Feed Forward Neural Network Model for Isopropyl Myristate Production in Industrial-scale Semi-batch Reactive Distillation Columns

The application of the artificial neural network (ANN) model in chemical industries has grown due to its ability to solve complex model and online application problems. Typically, the ANN model is good at predicting data within the training range but is limited when predicting extrapolated data. Thus, in this paper, selected optimum multiple-input multiple-output (MIMO) and multiple-input single-output (MISO) models are used to predict the bottom (xb) compositions of extrapolated data. The MIMO and MISO models both managed to predict the extrapolated data with MSE values of 0.0078 and 0.0063 and with R2 values of 0.9986 and 0.9975, respectively

Model Adaptation and Optimization for the Evaluation and Investigation of Novel Amine Blends in a Pilot-plant Scale CO2 Capture Process under Industrial Conditions

Carbon capture processes are highly energy intensive and the main driving force during the process design is the necessity to reduce the energy consumption for the solvent regeneration. The energy efficiency of absorption desorption processes is driven by the plant design and operation conditions, but also to a large extent by the choice of the scrubbing liquid (Wang et al., 2011). Absorbent screening for CO2 capture is timeconsuming and costly. Apart from the energy efficiency, aspects such as loading capacity and robustness towards industrial impurities and disturbances have to be investigated before designing a large-scale plant and optimally operating it. In this contribution, a systematic approach is presented to carry out evaluation tests for a novel solvent in an industrial pilot-plant and at the same time to determine an optimal operation point with maximum energy efficiency. The three-step approach is based on the assumption that for a novel absorbent little to no thermodynamic data is available. Hence, the investigation is solely based on simulation data from similar solvents and experimental data on the novel one. Monoethanolamine (MEA) still is widely used as reference absorbent for removing CO2. Consequently, simulation data and the properties of MEA are taken as a baseline for the general performance and behaviour of amine-based absorbents. As a first step, data from rigorous simulations is used to develop a surrogate model describing the general behaviour of a carbon capture process for MEA. Subsequently, pilot-plant-scale experiments are carried out to investigate the application of MEA in practice. Secondly, the surrogate model is then updated to account for the plant characteristics as given by the experimental data for MEA. Finally, by means of the MEA-based data-driven model, the new solvent is experimentally investigated. By successive approaches the surrogate model’s maximum in energy efficiency is identified and repeatedly updated for the novel solvent’s experimental behaviour. In terms of the energy efficiency and based on this workflow the performance of the novel solvent is compared with MEA

Novel strategies for process control based on hybrid semi-parametric mathematical systems

Tese de doutoramento. Engenharia Química. Universidade do Porto. Faculdade de Engenharia. 201

