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

Deadline for manuscript submissions: 31 May 2025 | Viewed by 11272

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Special Issue Editors

Prof. Dr. Ziqi Cai

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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

Dr. Jinjin Zhang

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Guest Editor

College of Chemistry and Chemical Engineering, Shandong University of Technology, Zibo 255000, China
Interests: solid oxide fuel cell; 3D printing; multi-physical field modelling; CFD; multiphase flow reactor

Special Issue Information

Dear Colleagues,

The chemical industry is fundamental in the development of human society by providing 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 and so on. 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 cycling.

With the purpose of seeking high quality and interesting work on chemical processes, this Special Issue on “Applications of Computational Fluid Dynamics (CFD) in Chemical Process Simulations” is released to provide a window for the latest advances in the application of CFD in this field. Topics include, but are not, limited to:

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 the production of advanced materials and new energy resources.

Prof. Dr. Ziqi Cai
Dr. Jinjin Zhang
Guest Editors

Manuscript Submission Information

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Keywords

fluid flow
multiphase
complex fluids
heat transfer
mass transfer
process intensification

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Published Papers (11 papers)

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Research

20 pages, 13904 KiB

Open AccessArticle

Numerical Simulation of the Interfacial Dynamics of Highly Viscous Fluid on a Single Packing Element by the Volume-of-Fluid Method

by Xin Liu, Junhao Wang and Zhengming Gao

Processes 2025, 13(4), 1238; https://doi.org/10.3390/pr13041238 - 19 Apr 2025

Viewed by 170

Abstract

The dynamic characteristics of liquid with high viscosity impact on stagnant packing are investigated by a computational fluid dynamics (CFD) method. The three-dimensional model, employing the volume-of-fluid (VOF) approach, simulates the evolution of liquid profiles and describes four interaction stages—approaching, encapsulation, uncovering, and detachment—between the liquid and the packings, including Raschig rings, Pall rings, and Cascade mini rings. Based on the analysis of liquid dynamic behavior, the effects of packing type, packing size, and liquid viscosity on the liquid holding volume, film area, and surface renewal rate of highly viscous fluid in packing are analyzed. Furthermore, a correlation is developed to predict the specific area of liquid in terms of dimensionless numbers. This work provides a fundamental reference for realizing the interfacial characteristics in packed columns involving highly viscous fluids. Full article

(This article belongs to the Special Issue Applications of Computational Fluid Dynamics (CFD) in Chemical Process Simulations)

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18 pages, 6062 KiB

Open AccessArticle

Predicting Multi-Dense Jet Concentration Fields Using a Field Reconstruction Machine Learning Framework

by Xiaohui Yan, Chuyao Luo, Zhuo Wang, Sidi Liu and Zuhao Zhu

Processes 2025, 13(3), 863; https://doi.org/10.3390/pr13030863 - 14 Mar 2025

Viewed by 306

Abstract

Jet phenomena have significant applications in environmental engineering, chemical process simulations, fluid dynamics, and pollutant dispersion. However, traditional physical models and numerical simulation methods face challenges such as high computational cost and limited accuracy when dealing with complex jet phenomena, such as systems with multiple inclined dense jets. To address this issue, this study proposes a field reconstruction machine learning algorithm to model the concentration field of multiple inclined dense jets. A comprehensive dataset was constructed through computational fluid dynamics (CFD) simulations, and a field reconstruction LightGBM model was trained and compared with field reconstruction approaches based on the XGBoost, GradientBoostingRegressor, and KNN algorithms to validate its superiority in this physical problem. Through testing, the R² value of LightGBM is close to 0.99, and the RMSE value is around 0.001. The results show that the LightGBM model can accurately predict the mixing and diffusion processes of the jets and exhibits higher prediction accuracy and stability compared to other machine learning methods used in this study, particularly in the complex flow environment of high-density jets. This study provides new ideas and tools for researching jet characteristics and offers theoretical support for engineering emission optimization. Full article

(This article belongs to the Special Issue Applications of Computational Fluid Dynamics (CFD) in Chemical Process Simulations)

