Computer Aided Chemical Engineering – serie

FOCAPD-19/Proceedings of the 9th International Conference on Foundations of Computer-Aided Process Design, July 14 - 18, 2019, compiles the presentations given at the Ninth International Conference on Foundations of Computer-Aided Process Design, FOCAPD-2019. It highlights the meetings held at this event that brings together researchers, educators and practitioners to identify new challenges and opportunities for process and product design.

Combines presentations from the Ninth International Conference on Foundations of Computer-Aided Process Design, FOCAPD-2019

The 29th European Symposium on Computer Aided Process Engineering, contains the papers presented at the 29th European Symposium of Computer Aided Process Engineering (ESCAPE) event held in Eindhoven, The Netherlands, from June 16-19, 2019. It is a valuable resource for chemical engineers, chemical process engineers, researchers in industry and academia, students, and consultants for chemical industries.

Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion, Volume 45, gives an overview of the different steps involved in the development and application of detailed kinetic mechanisms, mainly relating to pyrolysis and combustion processes. The book is divided into two parts that cover the chemistry and kinetic models and then the numerical and statistical methods. It offers a comprehensive coverage of the theory and tools needed, along with the steps necessary for practical and industrial applications.

Details thermochemical properties and "ab initio" calculations of elementary reaction rates Details kinetic mechanisms of pyrolysis and combustion processes Explains experimental data for improving reaction models and for kinetic mechanisms assessment Describes surrogate fuels and molecular reconstruction of hydrocarbon liquid mixtures Describes pollutant formation in combustion systems Solves and validates the kinetic mechanisms using numerical and statistical methods Outlines optimal design of industrial burners and optimization and dynamic control of pyrolysis furnaces Outlines large eddy simulation of turbulent reacting flows

30th European Symposium on Computer Aided Chemical Engineering, Volume 47 contains the papers presented at the 30th European Symposium of Computer Aided Process Engineering (ESCAPE) event held in Milan, Italy, May 24-27, 2020. It is a valuable resource for chemical engineers, chemical process engineers, researchers in industry and academia, students, and consultants for chemical industries.

14th International Symposium on Process Systems Engineering, Volume 49 brings together the international community of researchers and engineers interested in computing-based methods in process engineering. The conference highlights the contributions of the PSE community towards the sustainability of modern society and is based on the 2021 event held in Tokyo, Japan, July 1-23, 2021. It contains contributions from academia and industry, establishing the core products of PSE, defining the new and changing scope of our results, and covering future challenges. Plenary and keynote lectures discuss real-world challenges (globalization, energy, environment and health) and contribute to discussions on the widening scope of PSE versus the consolidation of the core topics of PSE.

The 31st European Symposium on Computer Aided Process Engineering: ESCAPE-31, Volume 50 contains the papers presented at the 31st European Symposium of Computer Aided Process Engineering (ESCAPE) event held in Istanbul, Turkey. It is a valuable resource for chemical engineers, chemical process engineers, researchers in industry and academia, students and consultants in the chemical industries.

32nd European Symposium on Computer Aided Process Engineering: ESCAPE-32 contains the papers presented at the 32nd European Symposium of Computer Aided Process Engineering (ESCAPE) event held in Toulouse, France. It is a valuable resource for chemical engineers, chemical process engineers, researchers in industry and academia, students and consultants for chemical industries who work in process development and design.

33rd European Symposium on Computer Aided Process Engineering: ESCAPE-33, Volume 52 contains the papers presented at the 33rd European Symposium of Computer-Aided Process Engineering (ESCAPE) event held in Athens, Greece. It is a valuable resource for chemical engineers, chemical process engineers, researchers in industry and academia, students and consultants in the chemical industries.

The 34th European Symposium on Computer Aided Process Engineering, 15th International Symposium on Process Systems Engineering: ESCAPE-34/PSE2024, Volume 53 provides the latest information to come out of the International Symposium on Process Systems Engineering joint event. It is a valuable resource for chemical engineers, chemical process engineers, researchers in industry and academia, students, and consultants for chemical industries.

The idea of editing a book on modern software architectures and tools for CAPE (Computer Aided Process Engineering) came about when the editors of this volume realized that existing titles relating to CAPE did not include references to the design and development of CAPE software. Scientific software is needed to solve CAPE related problems by industry/academia for research and development, for education and training and much more. There are increasing demands for CAPE software to be versatile, flexible, efficient, and reliable. This means that the role of software architecture is also gaining increasing importance. Software architecture needs to reconcile the objectives of the software; the framework defined by the CAPE methods; the computational algorithms; and the user needs and tools (other software) that help to develop the CAPE software. The object of this book is to bring to the reader, the software side of the story with respect to computer aided process engineering.

