Antibody therapies are important in treating life-threatening ailments such as cancer and autoimmune diseases. Purity of the antibody is essential for successful applications and Protein A selective resin extraction is the standard step for antibody recovery. Unfortunately, such resins can cost up to 30% of the total cost of antibody production. Hence, the optimal design of this purification step becomes a critical factor in downstream processing to minimize the size of the column needed. An accurate predictive model, as a digital twin representing the purification process, is necessary where changes in the flow rates and the inlet concentrations are modeled via the Method of Moments. The system uncertainties are captured by including the stochastic Ito process model of Brownian motion with drift. Pontryagin’s Maximum Principle under uncertainty is then applied to predict the flowrate control strategy for optimized resin use, column design, and efficient capturing of the antibodies. In... [more]

In this paper, a hybrid heuristic rule-based and deterministic optimization-driven process decision framework is presented for the analysis and optimization of process flowsheets for end-to-end optimal (E2E0) pharmaceutical manufacturing. The framework accommodates various operating modes, such as batch, semi-batch and continuous, for the different unit operations that implement each manufacturing step. To address the challenges associated with solving process synthesis problems using a simulation-optimization approach, heuristic-based process synthesis rules are employed to facilitate the reduction of the superstructure into smaller sub-structures that can be more readily optimized. The practical application of the framework is demonstrated through a case study involving the end-to-end continuous manufacturing of an anti-cancer drug, lomustine. Alternative flowsheet structures are evaluated in terms of the sustainability metric, E-factor while ensuring compliance with the required pro... [more]

Explicitly incorporating the effects of chemical phenomena such as chemical pretreatment and mineral scaling during the design of treatment systems is critical; however, the complexity of these phenomena and limitations on data have historically hindered the incorporation of detailed water chemistry into the modeling and optimization of water desalination systems. Thus, while qualitative assessments and experimental studies on chemical pretreatment and scaling are abundant in the literature, very little has been done to assess the technoeconomic implications of different chemical pretreatment alternatives within the context of end-to-end water treatment train optimization. In this work, we begin to address this challenge by exploring the impact of pH control during pretreatment on the cost and operation of a high-recovery desalination train. We compare three pH control methods used in water treatment (H2SO4, HCl, and CO2) and assess their impact on the operation of a desalination plant... [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]

Design problems for process systems engineering applications often require multi-scale modeling integrating detailed process models. Consequently, black-box optimization and surrogate modeling have continued to play a fundamental role in mission-critical design applications. Inherent in surrogate modeling applications, particularly those constrained by “expensive” function evaluations, are the questions of how to properly balance “exploration” and “exploitation” and how to do so while harnessing parallel computing in techniques. We devise and investigate a one-step look-ahead GRASP heuristic for balancing exploration and exploitation in a parallel environment. Computational results reveal that our approach can yield equivalent or superior surrogate quality with near linear scaling in the number of parallel samples.

Chemical recycling of plastics is a promising technology to reduce carbon footprint and ease the pressure of waste treatment. Specifically, highly efficient conversion technologies for polyolefins will be the most effective solution to address the plastic waste crisis, given that polyolefins are the primary contributors to global plastic production. Significant challenges encountered by plastic waste valorization facilities include the uncertainty in the composition of the waste feedstock, process yield, and product price. These variabilities can lead to compromised performance or even render operations infeasible. To address these challenges, this work applied the robust optimization-based framework to design an integrated polyolefin chemical recycling plant. Data-driven surrogate model was built to capture the separation units’ behavior and reduce the computational complexity of the optimization problem. It was found that when process yield and price uncertainties were considered, wa... [more]

Solvent-based carbon capture processes typically suffer from the temperature rise of the solvent due to the heat of absorption of CO2. This increased temperature is not thermodynamically favorable and results in a significant reduction in performance in the absorber column. As opposed to interstage coolers, which only remove, cool, and return the solvent at discrete locations in the column, internal coolers that are integrated with the packing can cool the process inline, which can result in improved efficiency. This work presents the modeling of these internal coolers within an existing generic, equation-oriented absorber column model that can cool the process while allowing for simultaneous mass transfer. Optimization of this model is also performed, which is capable of optimally choosing the best locations to place these devices, such that heat removal and mass transfer area are balanced. Results of the optimization have shown that optimally placed cooling elements result in a signi... [more]