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21 pages, 5460 KiB

Open AccessArticle

A Random Forest-Based Method for Jet Concentration Prediction in Stratified Fluid Environments: Application and Comparison with Traditional Models

by Xiaohui Yan, Xiaoxue Chi, Sidi Liu, Ziming Song and Liyan Lv

Processes 2025, 13(3), 726; https://doi.org/10.3390/pr13030726 - 3 Mar 2025

Viewed by 575

Abstract

In engineering fluid dynamics and environmental science, jet concentration prediction is a complex multivariable problem influenced by multiple factors. The accurate simulation and prediction of jet behavior are of significant theoretical and practical importance. However, traditional methods such as theoretical analysis and empirical formulas are applicable in simple or idealized environments and have limited applicability and accuracy in complex multilayered fluids. Computational fluid dynamics (CFD) can simulate more complex flow and concentration distributions but requires substantial computational resources. Therefore, this paper proposes a jet concentration prediction method based on a random forest model in a linear stratified environment. It uses OpenFOAM for flow field simulation to construct a comprehensive dataset, which is divided into training, validation, and test sets in a 6:2:2 ratio, and applies the random forest model for concentration prediction. By comparing it with support vector regression, linear regression, genetic programming, and Adaptive Boosting methods, the superiority of the random forest model in jet concentration prediction is validated. The results show that the overall R² value of the random forest model reaches 0.99, which is closest to 1, with the lowest RMSE value. It can provide accurate predictions in a short time and has a strong generalization capability. This study offers an efficient and precise alternative method for jet concentration prediction, maintaining a high prediction accuracy while reducing computational resource consumption, and providing strong support for practical engineering applications in fluid dynamics, chemical processes, environmental science, and related fields. Full article

(This article belongs to the Special Issue Applications of Computational Fluid Dynamics (CFD) in Chemical Process Simulations)

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17 pages, 7075 KiB

Open AccessArticle

A Numerical Analysis of the Descending Behaviors of Clusters at the Wall of the Circulating Fluidized Bed Riser

by Niannian Liu, Shaowei Wang, Heng Zhang and Qingxi Cao

Processes 2025, 13(2), 409; https://doi.org/10.3390/pr13020409 - 4 Feb 2025

Viewed by 521

Abstract

Particle clusters at the wall of the CFB riser have significant effects on the bed-to-wall heat transfer and abrasion, while their descending behaviors are not well understood because the entire descending process is difficult to track with experiments, due to the limitations of measurement technology. In this study, the gas–particle two-phase flow in the CFB riser is simulated using the LES-DSMC method. The entire descending process of the cluster is recognized using a method that involves identifying the continuity of periods in which clusters appear in the successive cells at the wall. Then, the transient velocity, drag force, and particle concentration of the descending cluster as a function of its traveling distance are obtained. The results show that the descending clusters at the wall of the CFB riser are dynamic collections of particles. Their lifetimes are in the range of 0.2~0.5 s. During the descending processes, they are accelerated, and their particle concentrations are continuously decreased. The variation in the particle concentration, velocity, and drag force of different descending clusters indicates that they travel highly similar distances and fluidization velocity has little effect on them. Full article

(This article belongs to the Special Issue Applications of Computational Fluid Dynamics (CFD) in Chemical Process Simulations)

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25 pages, 3469 KiB

Open AccessArticle

Study of the Influence of the Mean Particle Diameter Choice and the Fractions Number on the Quality of Fluidized Bed Numerical Simulation

by Sergei A. Solovev and Olga V. Soloveva

Processes 2024, 12(11), 2528; https://doi.org/10.3390/pr12112528 - 13 Nov 2024

Viewed by 692

Abstract

We investigate the choosing of the fractions number for numerical simulation of a polydisperse bubbling fluidized bed using the Sauter mean diameter. The results were verified using experiments from a glass tube with a diameter of 2.2 cm and a height of 50 cm. As a fluidizing agent, air with a velocity of 0.0716 m/s to 0.1213 m/s was used. Polydispersed aluminum oxide particles with a diameter size of 20–140 µm were used as a solid phase. We propose a simple method for choosing the fractions number for the polydispersed granular phase in order to improve the quality of the numerical simulation results. In this study, we consider the Sauter mean diameter D₃₂ for each selected group of particles for the solid phase. By increasing the number of solid phase fractions, it is possible to obtain a mean boundary of the bubbling fluidized bed close to the observed experimental results. In our study, the division of polydispersed powder into four distinct solid-phase fractions enabled us to attain satisfactory agreement with experiments regarding the average value of the bed boundary. Full article

