Solvent selection is a critical decision-making process that balances economic, environmental, and societal factors. The vast chemical space makes evaluating all potential solvents impractical, necessitating pre-selection strategies to identify promising candidates. Predictive thermodynamic models, such as the UNIFAC model, are commonly used for this purpose. Recent advancements in deep learning have led to models like the Gibbs-Helmholtz Graph Neural Network (GH-GNN), which overall offers higher accuracy in predicting infinite dilution activity coefficients over a broader chemical space than UNIFAC. This study presents a systematic comparison of solvent pre-selection using GH-GNN and UNIFAC-IL in the context of liquid-liquid extraction. The original GH-GNN model is extended to simultaneously predict organic and ionic systems. This extended GH-GNN model predicts more than 92 % of the logarithmic IDACs with an absolute error of less than 0.3. By comparison, UNIFAC-based models only achi... [more]

Recently, the focus on increasing process efficiency to reduce energy consumption has driven the adoption of alternative systems, such as Petlyuk distillation columns. It has been proven that, when compared to conventional distillation columns, these systems offer significant energy and cost savings. From an economic standpoint, achieving high-purity products alone does not ensure the feasibility of a process. Instead, balancing the trade-off between product purity and cost necessitates multi-objective optimization. While conventional optimization methods are effective, novel strategies like Bayesian optimization offer distinct advantages for handling complex systems. Bayesian optimization requires no explicit mathematical model and can efficiently optimize even when starting from a single initial point. However, as a black-box method, it demands a detailed analysis of hyperparameters, such as the acquisition function and the number of initial points, to ensure optimal performance. Thi... [more]

An essential problem in precision agriculture is to accurately model and predict root-zone (top 1 m of soil) soil moisture profile given soil properties and precipitation and evapotranspiration information. This is typically achieved by solving agro-hydrological models. Nowadays, most of these models are based on the standard Richards equation (RE), a highly nonlinear, degenerate elliptic-parabolic partial differential equation that describes irrigation, precipitation, evapotranspiration, runoff, and drainage through soils. Recently, the standard RE has been generalized to time-fractional RE with any fractional order between 0 and 2. Such generalization allows the characterization of anomalous soil exhibiting non-Boltzmann behavior due to the presence of preferential flow. In this work, we focus on inverse modeling of time-fractional RE; that is, how to accurately estimate the fractional order and soil property parameters of the fractional RE given soil moisture content measurements. S... [more]

Process monitoring is essential in industrial settings to ensure system functionality, necessitating the identification and understanding of fault causes. While a substantial body of research focuses on fault detection, fault diagnosis has received significantly less attention. Typically, faults originate either from abnormal instrument behavior, indicating the need for calibration or replacement, or from process faults, signaling a malfunction within the system. A primary objective of this study is to apply the proposed fault diagnosis methodology to a benchmark that closely mirrors real-world conditions. Specifically, we introduce a fault diagnosis framework for a wastewater treatment plant (WWTP) that effectively addresses the challenges posed by imbalanced big data commonly encountered in large-scale systems. In our study, four distinct fault scenarios were investigated: fault-free conditions, process faults only, sensor faults only, and simultaneous sensor and process faults. To e... [more]

Contains 423 original peer-reviewed research articles presented at the 35th European Symposium on Computer Aided Process Engineering (ESCAPE 35). Subject categories include Modelling and Simulation, Sustainable Product Development and Process Design, Large Scale Design and Planning/Scheduling, Model Based Optimisation and Advanced Control, Concepts, Methods and Tools, Digitalization and AI, CAPEing with Societal Challenges, CAPE Education and Knowledge, PSE4Food and Biochemical, and PSE4BioMedical and (Bio)Pharma.

Supplementary Material for the contribution "Synthesis of Distillation Flowsheets with Reinforcement Learning using Transformer Blocks" by Niklas Slager and Meik Franke (UTwente) for ESCAPE 35

The transition to renewable energy sources, such as biogas, requires purification processes to separate methane from carbon dioxide, with adsorption-based methods being widely employed. Accurate simulations of these systems, governed by coupled PDEs, ODEs, and algebraic equations, critically depend on precise parameter determination. While traditional approaches often result in significant errors or complex procedures, optimization algorithms provide a more efficient and reliable means of parameter estimation, simplifying the process, improving simulation accuracy, and enhancing the understanding of these systems.
This work introduces an Artificial Intelligence-based methodology for estimating the isotherm parameters of a mathematical phenomenological model for fixed-bed experiments. The separation of CO₂ and CH₄ is used as case study. This work develops an algorithm for parameter estimation for the system's mathematical model. The results show that the validated model has a close fi... [more]

The document is the digital supplementary material for the article titled "Application of Artificial Intelligence in process simulation tool", submitted to the ESCAPE 35 conference. It contains additional information and figures.

