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Industrial Chemistry Reactions (3rd Edition): Kinetics, Mass and Heat Transfer in View of the Industrial Reactors Design

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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: closed (15 February 2025) | Viewed by 12828

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Special Issue Editors

Prof. Dr. Elio Santacesaria

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Guest Editor

CEO Eurochem Engineering LtD, 20139 Milano, Italy ex, University of Naples, 80131 Naples, Italy
Interests: kinetics; catalysis; reactor design and simulation; separation science

Prof. Dr. Riccardo Tesser

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NICL—Department of Chemical Science, University of Naples Federico II, 80126 Naples, Italy
Interests: heterogenous catalysis; biomass transformation; green chemistry kinetics; mass transfer and industrial reactors
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Prof. Dr. Vincenzo Russo

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Guest Editor

NICL—Department of Chemical Science, University of Naples Federico II, 80126 Naples, Italy
Interests: chemical reaction engineering; kinetics; catalysis; reactor; modeling
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The first and second editions of the Special Issue entitled “Industrial Chemistry Reaction: Kinetics, Mass Transfer and Industrial Reactor Design” have both been successful. Two volumes have been published, each containing 11–12 different papers of high quality. It can be verified, on the Processes website, that the average number of paper downloads for the first volume is, in June 2023, 2600, with a range between a minimum of 1101 and a maximum of 7901. The second volume, although the deadline has recently expired, has collected an average number of paper downloads for each article of 1325 with a range of 359–3822. These data demonstrate that the papers published in Special Issues I and II have had a great visibility at an international level. For this reason, the Guest Editors have decided to promote a third edition of this Special Issue with a slight modification of the original title; it is thus entitled “Industrial Chemistry Reactions (3rd Edition): Kinetics, Mass and Heat Transfer in View of the Industrial Reactors Design”.

We would like to promote the publication of innovative approaches to catalysis, kinetics, mass and heat transfer, reactor design and simulation, and scale-up from laboratory to industrial plant. In particular, the publication of reviews on new trends and advances in the abovementioned fields are encouraged.

The aim of this proposed Special Issue is the same as that of the previous editions, that is, to collect contributions from experts worldwide in the field of industrial reactors design based on kinetic and mass transfer studies. The following areas/topics will be covered in this Special Issue:

Kinetic studies for complex reaction schemes (multiphase systems);
Kinetics and mass transfer in multifunctional reactors;
Reactions in a mass transfer dominated regime (fluid–solid and intraparticle diffusive limitations);
Kinetics and mass transfer modeling with alternative approaches (e.g., stochastic modeling);
Pilot plant and industrial-size reactor simulation and scale-up based on kinetic studies (lab-to-plant approach).

Thus, in this Special Issue, original manuscripts that stand as examples for the scientific and technological communities of the modern approach to the investigation of industrial chemistry reactions are welcome.

Prof. Dr. Elio Santacesaria
Prof. Dr. Riccardo Tesser
Prof. Dr. Vincenzo Russo
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Processes is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

reactor design and simulation
kinetics of chemical reactions
complex reactions
multiphase systems
multifunctional reactors
transport phenomena

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Related Special Issues

Industrial Chemistry Reactions: Kinetics, Mass Transfer and Industrial Reactor Design in Processes (13 articles)
Industrial Chemistry Reaction: Kinetics, Mass Transfer and Industrial Reactor Design (II) in Processes (12 articles)

Published Papers (8 papers)

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Research

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28 pages, 4379 KiB

Open AccessFeature PaperEditor’s ChoiceArticle

Linking Catalyst Development and Chemical Reactor Design with Ethanol to Butadiene Processes

by Alexandre C. Dimian, Grigore Bozga and Ionut Banu

Processes 2025, 13(4), 1024; https://doi.org/10.3390/pr13041024 - 29 Mar 2025

Viewed by 422

Abstract

This study explores the relation between catalyst research and chemical reaction engineering for developing ethanol to butadiene (ETB) technologies. An ETB process involves two distinct steps: ethanol dehydrogenation to acetaldehyde and butadiene synthesis. The catalyst functions can be tailored separately or imbedded in a single formulation, leading to two-stage and one-stage processes. The performance of selected ETB catalysts is confronted with predictions based on chemical equilibrium, considering the simultaneous formation of products, by-products and impurities. The analysis shows that, essentially, the performance of ETB catalysts is controlled by kinetic factors. A shortlist of relevant catalysts for industrial implementation is proposed. The analysis highlights two key issues for industrial reactor design: catalyst deactivation/regeneration and the use of inert gas as a major process cost. The first issue is addressed by developing a comprehensive fluidized bed reactor model operating in the bubbling regime, capable of handling complex reaction kinetics. Good performance close to plug flow is obtained with bubbles at a size of 4 to 8 cm and with intensive mass transfer. The simulation reveals an autocatalytic effect of acetaldehyde on the butadiene formation favored by a well-mixed dense phase. The second study investigates the optimization of the chemical reaction section in a reactor–separation–recycle system via economic potential. The costs associated with the catalytic reactor and the catalyst charge, including regeneration, along with the costs of recycling reactants and of an inert gas if used, are key factors in determining the optimal operation region. This approach, verified by simulation in Aspen Plus^TM, points out that better robustness and a limited use of an inert gas are necessary for developing industrial catalysts for the one-stage ETB process. Full article