(This article belongs to the Special Issue Applications of Computational Fluid Dynamics (CFD) in Chemical Process Simulations)

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18 pages, 16437 KiB

Open AccessArticle

CFD Simulation of Mixing Forest Biomass to Obtain Cellulose

by Adolfo Angel Casarez-Duran, Juan Carlos Paredes-Rojas, Christopher René Torres-San Miguel, Sergio Rodrigo Méndez-García, Fernando Eli Ortiz-Hernández and Guillermo Manuel Urriolagoitia Calderón

Processes 2024, 12(10), 2250; https://doi.org/10.3390/pr12102250 - 15 Oct 2024

Cited by 2 | Viewed by 950

Abstract

Obtaining cellulose from forest residues develops sustainable processes in the biotechnology industry, especially in producing biopolymers, which could replace or add petroleum-derived polymers. This research seeks to optimize the ideal conditions of the mixing process to maximize the efficiency in obtaining cellulose through a process consisting of two treatment media for pine sawdust, specifically evaluating the impact of three types of impellers (propeller, flat blades, and 45° inclined flat blades) at speeds of (150, 250 and 350 rpm). DIN 28131 was used for the design of stirred tanks. Simulations were carried out with a volume of 50 L. CFD and FSI simulations of the agitation behavior of forest biomass in a stirred tank reactor were performed. The ALE method was applied, and the models were solved using the LS-DYNA computer program. The results indicate that agitation with propellers and flat blades inclined at 150 and 250 rpm was the most efficient, minimizing cell damage and optimizing energy consumption. The impeller with flat blades inclined at 45° proved to be the best option for cellulose extraction. The novelty of this research is that not only the flow fields and the agitation behavior were found, but also the stresses in the impellers were found, and the force, moment, and power required by the motor in each simulation were revealed at a different speed. The power curves shown help to understand how energy consumption varies under different conditions. Full article

(This article belongs to the Special Issue Applications of Computational Fluid Dynamics (CFD) in Chemical Process Simulations)

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19 pages, 8059 KiB

Open AccessArticle

CFD Analysis of the Effects of a Barrier in a Hydrogen Refueling Station Mock-Up Facility during a Vapor Cloud Explosion Using the radXiFoam v2.0 Code

by Hyung-Seok Kang, Keun-Sang Choi, Hyun-Woo Lee and Chul-Hee Yu

Processes 2024, 12(10), 2173; https://doi.org/10.3390/pr12102173 - 6 Oct 2024

Viewed by 1150

Abstract

A CFD (computational fluid dynamics) analysis to investigate the effects of the installation of a barrier in a hydrogen refueling station (HRS) mock-up facility, with a dummy vehicle and dispensers in the vapor cloud region, during a hydrogen-air explosion using a gas mixture volume of 70.16 m³ was conducted to determine whether the radXiFoam v2.0 code with the established analysis methodology to predict the peak overpressure can be utilized to evaluate the safety of a HRS with such a barrier installed in a large city in the Republic of Korea. The radXiFoam v2.0 code was developed on the basis of the XiFoam solver in the open-source CFD software OpenFOAM-v2112 by modifying C++ source codes in several libraries and governing equations so as to ensure effective calculations of the hydrogen-air chemical reaction and radiative heat transfer through water vapor in a humid air environment and to remove unnecessary warning messages that arise when using the radXiFoam v1.0 code. First, we conducted a validation analysis on the basis of measured overpressure datasets from a near field to a far field of a vapor cloud explosion (VCE) site in the HRS mock-up facility to evaluate the uncertainty in prediction datasets by radXiFoam v2.0. After this validation analysis, we undertook CFD sensitivity calculations by installing barriers with heights of 2.1 m and 4.2 m at a horizontal distance of 2.3 m from the VCE region in the grid model used for the validation analysis to assess the effects of these barriers on reducing the peak overpressure of the blast wave. From these calculations, we judged that the radXiFoam v2.0 code can accurately simulate the effects of the barrier during a VCE, as the calculated overpressure reduction values according to the barrier height are reasonable on the basis of previous validation results from Stanford Research Institute’s explosion test with such a barrier. The results herein imply that the radXiFoam v2.0 code is feasible for use in HRS safety when barrier installation must meet the technical regulations of the Korea Gas Safety Corporation in a large city. Full article