Overview presenation by Prof. Alexander Dowling at the Public Affairs & Information Committee (PAIC) Town Hall at AIChE Annual Meeting in 2024.

An important measure to achieve global reduction in CO2 emissions is CO2 capture, transport, and storage. The deployment of CO2 capture requires the development of a shared CO2 transport infrastructure, where CO2 can be transported with different transport modes. Furthermore, the cost of CO2 transport can be subject to significant economies of scale effects with respect to the amount of CO2 transported, also mentioned as clustering effects. Therefore, optimizing the shared infrastructure of multiple CO2 sources can lead to significant reductions in infrastructure costs. This paper presents a novel formulation of the clustered CO2 transport network. The Markov Decision Process formulation defined here allows for more detailed modeling of non-linear, discrete transport costs and increased geographical resolution. The clustering effects are modeled through cooperative multi-agent interactions. A multi-agent, reinforcement learning-based algorithm is proposed to optimize the shared transpo... [more]

This paper proposes an AI-assisted approach aimed at accelerating chemical process design through causal incremental reinforcement learning (CIRL) where an intelligent agent is interacting iteratively with a process simulation environment (e.g., Aspen HYSYS, DWSIM, etc.). The proposed approach is based on an incremental learnable optimizer capable of guiding multi-objective optimization towards optimal design variable configurations, depending on several factors including the problem complexity, selected RL algorithm and hyperparameters tuning. One advantage of this approach is that the agent-simulator interaction significantly reduces the vast search space of design variables, leading to an accelerated and optimized design process. This is a generic causal approach that enables the exploration of new process configurations and provides actionable insights to designers to improve not only the process design but also the design process across various applications. The approach was valid... [more]

Artificial intelligence (AI) and particularly generative AI led to recent breakthroughs, e.g., in generating text and images. There is also a potential of these technologies in chemical engineering, but the lack of structured big domain-relevant data hinders advancements. I envision an open Chemical Engineering Knowledge Graph (ChemEngKG) that provides big open and linked chemical process information. In this article, I present the concept of “flowsheet mining” as the first step towards the ChemEngKG. Flowsheet mining extracts process information from flowsheets and process descriptions found in scientific literature and patents. The proposed technology requires the integration of data mining, computer vision, natural language processing, and semantic web technologies. I present the concept of flowsheet mining, discuss previous literature, and show future potentials. I believe the availability of big data will enable breakthroughs in process design through artificial intelligence.

Sustainability encompasses many wicked problems involving complex interdependencies across social, natural, and engineered systems. We argue holistic multiscale modeling and decision-support frameworks are needed to address multifaceted interdisciplinary aspects of these wicked problems. This review highlights three emerging research areas for artificial intelligence (AI) and machine learning (ML) in molecular-to-systems engineering for sustainability: (1) molecular discovery and materials design, (2) automation and self-driving laboratories, (3) process and systems-of-systems optimization. Recent advances in AI and ML are highlighted in four contemporary application areas in chemical engineering design: (1) equitable energy systems, (2) decarbonizing the power sector, (3) circular economies for critical materials, and (4) next-generation heating and cooling. These examples illustrate how AI and ML enable more sophisticated interdisciplinary multiscale models, faster optimization algor... [more]

Following the discovery of the least squares method in 1805 by Legendre and later in 1809 by Gauss, surrogate modeling and machine learning have come a long way. From identifying patterns and trends in process data to predictive modeling, optimization, fault detection, reaction network discovery, and process operations, machine learning became an integral part of all aspects of process design and process systems engineering. This is enabled, at the same time necessitated, by the vast amounts of data that are readily available from processes, increased digitalization, automation, increasing computation power, and simulation software that can model complex phenomena that span over several temporal and spatial scales. Although this paper is not a comprehensive review, it gives an overview of the recent history of machine learning models that we use every day and how they shaped process design problems from the recent advances to the exploration of their prospects.

