Article
Engineering, Chemical
Aline R. C. Souza, Miguel J. Bagajewicz, Andre L. H. Costa
Summary: This article presents an optimization approach for the design of distillation column trays, using a mixed-integer nonlinear optimization model. The proposed method is compared with a traditional heuristic design procedure, and the results show a reduction in both objective functions tested.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2022)
Article
Engineering, Chemical
Andre L. M. Nahes, Andre L. H. Costa, Miguel J. Bagajewicz
Summary: In this paper, two novel advances in the design optimization of gasketed plate exchangers are presented. The first novelty is the use of an ordinary differential model that considers the variation of thermophysical properties with temperature. The second novelty is the design optimization method used, which guarantees global optimality, robustness, and speed.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Engineering, Chemical
Andre L. M. Nahes, Miguel J. Bagajewicz, Andre L. H. Costa
Summary: Fixed bed reactors are commonly designed using simulation approaches, which may achieve a feasible and reasonably good design but not optimality. This article presents a rigorous global optimization method, Partial Set Trimming followed by Smart Enumeration, to solve the design problem of fixed bed catalytic reactors. The performance of this approach is compared with metaheuristics-based tools, which do not guarantee optimality.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Engineering, Chemical
Aline da Cruz R. Souza, Miguel J. Bagajewicz, Andre Luiz Hemerly Costa
Summary: In this article, the globally optimal design of distillation column trays is obtained using Set Trimming, which minimizes mass or cost by optimizing the column diameter and tray geometrical design. Set Trimming is shown to guarantee global optimality and explore alternative global optima. Compared to a mixed-integer nonlinear programming (MINLP) approach, Set Trimming proves to be a more robust option with competitive computational times and significant reduction in effort for alternative optimal solutions.
Article
Engineering, Chemical
Yuqi Hu, Hui Sun, Chunli Li, Honghai Wang
Summary: The reactive dividing wall column (RDWC) is a column structure that combines reactive distillation and dividing wall column. It has gained attention due to its energy consumption advantages. However, most RDWCs ignore cross-wall heat transfer and the effect of reaction heat. This study investigated the impact of reaction heat and reaction region length on cross-wall heat transfer in the reaction of methyl acetate with butanol. The results showed that RDWC with cross wall heat transfer can save 3.2% energy compared to adiabatic cross-wall. Cross-wall heat transfer achieved 99.4% reactants conversion. Furthermore, the double reaction region in RDWC with cross-wall heat transfer can save 4.2% energy compared to cross-wall insulation.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Engineering, Chemical
Jiyan Liu, Mengru Dong, Junyao Ren, Yang Wu, Jie Kong, Guanghao Wan, Lanyi Sun
Summary: This paper proposes a novel different pressure extractive distillation strategy for separating acetone and methanol. By optimizing design parameters and changing feed thermal condition, the proposed process reduces the total annual cost and CO2 emissions, and has better economic and environmental performance compared to existing processes.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Computer Science, Interdisciplinary Applications
Ricardo Luna, Francisco Lopez, Jose R. Perez-Correa
Summary: In this work, dynamic multi-objective optimization and multi-criteria decision-making techniques were applied to design optimal distillation recipes for alembic wine. By analyzing the correlation of optimal solutions, the original objectives were reduced to four conflicting objectives. Seven MCDM methods were tested in five scenarios to select the best recipes.
COMPUTERS & CHEMICAL ENGINEERING
(2021)
Article
Computer Science, Information Systems
Francesco Cursi, Weibang Bai, Eric M. Yeatman, Petar Kormushev
Summary: Robot design is an essential part of robotics, but analytically defining an optimization function for robots with multiple parameters and constraints can be difficult or even impossible. Therefore, black-box optimization approaches are preferred. In this study, we propose GlobDesOpt, an open-source optimization framework for robot design based on global optimization methods. The framework allows selecting different design parameters and optimizing for both single and dual-arm robots. We demonstrate the framework's capabilities using the optimal design of a dual-arm surgical robot and compare different optimization strategies.
Article
Energy & Fuels
David A. Linan, Luis A. Ricardez-Sandoval
Summary: This work presents the optimal design and operation of catalytic distillation units using discrete and continuous design and operation variables combined with rigorous non-linear dynamic process models. The proposed optimization method, based on the Discrete-Steepest Descent Algorithm (D-SDA), allows for the simultaneous improvement of design and dynamic transitions. The case study on ethyl tert-butyl-ether (ETBE) production demonstrates that a single CD unit can be optimally designed to produce multiple ETBE grades and optimize its dynamic performance.