(This article belongs to the Special Issue Applications of Computational Fluid Dynamics (CFD) in Chemical Process Simulations)

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24 pages, 11599 KiB

Open AccessFeature PaperEditor’s ChoiceArticle

Computational Fluid Dynamics Analysis of Erosion in Active Components of Abrasive Water Jet Machine

by Iulian Pătîrnac, Razvan George Ripeanu and Maria Tănase

Processes 2024, 12(9), 1860; https://doi.org/10.3390/pr12091860 - 31 Aug 2024

Viewed by 1754

Abstract

This study presents a comprehensive three-dimensional computational fluid dynamics (CFD) analysis of abrasive fluid flow and its erosive effects on the active components of the WUXI YCWJ-380-1520 water jet cutting machine. The research investigates the behavior and impact of abrasive particles within the fluid, determining the erosion rates for particles with diameters of 0.19 mm, 0.285 mm, and 0.38 mm (dimensions resulting from the granulometry of the experimentally established sand), considering various abrasive flow rates. The methodology includes a detailed granulometric analysis of the abrasive material, identifying critical particle sizes and distributions, with a focus on M50 granulation (average particle size of 0.285 mm). Additionally, the study employs the Wadell method to determine the shape factor (Ψ_i = 0.622) of the abrasive particles, which plays a significant role in the erosion process. Experimental determination of the abrasive flow rate is conducted, leading to the development of a second-order parabolic model that accurately predicts flow variations based on the control settings of the AWJ machine. The maximum erosion occurs at the entry surface of the mixing tube’s truncated zone, with a higher intensity as the particle size increases. For the 0.19 mm particles, the erosion rates range from 1.090 × 10⁻⁶ kg/m²·s to 2.022 × 10⁻⁶ kg/m²·s and follow a parabolic distribution. The particles of 0.285 mm show erosion rates ranging from 2.450 × 10⁻⁶ kg/m²·s to 6.119 × 10⁻⁶ kg/m²·s, also fitting the second-order parabolic model. The largest particles (0.38 mm) exhibit erosion rates ranging from 3.646 × 10⁻⁶ kg/m²·s to 7.123 × 10⁻⁶ kg/m²·s, described by a third-order polynomial. The study concludes that larger particle sizes result in higher erosion rates due to their increased mass and kinetic energy. Therefore, the present investigation demonstrates a significant relationship between particle size, abrasive flow rate, and erosion rate, highlighting critical wear points in the machine’s components. The findings contribute to optimizing the design and operational parameters of water jet cutting machines, thereby enhancing their efficiency and lifespan. Full article

(This article belongs to the Special Issue Applications of Computational Fluid Dynamics (CFD) in Chemical Process Simulations)