Optimization algorithms play a crucial role in a wide range of fields, from designing complex systems to solving mathematical and engineering problems. However, these algorithms frequently face major challenges, such as convergence to local optima, which limits their ability to find global, optimal solutions. To overcome these challenges, it has become imperative to explore more efficient approaches by incorporating chaotic maps within these original algorithms. Incorporating chaotic variables into the search process offers notable advantages, including the ability to avoid local minima, diversify the search, and accelerate convergence toward optimal solutions. In this study, we propose an improved Archimedean optimization algorithm called Chaotic_AO (CAO), based on the use of ten distinct chaotic maps to replace pseudorandom sequences in the three essential components of the classical Archimedean optimization algorithm: initialization, density and volume update, and position update. T... [more]

In the dynamic and complex environment of industrial control rooms, operators are often inundated with numerous tasks and alerts, leading to a state known as task overload. This condition can result in decision fatigue and increased reliance on cognitive biases, which may compromise the decision-making process. To mitigate these risks, the implementation of decision support systems (DSSs) is essential. These systems are designed to aid operators in making swift, well-informed decisions, especially when their judgment may be faltering. Our research presents an artificial intelligence (AI)-based framework utilizing dynamic influence diagrams and reinforcement learning to develop a powerful decision support system. The foundation of this AI framework is the creation of a robust, interpretable, and effective DSS that aids control room operators during critical process disturbances. By incorporating expert knowledge, the dynamic influence diagram provides a comprehensive model that captures... [more]

The relentlessly depleting fossil-fuel-based energy resources worldwide have forbidden an imminent energy crisis that could severely impact the general population. This dire situation calls for the immediate exploitation of renewable energy resources to redress the balance between power consumption and generation. This manuscript confers about energy management tactics to optimize the methods of power production and consumption. Furthermore, this paper also discusses the solutions to enhance the reliability of the electrical power system. In order to elucidate the enhanced reliability of the electrical system, microgrids consisting of different energy resources, load types, and optimization techniques are comprehensively analyzed to explore the significance of energy management systems (EMSs) and demand response strategies. Subsequently, this paper discusses the role of EMS for the proper consumption of electrical power considering the advent of electric vehicles (EVs) in the energy ma... [more]

Kazakhstan has abundant resources of low-permeability oil reservoirs, among which the KKM low-permeability oil reservoir has geological reserves of 3844 × 104 t and a determined recoverable reserve of 1670 × 104 t. However, the water flooding efficiency is only 68%, and the recovery efficiency is as low as 32%. The development of the reservoir faces challenges such as water injection difficulties and low oil production from wells. In order to further improve the oil recovery rate of this reservoir, our team developed micro-pressure-driven development technology based on pressure-driven techniques by integrating theories of fluid mechanics and artificial intelligence. We also combined this with subsequent artificial lift schemes, resulting in a complete set of micro-pressure-driven process technology. The predicted results indicate that after implementing micro-pressure-driven techniques, a single well group in the KKM oilfield can achieve a daily oil production increase of 32.08 t, dem... [more]

Rare earth elements (REEs including Sc, Y) are critical minerals for developing sustainable energy sources. The gradual transition adopted in developed and developing countries to meet energy targets has propelled the need for REEs in addition to critical metals (CMs). The rise in demand which has propelled REEs into the spotlight is driven by the crucial role these REEs play in technologies that aim to reduce our carbon footprint in the atmosphere. Regarding decarbonized technologies in the energy sector, REEs are widely applied for use in NdFeB permanent magnets, which are crucial parts of wind turbines and motors of electric vehicles. The underlying motive behind exploring the energy and carbon footprint caused by REEs production is to provide a more complete context and rationale for REEs usage that is more holistic. Incorporating artificial intelligence (AI)/machine learning (ML) models with empirical approaches aids in flowsheet validation, and thus, it presents a vivid holistic... [more]

