Introduction The chemical engineer today cannot be expected to deliver any new or improved project without using some kind of simulation tool The number of such tools increases regularly, with an ever improved user interface, so that it becomes a true pleasure to predict the behaviour of a process In order to truly understand and interpret the numerical results that are thus generated, it is important to have a view of the way the Simulator is constructed 1 It contains numerical packages as well as models that translate into mathematical quations what is believed to be the physical behaviour of a unit operation 2 For that purpose, thermophysical property calculation methods must be available These calculation methods generally also come with a database that contains model parameters Because of the importance of these properties, and the difficulty in obtaining sufficiently accurate results, a large number of options are available to the user so that he can custom design his property package The property packages available within commercial simulators generally contain many equations that can be found in well known thermodynamics handbooks 3 5 Today, using CAPE OPEN interfaces, it is possible to use external property packages within these simulators 6 , thus making it possible to rapidly take advantage of the numerous developments produced using the results of work by the thermodynamic research groups Yet, simultaneously, this wealth of possibilities may puzzle the practicing engineer who must make a final choice in order to go ahead with his process simulation Some authors have discussed this problem in or less depth 7, 8 , but considering the importance of the challenge, it seemed to us important to write this book in order to help him or her in this choice In order to select the most appropriate thermodynamic method, it is important to analyse the problem correctly and understand how a thermodynamic model is constructed This will enable the engineer to identify precisely what choices are to be made, and how these choices do or do not affect the final result That is the path proposed to readers throughout the book to help them determining the most accurate method to solve a given thermodynamic problem The selection of the most adequate thermodynamic model in a process simulation is an issue that most process engineer has to face sooner or later This book, conceived as a practical guide, aims at providing adequate answers by analysing the questions to be looked at The analysis first chapter yields three keys that are further discussed in three different chapters 1 A good understanding of the properties required in the process, and their method of calculation is the first key The second chapter provides to that end in a synthetic manner the most important equations that are derived from the fundamental principles of thermodynamics 2 An adequate description of the mixture, which is a combination of models and parameters, is the second key The third chapter makes the link between components and models, both from a numerical parameterisation and physical molecular interactions point of view Finally, 3 a correct view of the phase behaviour and trends in regard of the process conditions is the third key The fourth chapter illustrates the phase behaviour and makes model recommendations for the most significant industrial systems A decision tree is provided at the end of this chapter In the last chapter, the key questions are reviewed for a number of typical processes This book is intended for process engineers, who are not specialists of thermodynamics but are confronted with this kind of problems and need a reference book, as well as process engineering students who will find an original approach to thermodynamics, complementary of traditional lectures Contents 1 Introduction Identify the right physics in process simulation What is a thermodynamic method Criteria for problem analysis Conclusions 2 From fundamentals to properties Properties, states and phases Property computation 3 From components to models Pure components properties and parameters Mixtures properties and parameters Data regression Models for the mixture properties What are the key components concentration range 4 From phases to method models selection Single phase properties Phase equilibrium behaviour of industrially significant mixtures Conclusion how to choose a model 5 Case Studies Problem solving procedure Review of major process problems Index Steam Tables Online Calculate online thermodynamic and transport properties of water and steam, calculator is based on IAPWS and IAPWS IF Includes interactive Mollier diagrams in E AIM Home Page E AIM site provides thermodynamic modelling tools, and thermodynamic data, for the calculation of phase equilibrium and activity coefficients in th International Conference on Compressors and their th International Conference on Compressors and their Systems Book st Edition th March Developing Scale Inhibitor Dosage Models French Developing Scale Inhibitor Dosage Models Robert J Ferguson French Creek Software, Inc Kimberton and Hares Hill Road, Box Select the Right Hydrocarbon Molecular Weight Stratus EngineeringStratus Engineering Introduction Computer models of systems processing wide boiling range hydrocarbon streams typically employ pseudocomponent representations of distillation fractions Exergy Wikipedia In thermodynamics, the exergy in older usage, available work and or availability of a system is the