(This article belongs to the Special Issue Industrial Chemistry Reactions (3rd Edition): Kinetics, Mass and Heat Transfer in View of the Industrial Reactors Design)

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33 pages, 7087 KiB

Open AccessArticle

Demulsification of Water-in-Oil Emulsion with Carbon Quantum Dot (CQD)-Enhanced Demulsifier

by Jhon F. Gallego, Oscar E. Medina, Jose A. Tengono, Camilo Mazo, Andres F. Maya, Cristina Caro, Farid B. Cortés and Camilo A. Franco

Processes 2025, 13(2), 575; https://doi.org/10.3390/pr13020575 - 18 Feb 2025

Viewed by 973

Abstract

This study aims to optimize the demulsification performance of a carbon quantum dot (CQD)-enhanced chemical demulsifier in industrial emulsions under thermal, mechanical, and thermomechanical effects. Experiments were conducted to assess treatments like organic treatment (OT), zeta potential modifier aqueous solution (ZPMAS), and acid treatment (9.25 wt.% HCl) at varying dosages, along with CQD–chemical mixtures optimized through a simplex-centroid mixture design (SCMD) to minimize basic sediment and water (BSW). Under the thermomechanical scenario, a system with 500 mg∙L⁻¹ CQDs and OT achieves 0.5% BSW and a droplet size of 63 nm, while an SCMD-optimized system (500 mg∙L⁻¹ CQDs + 380 mg∙L⁻¹ OT + 120 mg∙L⁻¹ ZPMAS) achieves 0% BSW and larger droplets (>70 nm). CQDs enhance demulsifiers by destabilizing water-in-oil (W/O) Pickering emulsions, leveraging their nanometric size, high surface area, thermal conductivity, and amphiphilicity, thanks to their hydrophobic core and surface hydrophilic groups (-OH, NH₂, -COOH). This research enhances the understanding of demulsification by employing green demulsifiers based on CQDs and provides a promising cost-efficient solution for breaking stable emulsions in the petroleum industry. It minimizes the use of complex and expensive active ingredients, achieving BSW values below 0.5%, the standard required for crude oil transport and sale, while also reducing separation equipment operation times, and improving overall process efficiency. Full article

(This article belongs to the Special Issue Industrial Chemistry Reactions (3rd Edition): Kinetics, Mass and Heat Transfer in View of the Industrial Reactors Design)

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16 pages, 4394 KiB

Open AccessFeature PaperEditor’s ChoiceArticle

Advanced Process Control Strategies for Efficient Methanol Production from Natural Gas

by Md Emdadul Haque and Srinivas Palanki

Processes 2025, 13(2), 424; https://doi.org/10.3390/pr13020424 - 5 Feb 2025

Viewed by 872

Abstract

Natural gas-to-methanol plants are receiving renewed interest with the significant increase in shale gas availability. Methanol serves as a crucial raw material for producing various industrial and consumer goods as well as key platform chemicals, including acetic acid, methyl tertiary butyl ether, dimethyl ether, and methylamine. In this research, a dynamic model is developed for Natgasoline’s methanol manufacturing plant. A hierarchical control system comprising Dynamic Matrix Control (DMC) and a basic regulatory control loop is constructed using this dynamic model to minimize methanol losses and utility costs under various process upsets. A subspace identification methodology is used to develop rigorous DMCplus controller models. The simulation results in the ASPEN manufacturing software platform show that the DMCplus controller developed in this study can reduce methanol losses by 96% and utility requirements by 40%. The controller is robust to feed flow variations of ±10%. Furthermore, disturbances due to the variation in hydrogen content in the syngas are also successfully rejected by the controller. This hierarchical multivariable control system performs significantly better than the traditional regulatory PID control strategy in optimizing the methanol process under process constraints. Full article

(This article belongs to the Special Issue Industrial Chemistry Reactions (3rd Edition): Kinetics, Mass and Heat Transfer in View of the Industrial Reactors Design)

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18 pages, 21116 KiB

Open AccessArticle

Implementation of an Improved 100 CMM Regenerative Thermal Oxidizer to Reduce VOCs Gas

by Hoon-Min Park, Hyun-Min Jung, Dae-Hee Lee, Hei-Na Park, Tae-Young Lim, Jong-Hwa Yoon and Dal-Hwan Yoon