Cyclic adsorption processes attain a cyclic-steady state (CSS) condition by undergoing repeated cycles in time, owing to their transient and modular nature. Mathematically, solving a set of underlying nonlinear partial differential equations iteratively for different steps in a cycle until the CSS condition is attained presents a computational challenge, making the simulation and optimization of cyclic adsorption processes time-consuming. This paper focuses on expediting the CSS convergence in adsorption process simulations by implementing two vector-based acceleration methods that offer quadratic convergence akin to Newton’s methods. These methods are straightforward to implement, requiring no prior knowledge of the first derivatives (or Jacobian). The study demonstrates the efficacy of accelerated convergence by considering two adsorption processes that exhibit complex dynamics, namely, a four-step vacuum swing adsorption and a six-step temperature swing adsorption cycles for post-co... [more]

Developing methods for rapid, large-scale deployment of carbon capture systems is critical for meeting climate change goals. Optimization-based decisions can be employed at the design and manufacturing phases to minimize the costs of deployment and operation. Manufacturing standardization results in significant cost savings due to economies of numbers. Building on previous work, we present a process family design approach to design a set of carbon capture systems while explicitly including economies of numbers savings within the formulation. Our formulation optimizes both the number and characteristics of the common components in the platform and simultaneously designs the resulting set of carbon capture systems. Savings from economies of numbers are explicitly included in the formulation to determine the number of components in the platform. We show and discuss the savings we gain from economies of numbers.

In this work, we present recent algorithmic and implementation advances of the nonconvex two-stage robust optimization solver PyROS. Our advances include extensions of the scope of PyROS to models with uncertain variable bounds, improvements to the formulations and/or initializations of the various subproblems used by the underlying cutting set algorithm, and extensions to the pre-implemented uncertainty set interfaces. The effectiveness of PyROS is demonstrated through the results of an original benchmarking study on a library of over 8,500 small-scale instances, with variations in the nonlinearities, degree-of-freedom partitioning, uncertainty sets, and polynomial decision rule approximations. To demonstrate the utility of PyROS for large-scale process models, we present the results of a carbon capture case study. Overall, our results highlight the effectiveness of PyROS for obtaining robust solutions to optimization problems with uncertain equality constraints.

The determination of the design space (DS) in a pharmaceutical process is a crucial aspect of the quality-by-design (QbD) initiative which promotes quality built into the desired product. This is achieved through a deep understanding of how the critical quality attributes (CQAs) and process parameters (CPPs) interact that have been demonstrated to provide quality assurance. For computational inexpensive models, the original process model can be directly deployed to identify the design space. One such crucial process is the Tablet Press (TP), which directly compresses the powder blend into individual units of the final product or adds dry or wet granulation to meet specific formulation needs. In this work, we identify the design space of input variables in a TP such that there is a (probabilistic) guarantee that the tablets meet the quality constraints under a set of operating conditions. A reduced-order model of TP is assigned for this purpose where the effects of lubricants and glidan... [more]

Superstructure optimization for process synthesis is a challenging endeavour typically leading to large scale MINLP formulations. By the combination of phenomena-based building blocks, accurate thermodynamics, and structural screening we obtain a new framework for optimal process synthesis, which overcomes prior limitations regarding solution by deterministic MINLP solvers in combination with accurate thermodynamics. This is facilitated by MOSAICmodeling’s generic formulation of models in MathML / XML and subsequent decomposition and code export to GAMS and C++. A branch & bound algorithm is implemented to solve the overall MINLP problem, wherein the structural screening penalizes instances, which are deemed nonsensical and should not be further pursued. The general capabilities of this approach are shown for the distillation-based separation of a ternary system.