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15 pages, 6421 KiB

Open AccessArticle

Study of a Novel Method to Weaken the Backmixing in a Multi-Inlet Vortex Mixer

by Han Peng, Zhipeng Li, Ziqi Cai and Zhengming Gao

Processes 2024, 12(3), 476; https://doi.org/10.3390/pr12030476 - 27 Feb 2024

Viewed by 1396

Abstract

A new idea to deal with the backmixing problem in a scaled-up multi-inlet vortex mixer is proposed in this paper. Firstly, a Reynolds-averaged Navier–Stokes–large-eddy simulation hybrid model was used to simulate the flow field in a vortex mixer, and the numerical simulation results were compared with those from a particle image velocimetry experiment in order to validate the shielded detached eddy simulation model in the rotating shear flow. Then, by adding a series of columns in the mixing chamber, the formation of wake vortexes was promoted. The flow field in the vortex mixer with different column arrangements were simulated, and the residence time distribution curves of the fluid were obtained. Meanwhile, the degree of backmixing in the vortex mixer was evaluated by means of a tanks-in-series model. In the total ten cases related with four groups of variables, it was found that increasing the diameter of the column was the most efficient for weakening the backmixing in the vortex mixer. Specifically, the vortexes made the kinetic energy of the fluid more evenly distributed in the center of the mixing chamber, thereby eliminating the low-pressure area. After structural adjustment, the number of equivalent mixers was increased by 55%, and the peak number of residence time distribution curves was reduced from four to one. Full article

(This article belongs to the Special Issue Applications of Computational Fluid Dynamics (CFD) in Chemical Process Simulations)

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16 pages, 5257 KiB

Open AccessArticle

Establishment and Verification of the Kinetics Model of Uranium Continuous Dissolution by Using Discrete Element Method

by Tianchi Li, Fang Liu, Jia Zhou, Chen Zuo, Taihong Yan and Weifang Zheng

Processes 2023, 11(8), 2343; https://doi.org/10.3390/pr11082343 - 3 Aug 2023

Cited by 4 | Viewed by 1158

Abstract

Continuous dissolution of spent fuel is indeed one of the key technologies that can significantly improve the efficiency and stability of spent fuel reprocessing. The China Institute of Atomic Energy designed a prototype rotary drum dissolver, and the dissolution behavior of UO₂ pellets in the dissolver was calculated using the Discrete Element Method. A kinetic equation was established to model the dissolution behavior, considering variables such as temperature, nitric acid concentration, and stirring intensity. The calculations showed that complete pellet dissolution took about 10 h in the continuous reaction, compared to 6 h in the batch dissolution experiment due to the gradual decrease in nitric acid concentration. A 16 h continuous dissolution experiment confirmed the calculated results, with a deviation of 10.8% between the simulation and experiment in terms of the mass of dissolved pellets. It was also found that it takes approximately 30 h to reach equilibrium in the continuous rotary dissolver, with a nitric acid concentration of 2.8 mol/L and a uranium concentration of 243 g/L at equilibrium. Full article

(This article belongs to the Special Issue Applications of Computational Fluid Dynamics (CFD) in Chemical Process Simulations)

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16 pages, 11166 KiB

Open AccessArticle

A Novel Thermal Lattice Boltzmann Method for Numerical Simulation of Natural Convection of Non-Newtonian Fluids

by Xiaofei Ren, Feifei Liu and Zheng Xin

Processes 2023, 11(8), 2326; https://doi.org/10.3390/pr11082326 - 2 Aug 2023

Cited by 4 | Viewed by 1327

Abstract

A modified thermal Bhatnagar–Gross–Krook Lattice Boltzmann (BGK-LB) model was developed to study the convection phenomenon of non-Newtonian fluids (NNFs). This model integrates the local shear rate into the equilibrium distribution function (EDF) of the flow field and keeps the relaxation time from varying with fluid viscosity by introducing an additional parameter. In addition, a modified temperature EDF was constructed for the evolution equation of the temperature field to ensure the precise recovery of the convection–diffusion equation. To validate the accuracy and effectiveness of the proposed model, numerical simulations of benchmark problems were performed. Subsequently, we investigated the natural convection of power–law (PL) fluids and examined the impact of the PL index (n = 0.7–1.3) and Rayleigh number (Ra = 10³–5 × 10⁵) on the flow and temperature fields while holding the Prandtl number (Pr = 7) constant. The obtained results indicate that, for a given value of n, the convective intensity exhibits a positive correlation with Ra, which is illustrated by the rising trend in the average Nusselt number (

\bar{N u}

) with increasing Ra. Additionally, shear-thinning fluid (n < 1) exhibited increased

\bar{N u}

values compared to the Newtonian case, indicating an enhanced convection effect. Conversely, shear-thickening fluid (n > 1) exhibits reduced

\bar{N u}

values, indicating weakened convective behavior. Full article

(This article belongs to the Special Issue Applications of Computational Fluid Dynamics (CFD) in Chemical Process Simulations)

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