Processes 2024, 12(12), 2814; https://doi.org/10.3390/pr12122814 - 9 Dec 2024

Cited by 1 | Viewed by 783

Abstract

In this paper, an improved 100 CMM regenerative thermal oxidizer (RTO) is implemented for low-emission combustion. The existing RTO system is a cylindrical drum structure that cyclically introduces and discharges VOC gas into and from the rotating disk, and which achieves excellent energy efficiency with a heat recovery rate of more than 95%. However, the drive shaft designed under the RTO combustion chamber increases wear around the rotating shaft due to the load of the combustion chamber and there is a problem that the untreated gas is simultaneously released through the outlet due to the channeling phenomenon of the combustion chamber and the drive shaft. In addition, the combustion chamber, used at a high temperature of 800 °C, may cause serious problems such as rotation stop or explosion due to pollutants, dust accumulation, and thermal expansion in the chamber. Particularly when treating VOCs harmful gasses, RTO performance may be degraded due to the burner’s non-uniform temperature control and unstable combustion function. To solve this problem, first, the design of the combustion chamber rotating plate driving device is improved. Second, when treating high concentration VOC gas, the design of combustion chamber considers a temperature increase of up to 920 °C or more. For this, the diameter of the gas burner is 125 mm and the outlet dimension is set to 650 mm × 650 mm to effectively discharge high-temperature waste heat. Third, the heat storage material in the combustion chamber is composed of a ceramic block with a thickness of 250 mm, and the outer diameter and height of the combustion chamber are set to, 2530 mm and 1875 mm, respectively, to optimize gas residence time and heat insulation thickness. Fourth, we supplement safe operation by applying the trip control algorithm of the programmable logic controller (PLC) panel for failure prediction of RTO and the Edge-IoT-based intelligent algorithm for this. Finally, we evaluate the economic performance of 100 CMM RTO by conducting empirical experiments to analyze changes in VOCs removal efficiency, nitrogen oxide emission concentration, and total hydrocarbon (THC) concentration through 10 CMM design and implementation. Full article

(This article belongs to the Special Issue Industrial Chemistry Reactions (3rd Edition): Kinetics, Mass and Heat Transfer in View of the Industrial Reactors Design)

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17 pages, 3592 KiB

Open AccessArticle

Techno-Economic Analysis of Ethylene Adsorptive Separation Using Zeolite 13X in Oxidative Coupling of Methane Integrated Process

by Hamid Reza Godini, Nguyen Dang Huy, Lorenzo Ramponi, Nghiem Xuan Son, Babak Mokhtarani, Jens-Uwe Repke, Alberto Penteado, Giampaolo Manzolini, Alvaro Orjuela and Fausto Gallucci

Processes 2024, 12(8), 1759; https://doi.org/10.3390/pr12081759 - 20 Aug 2024

Cited by 1 | Viewed by 1378

Abstract

Performance analysis of the adsorptive separation of ethylene downstream of an oxidative coupling of methane (OCM) process, being an alternative process for converting methane content of natural gas or other methane-rich sources to ethylene, was studied in this research for a production capacity of 1 Mt/yr. This was motivated by observing promising adsorption characteristics and efficiency in the selective adsorption of ethylene using 13X zeolite-based sorbent. The energy and economic performance of alternative scenarios for retrofitting the adsorption unit into an integrated OCM process were analyzed. Simulations of the integrated OCM process scenarios include OCM unit, CO₂-hydrogenation, ethane dehydrogenation and methane reforming sections. The use of efficient ethylene adsorption separation enabled the improvement of the economic and energy efficiency of the integrated OCM process under specific operating conditions. For instance, the invested amount of energy and the associated energy cost per ton of ethylene in the cryogenic ethylene-purification section of the integrated process using adsorption unit are, respectively, 75% and 89% lower than the reference integrated OCM process. Under the conditions considered in this analysis, the return on investment for the final proposed integrated OCM process structure using adsorption separation was found to be less than 9 years, and the potential for further improvement was also discussed. Full article

(This article belongs to the Special Issue Industrial Chemistry Reactions (3rd Edition): Kinetics, Mass and Heat Transfer in View of the Industrial Reactors Design)

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15 pages, 6823 KiB

Open AccessArticle

Catalytic Biomass Transformation to Hydrocarbons under Supercritical Conditions over Nickel Supported on Schungite

by Elena O. Schipanskaya, Antonina A. Stepacheva, Mariia E. Markova, Alexey V. Bykov, Alexander I. Sidorov, Valentina G. Matveeva, Mikhail G. Sulman and Lioubov Kiwi-Minsker