We present new modifications to superstructure optimization paradigms to i) enable their robust solution and ii) extend their applicability. Superstructure optimization of chemical process flowsheets on the basis of rigorous and detailed models of the various unit operations, such as in the state operator network (SON) paradigm, is prone to non-convergence. A key challenge in this optimization-based approach is that when process units are deselected from a superstructure flowsheet, the constraints that represent the deselected process unit can be numerically singular (e.g., divide by zero, logarithm of zero and rank-deficient Jacobian). In this paper, we build upon the recently-proposed modified state operator network (MSON) that systematically eliminates singularities due to unit deselection and is equally applicable to the context of both simulation-based and equation-oriented optimization. A key drawback of the MSON is that it is only applicable to the design of isobaric flowsheets... [more]

Maintaining product integrity in multi-product oil pipelines is crucial for efficiency and profit. This study presents a strategy combining design and process improvement to enhance flushing protocols, addressing the challenge of residual batch contamination. A pilot plant, mirroring industrial operations through dimensionless residence time distribution, was developed to identify and rectify bottlenecks during product transition. The pilot plant’s success in replicating industrial operations paves the way for targeted experiments and modelling to enhance optimized flushing, ensuring product quality and operational excellence.

This paper presents an algorithm for developing sparse surrogate models that satisfy mass/energy conservation even when the training data are noisy and violate the conservation laws. In the first step, we employ the Bayesian Identification of Dynamic Sparse Algebraic Model (BIDSAM) algorithm proposed in our previous work to obtain a set of hierarchically ranked sparse models which approximate system behaviors with linear combinations of a set of well-defined basis functions. Although the model building algorithm was shown to be robust to noisy data, conservation laws may not be satisfied by the surrogate models. In this work we propose an algorithm that augments a data reconciliation step with the BIDSAM model for satisfaction of conservation laws. This method relies only on known boundary conditions and hence is generic for any chemical system. Two case studies are considered-one focused on mass conservation and another on energy conservation. Results show that models with minimum bia... [more]

In designing low-carbon processes, the unintended emission of CO2 remains a significant concern due to its global environmental impact. This paper explores carbon management within chemical processes, specifically examining the correlation between the process material balance (PMB) and CO2 emissions to understand and identify the potential for reducing these emissions. We interrogate the foundational issue of carbon discharge by analyzing the interplay among mass, energy, and entropy balances, which collectively influence the PMB. We introduce the concept of the Target Material Balance (TMB), which represents the material balance of a process corresponding to minimum CO2 emissions within the given constraints. We could ask what decisions in the design and operation of processes result in higher CO2 emissions than the TMB. We will focus on the interaction between reactions and recycles and how the arrangement of recycles in processes can inadvertently change the PMB, thereby increasing... [more]

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]

Alginate, a promising biopolymer in the food, biomedical, pharmaceutical, and electronic materials industries, is characterized by its biodegradability, biocompatibility, low toxicity, and gel-forming properties. It is most abundantly found in brown algae. However, conventional dilute acid and alkali extraction methods face limitations in commercialization due to their long processing time, low throughput, and high solvent requirements. In this study, a microwave-assisted extraction (MAE) process for sodium alginate was designed to improve extraction efficiency. The solid/liquid ratio, extraction temperature, and extraction solvent concentration were major variables affecting sodium alginate extraction from Undaria pinnatifida (sea mustard). They were then statistically optimized using response surface methodology. Under optimal conditions (13.27 g/L, 91.86 °C, 2.51% (w/v), and 15 min), the yield was 38.41%, which was 93.43% of the theoretical content of sodium alginate in Undaria pinn... [more]

This paper presents an approach for optimizing the oil recovery factor by determining initial oil production rates. The proposed method utilizes the Q-learning method and the reservoir simulator (Eclipse 100) to achieve the desired objective. The system identifies the most efficient initial oil production rates by conducting a sufficient number of iterations for various initial oil production rates. To validate the effectiveness of the proposed approach, a case study is conducted using a numerical reservoir model (SPE9) with simplified configurations of two producer wells and one injection well. The simulation results highlight the capabilities of the Q-learning method in assisting reservoir engineers by enhancing the recommended initial rates.