CHEMICAL ENGINEERING AND PROCESSING-PROCESS INTENSIFICATION
(2022)
Article
Engineering, Chemical
Jianghui Huang, Qingjun Zhang, Chunjiang Liu, Tianle Yin, Wenyu Xiang
Summary: In this study, three different separation processes (TED, DRED, REDWC) were designed to deal with ternary systems containing multi-azeotropes. Reactive distillation was used to break the azeotropes and simplify complexity by consuming water through ethylene oxide hydration reaction. The results showed that reactive-extractive distillation can effectively achieve lower total annual costs and better environmental performance.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Engineering, Electrical & Electronic
Junfei Wang, Pirathayini Srikantha
Summary: Concerns about climate change are driving the integration of renewable energy sources, storage systems, electric vehicles, and diverse consumer loads. The inherent uncertainties in these power entities affect the economic operations and integrity of the electrical grid. This paper proposes a novel data-driven approach to enable real-time optimal power flow (OPF) studies by combining generative learning, information theory, and domain knowledge.
IEEE TRANSACTIONS ON POWER SYSTEMS
(2023)
Article
Computer Science, Interdisciplinary Applications
David A. Linan, Gabriel Contreras-Zarazua, Eduardo Sanhez-Ramirez, Juan Gabriel Segovia-Hernandez, Luis A. Ricardez-Sandoval
Summary: This study proposes a parallel hybrid algorithm for optimal design of process flowsheets, which combines stochastic method with deterministic algorithm to achieve faster and improved convergence.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Engineering, Mechanical
Andre Gustavo Carlon, Cibelle Dias de Carvalho Dantas Maia, Rafael Holdorf Lopez, Andre Jacomel Torii, Leandro Fleck Fadel Miguel
Summary: This paper proposes a global optimization framework to address the computational cost and non-convexity of Optimal Experimental Design (OED) problems. The framework combines Laplace approximation and polynomial chaos expansions (PCE) to reduce computational burden and noise in the evaluation of Shannon expected information gain (SEIG). The proposed approach outperforms state-of-the-art stochastic gradient descent algorithms in four numerical examples, demonstrating its efficiency and robustness in solving OED problems.
PROBABILISTIC ENGINEERING MECHANICS
(2023)
Article
Engineering, Chemical
Qing Zhao, Yanan Li, Chen Li, Min Yan, Zhaoyou Zhu, Peizhe Cui, Jianguang Qi, Yinglong Wang, Chuanxing Wang
Summary: This study proposes efficient transesterification synthesis and separation processes for n-butyl acetate (nBuOAC) and methanol (MEOH), and the optimal process conditions were obtained through calculations and optimizations. The results show that the reactive distillation-pervaporation (RDPV) process performs best economically and environmentally.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Operations Research & Management Science
Dimitris Bertsimas, Berk Ozturk
Summary: The global optimization literature focuses on transforming intractable optimization problems into more tractable structured optimization forms. However, many existing methods are limited to optimization over explicit constraints and objectives, while real-world contexts often involve more general constraints. In this study, we propose a new method that leverages the speed improvements in mixed-integer optimization (MIO) and machine learning to learn MIO-compatible approximations of global optimization problems using optimal decision trees with hyperplanes (OCT-Hs). This approach can handle both explicit and inexplicit constraints and has shown promise in efficiently finding global optima.
JOURNAL OF GLOBAL OPTIMIZATION
(2023)
Article
Green & Sustainable Science & Technology
Joao Bruno Valentim Bastos, Jeiveison Goberio Soares Santos Maia, Suzana Borschiver, Alexandre Szklo, Argimiro Resende Secchi
Summary: This study assesses the effects of scale and seasonality on the design of a sugarcane-based ethanol biorefinery and finds that the selling price of bio-MEG must be higher than fossil-based MEG to ensure competitiveness.