Processes 2024, 12(7), 1503; https://doi.org/10.3390/pr12071503 - 17 Jul 2024

Cited by 1 | Viewed by 815

Abstract

Liquid fuel production from biomass-derived molecules has received great attention due to the diminished fossil fuel reserves, growing energy demand, and the necessity of CO₂ emission reduction. The deoxygenation of oils and fatty acids is a promising process to obtain “green” diesel. Herein, we report the results of the study of the deoxygenation of stearic acid to alkanes as a model reaction. Series of Ni-supported on schungite were obtained by precipitation in subcritical water (hydrothermal deposition) and for comparison via wetness impregnation followed, in both cases, by calcination at 500 °C and a reduction in H₂ at 300 °C. The catalyst obtained via hydrothermal synthesis showed a three-fold higher specific surface area with a four-fold higher active phase dispersion compared to the catalysts synthesized via conventional impregnation. The catalysts were tested in stearic acid deoxygenation in supercritical n-hexane as the solvent. Under optimized process conditions (temperature of 280 °C, hydrogen partial pressure of 1.5 MPa, and 13.2 mol of stearic acid per mol of Ni), a close to 100% yield of C₁₀–C₁₈ alkanes, containing over 70 wt.% of targeted n-heptadecane, was obtained after 60 min of reaction. Full article

(This article belongs to the Special Issue Industrial Chemistry Reactions (3rd Edition): Kinetics, Mass and Heat Transfer in View of the Industrial Reactors Design)

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16 pages, 3807 KiB

Open AccessArticle

Batch to Continuous: From Laboratory Recycle Trickle Bed Test Reactor Data to Full-Scale Plant Preliminary Design—A Case Study Based on the Hydrogenation of Resorcinol

by Steve D. Pollington, Bal S. Kalirai and E. Hugh Stitt

Processes 2024, 12(5), 859; https://doi.org/10.3390/pr12050859 - 25 Apr 2024

Cited by 1 | Viewed by 1841

Abstract

The fine chemical and pharmaceutical sectors are starting to advocate for the use of flow chemistry due to reasons such as the environment, health and safety, efficiency, cost saving, and regulatory compliance. The use of a trickle bed or fixed bed system could replace a batch autoclave typically used for hydrogenation reactions. However, there are few studies that detail the process from laboratory proof of concept through design to commercial realization. This study, using the production of 1,3-cyclohexanedione from the catalytic hydrogenation of resorcinol as a case study, demonstrates how the laboratory-scale recycle trickle bed can be used for catalyst screening and selection. Further, design data are generated by operation over a range of design superficial velocities and operating pressures that are used to derive a design correlation that is then used to specify a single stream plant at a level of definition consistent with a Preliminary Design for capital cost estimation. Finally, the further actions required in terms of data generation to increase the level of definition and confidence to a sanction grade or final design are discussed. Full article

(This article belongs to the Special Issue Industrial Chemistry Reactions (3rd Edition): Kinetics, Mass and Heat Transfer in View of the Industrial Reactors Design)

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Review

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37 pages, 5548 KiB

Open AccessFeature PaperEditor’s ChoiceReview

A Review on Lithium-Ion Battery Modeling from Mechanism-Based and Data-Driven Perspectives

by Cheng Ji, Jindong Dai, Chi Zhai, Jingde Wang, Yuhe Tian and Wei Sun

Processes 2024, 12(9), 1871; https://doi.org/10.3390/pr12091871 - 1 Sep 2024

Cited by 4 | Viewed by 5030

Abstract

As the low-carbon economy continues to advance, New Energy Vehicles (NEVs) have risen to prominence in the automotive industry. The design and utilization of lithium-ion batteries (LIBs), which are core component of NEVs, are directly related to the safety and range performance of electric vehicles. The requirements for a refined design of lithium-ion battery electrode structures and the intelligent adjustment of charging modes have attracted extensive research from both academia and industry. LIB models can be divided into mechanism-based models and data-driven models; however, the distinctions and connections between these two kinds of models have not been systematically reviewed as yet. Therefore, this work provides an overview and perspectives on LIB modeling from both mechanism-based and data-driven perspectives. Meanwhile, the potential fusion modeling frameworks including mechanism information and a data-driven method are also summarized. An introduction to LIB modeling technologies is presented, along with the current challenges and opportunities. From the mechanism-based perspective of LIB structure design, we further explore how electrode morphology and aging-related side reactions impact battery performance. Furthermore, within the realm of battery operation, the utilization of data-driven models that leverage machine learning techniques to estimate battery health status is investigated. The bottlenecks for the design, state estimation, and operational optimization of LIBs and potential prospects for mechanism-data hybrid modeling are highlighted at the end. This work is expected to assist researchers and engineers in uncovering the potential value of mechanism information and operation data, thereby facilitating the intelligent transformation of the lithium-ion battery industry towards energy conservation and efficiency enhancement. Full article

(This article belongs to the Special Issue Industrial Chemistry Reactions (3rd Edition): Kinetics, Mass and Heat Transfer in View of the Industrial Reactors Design)

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