Optimizing the multilayer thermal insulation of pipelines transporting liquids and gases at higher than ambient temperatures is crucial for heat energy conservation and cost optimization. This study utilizes a multi-objective genetic algorithm to optimize the multilayer thermal insulation thickness around a pipe carrying fluid to minimize heat loss and associated costs. The model adopted mathematical associations between design variables and the overall installation cost of layers over a pipe from the available literature. The proposed model considered one or more insulation layers of rock wool and calcium silicate to oil pipelines containing steam, furfural, reduced crude or 300-distillate oil. All calculations considered fixed-charge rates as a fraction of 1 or 0.15. The results were compared with standard values and those predicted by other researchers in the literature. For the steam line, the standard insulation thickness was 50 mm, jumping to 327 mm for rock wool and 232 mm for c... [more]

In this paper, various thermal energy systems are studied to recover waste heat from gas turbines with different configurations. The exergy analysis and environmental examination are applied to achieve better insight into the suggested systems. Also, multi-objective optimization is employed to find the optimal condition of the introduced plants. In this work, various systems such as gas turbine (GT), organic Rankine cycle (ORC), and Kalina cycle (KC) with Proton Exchange Membrane (PEM) electrolyzer are combined to achieve a new system design. In this study, Engineering Equation Solver (V11.755) and Matlab (R2023a) software are used to simulate and optimize the proposed system. The comparison of systems shows that the combustion chamber with 3622 kW has the most considerable exergy destruction in the IGT/ORC-KC plant. The comparative investigation shows that IGT/ORC-KC has the highest output at 5659 kW, while the smallest exergy destruction is associated with the IGT system with 1779 kW... [more]

The ball and balancer system is a popular research platform for studying underactuated mechanical systems and developing control algorithms. It is a well-known two-dimensional balancing problem that has been addressed by a variety of controllers. This research work proposes two controllers that are proportional integral derivative-second derivative-proportional integrator (PIDD2-PI) controller and tilt integral derivative with filter (TID-F) controller in a multivariate, electromechanical, and nonlinear under-actuated ball and balancer system. Integral Time Absolute Error (ITAE) is an objective function used for designing controllers because of its ability to be more sensitive to overshooting as well as reduced settling time and steady-state error. As part of the analysis, four metaheuristic optimization algorithms are compared in the optimization of proposed control strategies for cascaded control of the ball and balancer system. The algorithms are the Grey Wolf optimization algorithm... [more]

Given that ultrasound-assisted aqueous extraction is gaining importance within “green technology” and to increase the efficiency of extracting bioactive compounds from Levisticum officinale root waste, optimization of its parameters was undertaken. Multi-objective (multi-criteria) optimization can be an extremely promising tool not only for designing and analyzing the extraction process, but also for making process-control decisions. Therefore, the main objective of this study was to develop and optimize an environmentally friendly ultrasound-assisted extraction methodology for the aqueous extraction of bioactive compounds from the roots of Levisticum officinale, which are considered a by-product. The focus was on determining the optimal extraction conditions of the independent variables, such as solid−liquid ratio, extraction time and ultrasound power, so that the optimized extracts present the highest bioactive potential expressed in terms of levels of phenolic compounds, flavonoids,... [more]

Sugarcane bagasse (SB) is a widely available agro-industrial waste residue in China that has the potential to be converted into a cost-effective and renewable adsorbent. In this study, activated carbon (AC) was prepared from SB by microwave vacuum pyrolysis using H3PO4 as the activator. To enhance the sorption selectivity and yield, the pyrolysis process of SB-activated carbon (SBAC) should be well-designed. Central composite design was employed as an optimized experiment design, and response surface methodology was used to optimize the process parameters for maximized SBAC yield and its iodine number. The results showed that the optimized parameters obtained for the SBAC are 2.47 for the impregnation ratio (IR), 479.07 W for microwave power (MP), 23.86 mm for biomass bed depth, and 12.96 min for irradiation time, with responses of 868.7 mg/g iodine number and 43.88% yield. The anticipated outcomes were substantiated, revealing a marginal 5.4% variance in yield and a mere 1.9% discrepa... [more]

Hard materials have found extensive applications in the fields of electronics, optics, and semiconductors. Parallel grinding is a common method for fabricating high-quality surfaces on hard materials with high efficiency. However, the surface generation mechanism has not been fully understood, resulting in a lack of an optimization approach for parallel grinding. In this study, the surface profile formation processes were analyzed under different grinding conditions. Then, a novel method was proposed to improve surface finish in parallel grinding, and grinding experiments were carried out to validate the proposed approach. It was found that the denominator (b) of the simplest form of the rotational speed ratio of the grinding wheel to the workpiece has a great influence on surface generation. The surface finish can be optimized without sacrificing the machining efficiency by slightly adjusting the rotational speeds of the wheel or the workpiece to make the value of b close to the ratio... [more]