JOURNAL OF CLEANER PRODUCTION
(2022)
Article
Engineering, Mechanical
Ataide S. Andrade Neto, Argimiro R. Secchi, Priamo A. Melo
Summary: In this paper, a novel methodology is presented for the nonlinear dynamic analysis of chemical processes. The proposed approach allows for the direct analysis of high-index systems without the need for model reformulation or index reduction. The main problems addressed are the computation of Hopf bifurcation points and the stability analysis of steady-state and periodic solutions. The developed algorithms are packaged in a MATLAB toolbox called ContiNum, which is freely distributed. An example is provided to illustrate the effectiveness of the methodology.
NONLINEAR DYNAMICS
(2022)
Article
Engineering, Chemical
Sergio A. C. Giraldo, Priamo A. Melo, Argimiro R. Secchi
Summary: A tuning procedure for a model predictive controller (MPC) for multi-input multi-output systems is presented, involving two steps based on a hybrid method. The weights of the MPC objective function and integer variables are optimized in order to achieve a controller with low computational cost and good performance, showing satisfactory results in benchmark processes.
Article
Engineering, Chemical
Felipe Valle do Nascimento, Ailton Cesar Lemes, Aline Machado de Castro, Argimiro Resende Secchi, Maria Alice Zarur Coelho
Summary: This article presents a temporal evolution perspective on the main aspects of lipase production through solid-state fermentation (SSF) using Yarrowia lipolytica. The advantages of this approach include high volumetric productivity, targeting concentrated compounds, and reducing wastewater generation.
Article
Chemistry, Analytical
R. C. de Holanda, F. C. Cunha, A. R. Secchi, A. G. Barreto Jr
Summary: Praziquantel (PZQ) is a racemic mixture used for treating Schistosomiasis disease. The enantiomer (R)-PZQ is effective while the (S)-PZQ causes adverse effects. To separate PZQ and produce medication with proven efficiency and without side effects, a LabVIEW supervisory system was developed to control all equipment in the SMB process.
INSTRUMENTATION SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Marcellus Gedes Fernandes de Moraes, Amaro Gomes Barreto Jr, Argimiro Resende Secchi, Mauricio B. de Souza Jr, Paulo Laranjeira da Cunha Lage, Allan S. Myerson
Summary: This study systematically investigated the polymorphism of Praziquantel (PZQ) through cooling crystallization experiments. A novel dimethylacetamide (DMA) solvate and a new form were discovered. The results reveal that solvent selection and variation in supersaturation generation can lead to forms that are not obtained by more complicated techniques and potentially find new forms.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Jurgen Lange Bregado, Felipe Souto, Argimiro Resende Secchi, Frederico Wanderley Tavares, Veronica Calado
Summary: This study uses atomistic simulations to analyze the hydrogen bonding network in guaiacyl-rich lignin and guaiacyl-type lignin at different temperatures. Water-bridged dimeric complexes formed by the interaction of phenolic and aliphatic hydroxyl groups and pi-pi stacking between phenol rings were found to cause a slow dynamic of lignin with temperature. The strength of interaction between water oxygen and hydroxyl groups in these complexes was established, and the formation of ice crystal structure at low temperatures explained the anti-plasticizing action of water.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Review
Engineering, Chemical
Ruan de Rezende Faria, Bruno Didier Olivier Capron, Mauricio B. de Souza, Argimiro Resende Secchi
Summary: This paper provides a review of real-time optimization from the perspective of reinforcement learning. It discusses the hierarchical structure of control and optimization systems, including real-time optimization, supervisory control, and regulatory control. The paper reviews literature on each layer and proposes a benchmark study on reinforcement learning using a one-layer approach. The study applies the multi-agent deep deterministic policy gradient algorithm to perform economic optimization and control of the isothermal Van de Vusse reactor, demonstrating the effectiveness of cooperative control agents against a hybrid real-time optimization approach.
Article
Engineering, Chemical
Felipo D. Rojas Soares, Caio F. C. Marcellos, Julia N. P. Nogueira, Daniel P. B. de Abreu, Leda R. R. Castilho, Mauricio B. de Souza junior, Argimiro R. R. Secchi
Summary: The COVID-19 pandemic continues to impact the world, despite vaccine efforts, due to new variants and potential immune escape. Mass testing is crucial for monitoring infections and evaluating restriction policies, requiring low-cost and user-friendly tests. This study proposes a cost-effective ELISA test using a scanner and image saturation as a surrogate for absorbance. The new methodology demonstrates high correlation and comparable accuracy, sensitivity, and specificity to the original method.