Adapting by copying. Towards a sustainable machine learning

[eng] Despite the rapid growth of machine learning in the past decades, deploying automated decision making systems in practice remains a challenge for most companies. On an average day, data scientists face substantial barriers to serving models into production. Production environments are complex ecosystems, still largely based on on-premise technology, where modifications are timely and costly. Given the rapid pace with which the machine learning environment changes these days, companies struggle to stay up-to-date with the latest software releases, the changes in regulation and the newest market trends. As a result, machine learning often fails to deliver according to expectations. And more worryingly, this can result in unwanted risks for users, for the company itself and even for the society as a whole, insofar the negative impact of these risks is perpetuated in time. In this context, adaptation is an instrument that is both necessary and crucial for ensuring a sustainable deployment of industrial machine learning. This dissertation is devoted to developing theoretical and practical tools to enable adaptation of machine learning models in company production environments. More precisely, we focus on devising mechanisms to exploit the knowledge acquired by models to train future generations that are better fit to meet the stringent demands of a changing ecosystem. We introduce copying as a mechanism to replicate the decision behaviour of a model using another that presents differential characteristics, in cases where access to both the models and their training data are restricted. We discuss the theoretical implications of this methodology and show how it can be performed and evaluated in practice. Under the conceptual framework of actionable accountability we also explore how copying can be used to ensure risk mitigation in circumstances where deployment of a machine learning solution results in a negative impact to individuals or organizations.[spa] A pesar del rápido crecimiento del aprendizaje automático en últimas décadas, la implementación de sistemas automatizados para la toma de decisiones sigue siendo un reto para muchas empresas. Los científicos de datos se enfrentan a diario a numerosas barreras a la hora de desplegar los modelos en producción. Los entornos de producción son ecosistemas complejos, mayoritariamente basados en tecnologías on- premise, donde los cambios son costosos. Es por eso que las empresas tienen serias dificultades para mantenerse al día con las últimas versiones de software, los cambios en la regulación vigente o las nuevas tendencias del mercado. Como consecuencia, el rendimiento del aprendizaje automático está a menudo muy por debajo de las expectativas. Y lo que es más preocupante, esto puede derivar en riesgos para los usuarios, para las propias empresas e incluso para la sociedad en su conjunto, en la medida en que el impacto negativo de dichos riesgos se perpetúe en el tiempo. En este contexto, la adaptación se revela como un elemento necesario e imprescindible para asegurar la sostenibilidad del desarrollo industrial del aprendizaje automático. Este trabajo está dedicado a desarrollar las herramientas teóricas y prácticas necesarias para posibilitar la adaptación de los modelos de aprendizaje automático en entornos de producción. En concreto, nos centramos en concebir mecanismos que permitan reutilizar el conocimiento adquirido por los modelos para entrenar futuras generaciones que estén mejor preparadas para satisfacer las demandas de un entorno altamente cambiante. Introducimos la idea de copiar, como un mecanismo que permite replicar el comportamiento decisorio de un modelo utilizando un segundo que presenta características diferenciales, en escenarios donde el acceso tanto a los datos como al propio modelo está restringido. Es en este contexto donde discutimos las implicaciones teóricas de esta metodología y demostramos como las copias pueden ser entrenadas y evaluadas en la práctica. Bajo el marco de la responsabilidad accionable, exploramos también cómo las copias pueden explotarse como herramienta para la mitigación de riesgos en circunstancias en que el despliegue de una solución basada en el aprendizaje automático pueda tener un impacto negativo sobre las personas o las organizaciones

Dynamics analysis and integrated design of real-time control systems

Real-time control systems are widely deployed in many applications. Theory and practice for the design and deployment of real-time control systems have evolved significantly. From the design perspective, control strategy development has been the focus of the research in the control community. In order to develop good control strategies, process modelling and analysis have been investigated for decades, and stability analysis and model-based control have been heavily studied in the literature. From the implementation perspective, real-time control systems require timeliness and predictable timing behaviour in addition to logical correctness, and a real-time control system may behave very differently with different software implementations of the control strategies on a digital controller, which typically has limited computing resources. Most current research activities on software implementations concentrate on various scheduling methodologies to ensure the schedulability of multiple control tasks in constrained environments. Recently, more and more real-time control systems are implemented over data networks, leading to increasing interest worldwide in the design and implementation of networked control systems (NCS). Major research activities in NCS include control-oriented and scheduling-oriented investigations. In spite of significant progress in the research and development of real-time control systems, major difficulties exist in the state of the art. A key issue is the lack of integrated design for control development and its software implementation. For control design, the model-based control technique, the current focus of control research, does not work when a good process model is not available or is too complicated for control design. For control implementation on digital controllers running multiple tasks, the system schedulability is essential but is not enough; the ultimate objective of satisfactory quality-of-control (QoC) performance has not been addressed directly. For networked control, the majority of the control-oriented investigations are based on two unrealistic assumptions about the network induced delay. The scheduling-oriented research focuses on schedulability and does not directly link to the overall QoC of the system. General solutions with direct QoC consideration from the network perspective to the challenging problems of network delay and packet dropout in NCS have not been found in the literature. This thesis addresses the design and implementation of real-time control systems with regard to dynamics analysis and integrated design. Three related areas have been investigated, namely control development for controllers, control implementation and scheduling on controllers, and real-time control in networked environments. Seven research problems are identified from these areas for investigation in this thesis, and accordingly seven major contributions have been claimed. Timing behaviour, quality of control, and integrated design for real-time control systems are highlighted throughout this thesis. In control design, a model-free control technique, pattern predictive control, is developed for complex reactive distillation processes. Alleviating the requirement of accurate process models, the developed control technique integrates pattern recognition, fuzzy logic, non-linear transformation, and predictive control into a unified framework to solve complex problems. Characterising the QoC indirectly with control latency and jitter, scheduling strategies for multiple control tasks are proposed to minimise the latency and/or jitter. Also, a hierarchical, QoC driven, and event-triggering feedback scheduling architecture is developed with plug-ins of either the earliest-deadline-first or fixed priority scheduling. Linking to the QoC directly, the architecture minimises the use of computing resources without sacrifice of the system QoC. It considers the control requirements, but does not rely on the control design. For real-time NCS, the dynamics of the network delay are analysed first, and the nonuniform distribution and multi-fractal nature of the delay are revealed. These results do not support two fundamental assumptions used in existing NCS literature. Then, considering the control requirements, solutions are provided to the challenging NCS problems from the network perspective. To compensate for the network delay, a real-time queuing protocol is developed to smooth out the time-varying delay and thus to achieve more predictable behaviour of packet transmissions. For control packet dropout, simple yet effective compensators are proposed. Finally, combining the queuing protocol, the packet loss compensation, the configuration of the worst-case communication delay, and the control design, an integrated design framework is developed for real-time NCS. With this framework, the network delay is limited to within a single control period, leading to simplified system analysis and improved QoC