This book contains 182 papers presented at the 12th Symposium of Computer Aided Process Engineering (ESCAPE-12), held in The Hague, The Netherlands, May 26-29, 2002.

The objective of ESCAPE-12 is to highlight advances made in the development and use of computing methodologies and information technology in the area of Computer Aided Process Engineering and Process Systems Engineering.

The Symposium addressed six themes: (1) Integrated Product&Process Design; (2) Process Synthesis & Plant Design; (3) Process Dynamics & Control; (4) Manufacturing & Process Operations; (5) Computational Technologies; (6) Sustainable CAPE Education and Careers for Chemical Engineers. These themes cover the traditional core activities of CAPE, and also some wider conceptual perspectives, such as the increasing interplay between product and process design arising from the often complex internal structures of modern products; the integration of production chains creating the network structure of the process industry and optimization over life span dimensions, taking sustainability as the ultimate driver.

Properties of chemical compounds and their mixtures are needed in almost every aspect of process and product design. When the use of experimental data is not possible, one of the most widely used options in the use of property estimation models. Computer Aided Property Estimation for Process and Product Design provides a presentation of the most suitable property estimation models available today as well as guidelines on how to select an appropriate model. Problems that users are faced with, such as: which models to use and what their accuracy is, are addressed using a systematical approach to property estimation. The volume includes contributions from leading experts from academia and industry. A wide spectrum of properties and phase equilibria types is covered, making it indispensable for research, development and educational purposes.* This book presents the latest developments in computational modelling for thermodynamic property estimation.* It combines theory with practice and includes illustrative examples of software applications. * The questions users of property models are faced with are addressed comprehensively.

CAMD or Computer Aided Molecular Design refers to the design of molecules with desirable properties. That is, through CAMD, one determines molecules that match a specified set of (target) properties. CAMD as a technique has a very large potential as in principle, all kinds of chemical, bio-chemical and material products can be designed through this technique.This book mainly deals with macroscopic properties and therefore does not cover molecular design of large, complex chemicals such as drugs. While books have been written on computer aided molecular design relating to drugs and large complex chemicals, a book on systematic formulation of CAMD problems and solutions, with emphasis on theory and practice, which helps one to learn, understand and apply the technique is currently unavailable.�This title brings together the theoretical aspects related to Computer Aided Molecular Design, the different techniques that have been developed and the different applications that have been reported. �Contributing authors are among the leading researchers and users of CAMD�First book available giving a systematic formulation of CAMD problems and solutions

Detailed mathematical models are increasingly being used by companies to gain competitive advantage through such applications as model-based process design, control and optimization. Thus, building various types of high quality models for processing systems has become a key activity in Process Engineering. This activity involves the use of several methods and techniques including model solution techniques, nonlinear systems identification, model verification and validation, and optimal design of experiments just to name a few. In turn, several issues and open-ended problems arise within these methods, including, for instance, use of higher-order information in establishing parameter estimates, establishing metrics for model credibility, and extending experiment design to the dynamic situation.

The material covered in this book is aimed at allowing easier development and full use of detailed and high fidelity models. Potential applications of these techniques in all engineering disciplines are abundant, including applications in chemical kinetics and reaction mechanism elucidation, polymer reaction engineering, and physical properties estimation. On the academic side, the book will serve to generate research ideas.

Contains wide coverage of statistical methods applied to process modelling Serves as a recent compilation of dynamic model building tools Presents several examples of applying advanced statistical and modelling methods to real process systems problems

Traditionally, process design and control system design are performed sequentially. It is only recently displayed that a simultaneous approach to the design and control leads to significant economic benefits and improved dynamic performance during plant operation.

Extensive research in issues such as 'interactions of design and control', 'analysis and design of plant wide control systems', 'integrated methods for design and control' has resulted in impressive advances and significant new technologies that have enriched the variety of instruments available for the design engineer in her endeavour to design and operate new processes. The field of integrated process design and control has reached a maturity level that mingles the best from process knowledge and understanding and control theory on one side, with the best from numerical analysis and optimisation on the other. Direct implementation of integrated methods should soon become the mainstream design procedure.

Within this context 'The Integration of Process Design and Control', bringing together the developments in a variety of topics related to the integrated design and control, will be a real asset for design engineers, practitioners and researchers. Although the individual chapters reach a depth of analysis close to the frontier of current research status, the structure of the book and the autonomous nature of the chapters make the book suitable for a newcomer in the area.

The book comprises four distinct parts: Part A: Process characterization and controllability analysisPart B: Integrated process design and control ⊣ MethodsPart C: Plant wide interactions of design and controlPart D: Integrated process design and control ⊣ Extensions

By the end of the book, the reader will have developed a commanding comprehension of the main aspects of integrated design and control, the ability to critically assess the key characteristics and elements related to the interactions between design and control and the capacity to implement the new technology in practice.* This book brings together the latest developments in a variety of topics related to integrated design and control.* It is a valuable asset for design engineers, practitioners and researchers.* The structure of the book and the nature of its chapters also make it suitable for a newcomer to the field.