Review
Engineering, Chemical
Ruan de Rezende Faria, Bruno Didier Olivier Capron, Argimiro Resende Secchi, Mauricio B. de Souza Jr
Summary: This paper provides a literature review on the application of reinforcement learning in process control and optimization. It introduces new perspectives on simulation-based training, transfer learning, and online process control, and presents a framework for hyperparameter optimization to achieve feasible algorithms and deep neural networks. The study also demonstrates an experiment in batch process control using the deep-deterministic-policy-gradient algorithm modified with adversarial imitation learning.
Article
Engineering, Chemical
Marcellus Guedes Fernandes de Moraes, Fernando Arrais Romero Dias Lima, Paulo Laranjeira da Cunha Lage, Mauriicio B. de Souza Jr, Amaro Gomes Barreto Jr, Argimiro Resende Secchi
Summary: Representative mathematical modeling is crucial for understanding batch cooling crystallization processes. This study presents the modeling of batch cooling crystallization based on online dynamic image analysis and population balance modeling. The developed models were validated using experimental data and were also employed as a digital twin for the crystallization process to develop a machine learning-based control algorithm.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Engineering, Chemical
Fernando Arrais Romero Dias Lima, Ruan de Rezende Faria, Rodrigo Curvelo, Matheus Calheiros Fernandes Cadorini, Cesar Augusto Garcia Echeverry, Mauricio Bezerra de Souza Jr, Argimiro Resende Secchi
Summary: In this study, nonlinear model predictive control (NMPC) approaches were developed and compared using three numerical methods. It was found that NMPC based on orthogonal collocation (OC) had lower computational cost. Estimators including extended Kalman filter (EKF), constrained extended Kalman filter (CEKF), and moving horizon estimator (MHE) were also developed and compared, with CEKF identified as the best option. Finally, the performance of nine combinations of estimators and control approaches was compared and CEKF with OC showed the best performance. This study can assist in selecting numerical methods and estimators for controlling chemical processes.
Article
Engineering, Chemical
Leandro da Rocha Novaes, Neuman Solange de Resende, Vera Maria Martins Salim, Argimiro Resende Secchi
Summary: The hydrotreating process is crucial for meeting demands and complying with environmental restrictions. Deep understanding of the process is necessary for controlling, monitoring, and evaluating conditions and parameters. Through experimental data and rigorous methods, the efficiency of commercial catalysts can be accurately evaluated, and their behavior under different conditions can be studied. The use of differential equations and phenomenological models can better describe deactivation data.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Computer Science, Interdisciplinary Applications
Nohan Joemon, Melpakkam Pradeep, Lokesh K. Rajulapati, Raghunathan Rengaswamy
Summary: This paper introduces a smoothing-based approach for discovering partial differential equations from noisy measurements. The method is data-driven and improves performance by incorporating first principles knowledge. The effectiveness of the algorithm is demonstrated in a real system using a new benchmark metric.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Zhibin Lu, Yimeng Li, Chang He, Jingzheng Ren, Haoshui Yu, Bingjian Zhang, Qinglin Chen
Summary: This study proposes a new inverse design method using a physics-informed neural network to identify optimal heat sink designs. A hybrid PINN accurately approximates the governing equations of heat transfer processes, and a surrogate model is constructed for integration with optimization algorithms. The proposed method accelerates the search for Pareto-optimal designs and reduces search time. Comparing different scenarios facilitates real-time observation of multiphysics field changes, improving understanding of optimal designs.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Luca Gasparini, Antonio Benedetti, Giulia Marchese, Connor Gallagher, Pierantonio Facco, Massimiliano Barolo
Summary: In this paper, a method for batch process monitoring with limited historical data is investigated. The methodology utilizes machine learning algorithms to generate virtual data and combines it with real data to build a process monitoring model. Automatic procedures are developed to optimize parameters, and indicators and metrics are proposed to assist virtual data generation activities.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Julia Jimenez-Romero, Adisa Azapagic, Robin Smith
Summary: Energy transition is a significant and complex challenge for the industry, and developing cost-effective solutions for synthesizing utility systems is crucial. The research combines mathematical formulation with realistic configurations and conditions to represent utility systems and provides a basis for synthesizing energy-efficient utility systems for the future.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Samuel Adeyemo, Debangsu Bhattacharyya