This paper proposes an AI-assisted approach aimed at accelerating chemical process design through causal incremental reinforcement learning (CIRL) where an intelligent agent is interacting iteratively with a process simulation environment (e.g., Aspen HYSYS, DWSIM, etc.). The proposed approach is based on an incremental learnable optimizer capable of guiding multi-objective optimization towards optimal design variable configurations, depending on several factors including the problem complexity, selected RL algorithm and hyperparameters tuning. One advantage of this approach is that the agent-simulator interaction significantly reduces the vast search space of design variables, leading to an accelerated and optimized design process. This is a generic causal approach that enables the exploration of new process configurations and provides actionable insights to designers to improve not only the process design but also the design process across various applications. The approach was valid... [more]

Carbon emissions have gained worldwide attention in the industrial era. As a key carbon-emitting industry, achieving net-zero carbon emissions in the manufacturing sector is vital to mitigating the negative effects of climate change and achieving sustainable development. The rise of intelligent technologies has driven industrial structural transformations that may help achieve carbon reduction. Artificial intelligence (AI) technology is an important part of digitalization, providing new technological tools and directions for the low carbon development of enterprises. This study selects Chinese A-share listed companies in the manufacturing industry from 2012 to 2021 as the research objects and uses a fixed-effects regression model to study the relationship between AI and carbon emissions. This study clarifies the significance of enterprise AI technology applications in realizing carbon emissions reduction and explores the regulatory mechanism from the perspective of the innovation effec... [more]

Fault detection in PV arrays and inverters is critical for ensuring maximum efficiency and performance. Artificial intelligence (AI) learning can be used to quickly identify issues, resulting in a sustainable environment with reduced downtime and maintenance costs. As the use of solar energy systems continues to grow, the need for reliable and efficient fault detection and diagnosis techniques becomes more critical. This paper presents a novel approach for fault detection in photovoltaic (PV) arrays and inverters, combining AI techniques. It integrates Elman neural network (ENN), boosted tree algorithms (BTA), multi-layer perceptron (MLP), and Gaussian processes regression (GPR) for enhanced accuracy and reliability in fault diagnosis. It leverages its strengths for the accuracy and reliability of fault diagnosis. Feature engineering-based sensitivity analysis was utilized for feature extraction. The fault detection and diagnosis were assessed using several statistical criteria includi... [more]

Oscillating-water-column wave energy converters (OWC-WECs) are gaining attention for their high energy potential and environmental friendliness. However, their irregular input energy characteristics pose challenges to achieving stable power generation, particularly due to high peak power compared to average power. This study focuses on stable rating control to enable continuous power generation in the presence of irregular wave energy. It is difficult to precisely configure the existing rated power controllers due to physical time delays; this impacts system stability and utilization. To address this, we propose a rated power controller that compensates for system time delays using a deep learning algorithm. By predicting the valve control angle in advance and analyzing the input data for angle estimation, we successfully compensate for the physical time delay. The performance of the proposed rated power controller, incorporating the deep learning algorithm, is evaluated by analyzing t... [more]

Hydraulic fracturing is one of the main ways to increase oil and gas production. However, with existing methods, the diameter of the nozzle cannot be easily adjusted. This therefore results in ‘sand production’ in flowback fluid, affecting the application of hydraulic fracturing. This is because it is difficult to identify the one-dimensional series signal of fracturing fluid collected on site. In order to avoid ‘sand production’ in the flowback fluid, the nozzle should be properly controlled. Aiming to address this problem, a novel augmented residual deep learning neural network (AU-RES) is proposed that can identify the characteristics of multiple one-dimensional time series signals and effectively predict the diameter of the nozzle. The AU-RES network includes three parts: signal conversion layer, residual and convolutional layer, fully connected layer (including regression layer). Firstly, a spatial conversion algorithm for multiple one-dimensional time series signals is proposed,... [more]

Machine learning assists with food process optimization techniques by developing a model to predict the optimal solution for given input data. Machine learning includes unsupervised and supervised learning, data pre-processing, feature engineering, model selection, assessment, and optimization methods. Various problems with food processing optimization could be resolved using these techniques. Machine learning is increasingly being used in the food industry to improve production efficiency, reduce waste, and create personalized customer experiences. Machine learning may be used to improve ingredient utilization and save costs, automate operations such as packing and labeling, and even forecast consumer preferences to develop personalized products. Machine learning is also being used to identify food safety hazards before they reach the consumer, such as contaminants or spoiled food. The usage of machine learning in the food sector is predicted to rise in the near future as more busines... [more]