AI-Driven Digital Twin for Process Safety in Chemical Engineering

A special issue of ChemEngineering (ISSN 2305-7084).

Deadline for manuscript submissions: 31 August 2026 | Viewed by 1986

Special Issue Editors


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Guest Editor
Mary Kay O'Connor Process Safety Center (MKOPSC), Artie McFerrin Department of Chemical Engineering, Texas A&M University, Jack E. Brown Chemical Engineering Building, 200 Spence St., College Station, TX 77843-3122, USA
Interests: process safety and risk engineering; life cycle assessment; sustainable development; biofuels; biomass technologies; system designing; climate change mitigation; environmental impacts; biodiesel; energy policy development; process economics; process optimization
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Guest Editor
Faculty of Engineering and Applied Science, University of Regina, 3737 Wascana Parkway, Regina, SK S4S 0A2, Canada
Interests: AI safety and security; process safety; OT cybersecurity
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

As chemical industries increasingly adopt Artificial Intelligence (AI) and related technologies, the potential for improved efficiency, safety, and operational excellence is extensive. However, these advancements also bring significant safety and security challenges. This special issue focuses on addressing these critical challenges, examining both the risks and opportunities of applying AI-driven technologies in chemical engineering and process safety.

AI technologies, including digital twins, dynamic risk analysis, and immersive tools like augmented and virtual reality, are transforming the way chemical industries operate. These innovations enable predictive maintenance, real-time hazard identification, and scenario-based risk simulations. At the same time, they introduce safety concerns such as algorithmic reliability, data integrity, and system robustness, as well as cybersecurity vulnerabilities that could compromise critical operations.

This special issue aims to provide a platform for exploring the safety and security dimensions of AI-driven technologies, highlighting the technical, ethical, and regulatory challenges. Contributions are invited that critically analyze these issues and propose practical solutions for safe and secure implementation.

Topics of Interest

Submissions are welcome on topics including, but not limited to:

Safety Challenges:

  • Algorithmic reliability and robustness in dynamic risk modeling.
  • Addressing data quality, bias, and validation in AI-powered systems.
  • Managing the implications of system errors or failures in real-time monitoring.
  • Ethical considerations and unintended safety consequences of AI in process safety.

Security Challenges:

  • Cybersecurity vulnerabilities in AI-enhanced digital twin systems.
  • Safeguarding sensitive operational data in interconnected industrial environments.
  • Resilience against cyber-physical attacks in automated process safety systems.

Applications and Use Cases:

  • Fault detection and scenario-based risk simulations.
  • Predictive maintenance strategies and process optimization.
  • Case studies on implementing secure and reliable AI-driven digital twins in chemical industries.
  • AI frameworks for emergency response and operator decision-making in high-risk environments.

Emerging Concerns:

  • Socio-technical and organizational challenges in adopting AI for process safety.
  • Addressing gaps in regulations, standards, and governance for AI-driven systems.
  • Exploring limitations of immersive technologies (AR/VR) for safety training and hazard identification.

Call for Contributions

This special issue encourages original research, case studies, reviews, and technical discussions that critically explore the dual aspects of safety and security in AI-driven technologies for the chemical industry. The goal is to provide actionable insights and frameworks to enhance the responsible deployment of these transformative tools.

Dr. Zaman Sajid
Dr. Rajeevan Arunthavanathan
Guest Editors

Manuscript Submission Information

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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. ChemEngineering is an international peer-reviewed open access monthly journal published by MDPI.

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Keywords

  • AI in chemical industries
  • process safety
  • cybersecurity
  • digital twins
  • dynamic risk analysis
  • ethical AI
  • system validation
  • data integrity
  • AR/VR for safety
  • risk mitigation

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Published Papers (1 paper)

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Research

16 pages, 1347 KB  
Article
Machine Learning (ML) Modeling of CO2 Liquid–Vapour Equilibrium (LVE) Absorption in Amine Aqueous Solutions
by Timur-Vasile Chis, Monica Tegledi, Laurentiu Prodea, Alina Maria Faladau, Sadigov Murat, Mammadov Elmir, Anamaria Niculescu, Iolanda Popa and Tiberiu Sandu
ChemEngineering 2026, 10(3), 35; https://doi.org/10.3390/chemengineering10030035 - 3 Mar 2026
Viewed by 510
Abstract
Predicting CO2 absorption behavior in aqueous amine systems is a critical challenge for optimizing carbon capture technologies. This research develops a high-precision Artificial Neural Network (ANN) to simulate equilibrium data across various amine classes, including primary (MEA, DGA), secondary (DEA, DPA), and [...] Read more.
Predicting CO2 absorption behavior in aqueous amine systems is a critical challenge for optimizing carbon capture technologies. This research develops a high-precision Artificial Neural Network (ANN) to simulate equilibrium data across various amine classes, including primary (MEA, DGA), secondary (DEA, DPA), and tertiary (MDEA) amines. The model architecture utilizes a Multi-Layer Perceptron (MLP) trained on a dataset split into 70% training, 15% validation, and 15% testing segments to prevent overfitting and ensure reliable generalization. By employing a Sigmoid activation function, the network achieved a coefficient of determination (R2) exceeding 0.98 and an absolute average relative deviation (AARD) below 5%. Furthermore, this study evaluates the efficacy of classical isotherms (Langmuir, Freundlich, and Temkin) strictly as empirical curve-fitting correlations for liquid-phase behavior. Results indicate that while these models are traditionally surface-adsorption based, the Langmuir form provides a mathematically robust fit for the tertiary amine MDEA (R2 = 0.9673). Experimental observations indicate that Monoethanolamine (MEA) maintains the highest capacity for CO2 uptake. Since the model relies on categorical descriptors for amine types, it offers a rapid and efficient framework for assessing specific solvents in post-combustion capture infrastructure. Full article
(This article belongs to the Special Issue AI-Driven Digital Twin for Process Safety in Chemical Engineering)
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