Modelling in polymer materials science has experienced a dramatic growth in the last two decades. Advances in modeling methodologies together with rapid growth in computational power have made it possible to address increasingly complex questions both of a fundamental and of a more applied nature.Multiscale Modelling of Polymer Properties assembles research done on modeling of polymeric materials from a hierarchical point of view, in which several methods are combined in a multilevel approach to complex polymeric materials. Contributions from academic and industrial experts are organized in two parts: the first one addresses the methodological aspects while the second one focuses on specific applications. The book aims at comprehensively assessing the current state of the field, including the strengths and shortcomings of available modelling techniques, and at identifying future needs and trends.* Several levels of approximation to the field of polymer modelling; ranging from first-principles to purely macroscopic * Contributions from both academic and industrial experts with varying fields of expertise* Assesses current state of this emerging and rapidly growing field

Chemical Product Design: Towards a Perspective through Case Studies provides a framework for chemical product design problems which are clearly defined together with different solution approaches. This book covers the latest methods and tools currently available in the field and discusses future challenges that the chemical industry is faced with. It focuses on important issues of chemical product design and provides a good overview on industrial chemical product design problems through case studies supplied by leading experts. The editors of Chemical Product Design teach chemical product design at graduate level courses and also serve as consultants for various chemical companies. They have also developed experimental techniques for chemical product design as well as computer-aided design methods and tools. Highlights important issues of chemical product design through case studies Case studies supplied by leading experts in chemical product design Provides a complete framework for chemical product design

This comprehensive work shows how to design and develop innovative, optimal and sustainable chemical processes by applying the principles of process systems engineering, leading to integrated sustainable processes with 'green' attributes. Generic systematic methods are employed, supported by intensive use of computer simulation as a powerful tool for mastering the complexity of physical models.

New to the second edition are chapters on product design and batch processes with applications in specialty chemicals, process intensification methods for designing compact equipment with high energetic efficiency, plantwide control for managing the key factors affecting the plant dynamics and operation, health, safety and environment issues, as well as sustainability analysis for achieving high environmental performance. All chapters are completely rewritten or have been revised.

This new edition is suitable as teaching material for Chemical Process and Product Design courses for graduate MSc students, being compatible with academic requirements world-wide. The inclusion of the newest design methods will be of great value to professional chemical engineers.

Systematic approach to developing innovative and sustainable chemical processes Presents generic principles of process simulation for analysis, creation and assessment Emphasis on sustainable development for the future of process industries

Computer-aided process engineering (CAPE) plays a key design and operations role in the process industries, from the molecular scale through managing complex manufacturing sites. The research interests cover a wide range of interdisciplinary problems related to the current needs of society and industry. ESCAPE 23 brings together researchers and practitioners of computer-aided process engineering interested in modeling, simulation and optimization, synthesis and design, automation and control, and education. The proceedings present and evaluate emerging as well as established research methods and concepts, as well as industrial case studies. Contributions from the international community using computer-based methods in process engineering Reviews the latest developments in process systems engineering Emphasis on industrial and societal challenges

25th European Symposium on Computer-Aided Process Engineering contains the papers presented at the 12th Process Systems Engineering (PSE) and 25th European Society of Computer Aided Process Engineering (ESCAPE) Joint Event held in Copenhagen, Denmark, 31 May - 4 June 2015. The purpose of these series is to bring together the international community of researchers and engineers who are interested in computing-based methods in process engineering. This conference highlights the contributions of the PSE/CAPE community towards the sustainability of modern society. Contributors from academia and industry establish the core products of PSE/CAPE, define the new and changing scope of our results, and future challenges. Plenary and keynote lectures discuss real-world challenges (globalization, energy, environment, and health) and contribute to discussions on the widening scope of PSE/CAPE versus the consolidation of the core topics of PSE/CAPE.

This volume collects together the presentations at the Eighth International Conference on Foundations of Computer-Aided Process Design, FOCAPD-2014, an event that brings together researchers, educators, and practitioners to identify new challenges and opportunities for process and product design.

The chemical industry is currently entering a new phase of rapid evolution. The availability of low-cost feedstocks from natural gas is causing renewed investment in basic chemicals in the OECD, while societal pressures for sustainability and energy security continue to be key drivers in technology development and product selection. This dynamic environment creates opportunities to launch new products and processes and to demonstrate new methodologies for innovation, synthesis and design. FOCAPD-2014 fosters constructive interaction among thought leaders from academia, industry, and government and provides a showcase for the latest research in product and process design.