CESE-2019

This book is a collation of articles published in the Special Issue "CESE-2019: Applications of Membranes" in the journal Sustainability. It contains a wide variety of topics such as the removal of trace organic contaminants using combined direct contact membrane distillation–UV photolysis; evaluating the feasibility of forward osmosis in diluting reverse osmosis concentrate; tailoring the effects of titanium dioxide (TiO2) and polyvinyl alcohol (PVA) in the separation and antifouling performance of thin-film composite polyvinylidene fluoride (PVDF) membrane; enhancing the antibacterial properties of PVDF membrane by surface modification using TiO2 and silver nanoparticles; and reviews on membrane fouling in membrane bioreactor (MBR) systems and recent advances in the prediction of fouling in MBRs. The book is suitable for postgraduate students and researchers working in the field of membrane applications for treating aqueous solutions

Advances in Condition Monitoring, Optimization and Control for Complex Industrial Processes

The book documents 25 papers collected from the Special Issue “Advances in Condition Monitoring, Optimization and Control for Complex Industrial Processes”, highlighting recent research trends in complex industrial processes. The book aims to stimulate the research field and be of benefit to readers from both academic institutes and industrial sectors

QSAR-driven screening uncovers and designs novel pyrimidine-4,6-diamine derivatives as potent JAK3 inhibitors

This study presents a robust and integrated methodology that harnesses a range of computational techniques to facilitate the design and prediction of new inhibitors targeting the JAK3/STAT pathway. This methodology encompasses several strategies, including QSAR analysis, pharmacophore modeling, ADMET prediction, covalent docking, molecular dynamics (MD) simulations, and the calculation of binding free energies (MM/GBSA). An efficacious QSAR model was meticulously crafted through the employment of multiple linear regression (MLR). The initial MLR model underwent further refinement employing an artificial neural network (ANN) methodology aimed at minimizing predictive errors. Notably, both MLR and ANN exhibited commendable performance, showcasing R2 values of 0.89 and 0.95, respectively. The model's precision was assessed via leave-one-out cross-validation (CV) yielding a Q2 value of 0.65, supplemented by rigorous Y-randomization. , The pharmacophore model effectively differentiated between active and inactive drugs, identifying potential JAK3 inhibitors, and demonstrated validity with an ROC value of 0.86. The newly discovered and designed inhibitors exhibited high inhibitory potency, ranging from 6 to 8, as accurately predicted by the QSAR models. Comparative analysis with FDA-approved Tofacitinib revealed that the new compounds exhibited promising ADMET properties and strong covalent docking (CovDock) interactions. The stability of the new discovered and designed inhibitors within the JAK3 binding site was confirmed through 500 ns MD simulations, while MM/GBSA calculations supported their binding affinity. Additionally, a retrosynthetic study was conducted to facilitate the synthesis of these potential JAK3/STAT inhibitors. The overall integrated approach demonstrates the feasibility of designing novel JAK3/STAT inhibitors with robust efficacy and excellent ADMET characteristics that surpass Tofacitinib by a significant margin