maximum useful work possible during a process that brings the system into equilibrium with a heat reservoir Basic of Space Flight Atmospheric Models Rocket Standard and reference atmospheric models where is the density of the gas kg m , M is the mean molecular weight kg kmol , N is the total number density m , N A is the Avagadro constant kmol , and k is the Boltzmann constant J K Aspentech s Hysys Fluid Package Thermodynamics Notes Aspentech s Hysys is a process simulation tool You always have to pick a fluid package when you use the program a thermodynamic method it will use to calculate properties, especially vapour liquid equilibria ADME DMPK service PBPK pharmacokinetic prediction ADME DMPK screening services include Cytochrome P inhibition and induction, hERG, microsomal stability, Caco and MDCK Predictive technologies Probabilities Without Models Slate Star Codex Epistemic status Not original to me Also, I might be getting it wrong A lot of responses to my Friday post on overconfidence centered around this idea that we shouldn t, we can t, use probability at all in the absence of a well defined model The best we can do is say that we don t know NIST Chemistry WebBook Models and Tools Jump to top of page Thermophysical Properties of Fluid Systems High accuracy data for a select group of fluids Group Additivity Based Estimates Estimates of gas phase thermodynamic properties based on a submitted structure Gas Properties Gas Heat Thermodynamics PhET Pump gas molecules to a box and see what happens as you change the volume, add or remove heat, change gravity, and Measure the temperature and pressure, and discover how the properties of the gas vary in relation to each other System Wikipedia A system is a regularly interacting or interdependent group of items forming an integrated whole Every system is delineated by its spatial and temporal boundaries, surrounded and influenced by its environment, described by its structure and A critical review of high entropy alloys and related concepts High entropy alloys HEAs are barely years old The field has stimulated new ideas and has inspired the exploration of the vast composition space offered by multi principal element alloys MPEAs E AIM Home Page E AIM site provides thermodynamic modelling tools, and thermodynamic data, for the calculation of phase equilibrium and activity coefficients in th International Conference on Compressors and their th International Conference on Compressors and their Systems Book st Edition th March Developing Scale Inhibitor Dosage Models French Developing Scale Inhibitor Dosage Models Robert J Ferguson French Creek Software, Inc Kimberton and Hares Hill Road, Box Select the Right Hydrocarbon Molecular Weight Stratus EngineeringStratus Engineering Introduction Computer models of systems processing wide boiling range hydrocarbon streams typically employ pseudocomponent representations of distillation fractions Exergy Wikipedia In thermodynamics, the exergy in older usage, available work and or availability of a system is the maximum useful work possible during a process that brings the system into equilibrium with a heat reservoir Basic of Space Flight Atmospheric Models Rocket Standard and reference atmospheric models where is the density of the gas kg m , M is the mean molecular weight kg kmol , N is the total number density m , N A is the Avagadro constant kmol , and k is the Boltzmann constant J K Aspentech s Hysys Fluid Package Thermodynamics Notes Aspentech s Hysys is a process simulation tool You always have to pick a fluid package when you use the program a thermodynamic method it will use to calculate properties, especially vapour liquid equilibria ADME DMPK service PBPK pharmacokinetic prediction ADME DMPK screening services include Cytochrome P inhibition and induction, hERG, microsomal stability, Caco and MDCK Predictive technologies Probabilities Without Models Slate Star Codex Epistemic status Not original to me Also, I might be getting it wrong A lot of responses to my Friday post on overconfidence centered around this idea that we shouldn t, we can t, use probability at all in the absence of a well defined model The best we can do is say that we don t know NIST Chemistry WebBook Models and Tools Jump to top of page Thermophysical Properties of Fluid Systems High accuracy data for a select group of fluids Group Additivity Based Estimates Estimates of gas phase thermodynamic properties based on a submitted structure Gas Properties Gas Heat Thermodynamics PhET Pump gas molecules to a box and see what happens as you change the volume, add or remove heat, change gravity, and Measure the temperature and pressure, and discover how the properties of the gas vary in relation to each other System Wikipedia A system is a regularly interacting or interdependent group of items forming an integrated whole Every system is delineated by its spatial and temporal boundaries, surrounded and influenced by its environment, described by its structure and A critical review of high entropy alloys and related concepts High entropy alloys HEAs are barely years old The field has stimulated new ideas and has inspired the exploration of the vast composition space offered by multi principal element alloys MPEAs Department of Mechanical and Aerospace Engineering The Department of Mechanical and Aerospace Engineering of the Case School of Engineering offers programs leading to bachelors, masters, 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