Process Modeling, Simulation and Optimization in Chemical Reaction Engineering

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

Deadline for manuscript submissions: 10 December 2024 | Viewed by 412

Special Issue Editors

School of Chemical Engineering, Yeungnam University, Gyeongsan 38541, Republic of Korea
Interests: hydrogen; process systems engineering; hydrogen liquefaction; energy conversion and management; sustainability; cogeneration systems; machine learning
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Guest Editor
Biological and Chemical Engineering, Aarhus University, 8000 Aarhus, Denmark
Interests: process Intensification; process economics; biofuels LCA; reactive distillation

Special Issue Information

Dear Colleagues,

Introduction: Welcome to the Special Issue on Process Modeling, Simulation, and Optimization in Chemical Reaction Engineering. This dedicated edition aims to bring together the latest advancements, methodologies, and research in the field. We invite researchers and scientists to contribute their valuable insights and findings to this exciting area of study.

Scope and Aim: Chemical reaction engineering lies at the heart of several industrial processes, encompassing the design, analysis, and optimization of chemical reactions. Process modeling, simulation, and optimization play a pivotal role in enhancing our understanding of complex reaction systems and enabling the development of efficient and sustainable processes.

This Special Issue aims to explore the diverse aspects of process modelling, simulation, and optimization in chemical reaction engineering, shedding light on both theoretical and practical advancements. We encourage contributions that address the following topics, but are not limited to:

  1. Reaction Kinetics and Mechanisms:
    • Novel kinetic models and reaction mechanisms.
    • Reaction rate determination and parameter estimation.
    • Reaction network analysis and complexity reduction techniques.
  2. Process Modeling and Simulation:
    • Mathematical and computational models for reaction systems.
    • Multi-scale and multi-phase modeling approaches.
    • Fluid dynamics and transport phenomena in chemical reactors.
    • Simulation techniques and tools for studying complex reaction systems.
  3. Optimization Techniques:
    • Design and optimization of reactor systems.
    • Process intensification and innovative reactor configurations.
    • Optimal control strategies and real-time optimization.
    • Optimization strategies for improving process performance and efficiency.
  4. Catalyst Design and Characterization:
    • Catalyst synthesis, characterization, and activity evaluation.
    • Catalyst stability and deactivation studies.
    • Novel catalyst materials and catalytic processes.
  5. Miscellaneous:
    • Integration of novel technologies and process intensification approaches.
    • Process control and monitoring in chemical reaction systems.
    • Design and scale-up of chemical reactors.
    • Experimental validation of modeling and simulation results.
    • Case studies and real-world applications of process modeling and optimization.

We welcome original research articles, reviews, communications, and perspectives that contribute to the advancement of process modeling, simulation, and optimization in chemical reaction engineering. All submissions will undergo a rigorous peer-review process to ensure the highest scientific quality.

Join us in this exciting endeavor to explore new frontiers in the fascinating realm of chemical reaction engineering. Together, let us push the boundaries of knowledge, foster collaboration, and contribute to the development of sustainable and efficient chemical processes.

We look forward to receiving your valuable contributions.


Dr. Amjad Riaz
Dr. Arif Hussain
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at 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.


  • modeling and simulation
  • process intensification
  • chemical reactions
  • optimization
  • artificial intelligence
  • machine learning
  • reactive distillation
  • reactive separation
  • catalysis
  • decarbonization

Published Papers

This special issue is now open for submission.
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