluid space time, and viscosity varying on RTD were examined in both single-tank and two-tank configurations. Compared to the constant-viscosity fluids, the variable-viscosity fluid shows different flow behaviors such as dead zones and short-circuiting. Analysis based on the number of tanks in series showed that increasing impeller speed and extending space time can enhance mixing efficiency, where the improved mixing in the second stage of the two-tank configuration eliminated the concentration fluctuations caused by recirculating flow in the first tank, which may result in a more uniform RTD curves. Full article
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