Summary: This work develops algorithms for estimating sparse interpretable data-driven models. The algorithms select the optimal basis functions and estimate the model parameters using Bayesian inferencing. The algorithms estimate the noise characteristics and model parameters simultaneously. The algorithms also exploit prior analysis and special properties for efficient pruning, and use a modified Akaike information criterion for model selection.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Abbasali Jafari-Nodoushan, Mohammad Hossein Dehghani Sadrabadi, Maryam Nili, Ahmad Makui, Rouzbeh Ghousi
Summary: This study presents a three-objective model to design a forward supply chain network considering interrelated operational and disruptive risks. Several strategies are implemented to cope with these risks, and a joint pricing strategy is used to enhance the profitability of the supply chain. The results show that managing risks and uncertainties simultaneously can improve sustainability goals and reduce associated costs.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
T. A. Espaas, V. S. Vassiliadis
Summary: This paper extends the concept of higher-order search directions in interior point methods to convex nonlinear programming. It provides the mathematical framework for computing higher-order derivatives and highlights simplified computation for special cases. The paper also introduces a dimensional lifting procedure for transforming general nonlinear problems into more efficient forms and describes the algorithmic development required to employ these higher-order search directions.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
David A. Linan, Gabriel Contreras-Zarazua, Eduardo Sanhez-Ramirez, Juan Gabriel Segovia-Hernandez, Luis A. Ricardez-Sandoval
Summary: This study proposes a parallel hybrid algorithm for optimal design of process flowsheets, which combines stochastic method with deterministic algorithm to achieve faster and improved convergence.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Xiaoyong Lin, Zihui Li, Yongming Han, Zhiwei Chen, Zhiqiang Geng
Summary: A novel GAT-LSTM model is proposed for the production prediction and energy structure optimization of propylene production processes. It outperforms other models and can provide the optimal raw material scheme for actual production processes.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Prodromos Daoutidis, Jay H. Lee, Srinivas Rangarajan, Leo Chiang, Bhushan Gopaluni, Artur M. Schweidtmann, Iiro Harjunkoski, Mehmet Mercangoz, Ali Mesbah, Fani Boukouvala, Fernando Lima, Antonio del Rio Chanona, Christos Georgakis
Summary: This paper provides a concise perspective on the potential of machine learning in the PSE domain, based on discussions and talks during the FIPSE 5 conference. It highlights the need for domain-specific techniques in molecular/material design, data analytics, optimization, and control.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Hesam Hassanpour, Prashant Mhaskar, Brandon Corbett
Summary: This work addresses the problem of designing an offset-free implementable reinforcement learning (RL) controller for nonlinear processes. A pre-training strategy is proposed to provide a secure platform for online implementations of the RL controller. The efficacy of the proposed approach is demonstrated through simulations on a chemical reactor example.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Hunggi Lee, Donghyeon Lee, Jaewook Lee, Dongil Shin
Summary: This study introduces an innovative framework that utilizes a limited number of sensors to detect chemical leaks early, mitigating the risk of major industrial disasters, and providing faster and higher-resolution results.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Sibel Uygun Batgi, Ibrahim Dincer
Summary: This study examines the environmental impacts of three alternative hydrogen-generating processes and determines the best environmentally friendly option for hydrogen production by comparing different impact categories. The results show that the solar-based HyS cycle options perform the best in terms of global warming potential, abiotic depletion, acidification potential, ozone layer depletion, and human toxicity potential.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
LaGrande Gunnell, Bethany Nicholson, John D. Hedengren
Summary: A review of current trends in scientific computing shows a shift towards open-source and higher-level programming languages like Python, with increasing career opportunities in the next decade. Open-source modeling tools contribute to innovation in equation-based and data-driven applications, and the integration of data-driven and principles-based tools is emerging. New compute hardware, productivity software, and training resources have the potential to significantly accelerate progress, but long-term support mechanisms are still necessary.
COMPUTERS & CHEMICAL ENGINEERING
(2024)
Article
Computer Science, Interdisciplinary Applications
Daniel Cristiu, Federico d'Amore, Fabrizio Bezzo
Summary: This study presents a multi-objective mixed integer linear programming framework to optimize the supply chain for mixed plastic waste in Northern Italy. Results offer quantitative insights into economic and environmental performance, balancing trade-offs between maximizing gross profit and minimizing greenhouse gas emissions.
COMPUTERS & CHEMICAL ENGINEERING
(2024)