Focuses exclusively on the fundamentals and applications of computer-aided design for the process industries. Provides a fully archival and indexed record of the FOCAPD14 conference Aligns the FOCAPD series with the ESCAPE and PSE series

The 24th European Symposium on Computer Aided Process Engineering creates an international forum where scientific and industrial contributions of computer-aided techniques are presented with applications in process modeling and simulation, process synthesis and design, operation, and process optimization.The organizers have broadened the boundaries of Process Systems Engineering by inviting contributions at different scales of modeling and demonstrating vertical and horizontal integration. Contributions range from applications at the molecular level to the strategic level of the supply chain and sustainable development. They cover major classical themes, at the same time exploring a new range of applications that address the production of renewable forms of energy, environmental footprints and sustainable use of resources and water.

Sustainability of Products, Processes and Supply Chains: Theory and Applications presents the recent theoretical developments and applications on the interface between sustainability and process systems engineering. It offers a platform for cutting-edge, holistic analyses of key challenges associated with computer-aided tools for incorporating sustainability principles and approaches into the design and operations of multi-scale process systems, ranging from molecular and products systems, to energy and chemical processes, and supply chains.

Presents recent theoretical developments and applications on the interface between sustainability engineering and process engineering Offers cutting-edge, holistic analyses of key challenges associated with computer-aided tools for incorporating sustainability principles and approaches into the design and operations of multi-scale process systems Brings together the perspectives of leading researchers to stimulate innovative thinking in terms of sustainability

Process Systems Engineering for Pharmaceutical Manufacturing: From Product Design to Enterprise-Wide Decisions, Volume 41, covers the following process systems engineering methods and tools for the modernization of the pharmaceutical industry: computer-aided pharmaceutical product design and pharmaceutical production processes design/synthesis; modeling and simulation of the pharmaceutical processing unit operation, integrated flowsheets and applications for design, analysis, risk assessment, sensitivity analysis, optimization, design space identification and control system design; optimal operation, control and monitoring of pharmaceutical production processes; enterprise-wide optimization and supply chain management for pharmaceutical manufacturing processes.

Currently, pharmaceutical companies are going through a paradigm shift, from traditional manufacturing mode to modernized mode, built on cutting edge technology and computer-aided methods and tools. Such shifts can benefit tremendously from the application of methods and tools of process systems engineering.

Introduces Process System Engineering (PSE) methods and tools for discovering, developing and deploying greener, safer, cost-effective and efficient pharmaceutical production processes Includes a wide spectrum of case studies where different PSE tools and methods are used to improve various pharmaceutical production processes with distinct final products Examines the future benefits and challenges for applying PSE methods and tools to pharmaceutical manufacturing

Quantitative Systems Pharmacology: Models and Model-Based Systems with Applications, Volume 42, provides a quantitative approach to problem-solving that is targeted to engineers. The book gathers the contributions of doctors, pharmacists, biologists, and chemists who give key information on the elements needed to model a complex machine like the human body. It presents information on diagnoses, administration and release of therapeutics, distribution metabolism and excretion of drugs, compartmental pharmacokinetics, physiologically-based pharmacokinetics, pharmacodynamics, identifiability of models, numerical methods for models identification, design of experiments, in vitro and in vivo models, and more.

As the pharma community is progressively acknowledging that a quantitative and systematic approach to drug administration, release, pharmacokinetics and pharmacodynamics is highly recommended to understand the mechanisms and effects of drugs, this book is a timely resource.

Outlines a model-based approach (based on Process Systems Engineering-OSE and Computer Aided Process Engineering-CAPE) in quantitative pharmacology Explains how therapeutics work in the human body and how anatomy and physiology influences drug efficacy Discusses how drugs are driven to specific targets using nanoparticles Offers insight into how in vitro and in vivo experiments help understand the drug mechanism of action and optimize their performance Includes case studies showing the positive outcome of these methods in personalized therapies, therapeutic drug monitoring, clinical trials analysis and drug formulation

28th European Symposium on Computer Aided Process Engineering, Volume 43 contains the papers presented at the 28th European Society of Computer-Aided Process Engineering (ESCAPE) event held in Graz, Austria June 10-13 , 2018. It is a valuable resource for chemical engineers, chemical process engineers, researchers in industry and academia, students, and consultants for chemical industries.

Process Systems Engineering brings together the international community of researchers and engineers interested in computing-based methods in process engineering. This conference highlights the contributions of the PSE community towards the sustainability of modern society and is based on the 13th International Symposium on Process Systems Engineering PSE 2018 event held San Diego, CA, July 1-5 2018. The book contains contributions from academia and industry, establishing the core products of PSE, defining the new and changing scope of our results, and future challenges.Plenary and keynote lectures discuss real-world challenges (globalization, energy, environment and health) and contribute to discussions on the widening scope of PSE versus the consolidation of the core topics of PSE.