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The selection of the most adequate thermodynamic model in aprocess simulation is an issue that most process engineer has toface sooner or later.This book, conceived as a practical guide, aims at providing adequateanswers by analysing the questions to be looked at. The analysis(first chapter) yields three keys that are further discussed in threedifferent chapters. (1) A good understanding of the propertiesrequired in the process, and their method of calculation is the firstkey. The second chapter provides to that end in a synthetic mannerthe most important equations that are derived from the fundamentalprinciples of thermodynamics. (2) An adequate description of themixture, which is a combination of models and parameters, is thesecond key. The third chapter makes the link between componentsand models, both from a numerical (parameterisation) and physical(molecular interactions) point of view. Finally, (3) a correct view ofthe phase behaviour and trends in regard of the process conditions isthe third key. The fourth chapter illustrates the phase behaviour andmakes model recommendations for the most significant industrialsystems. A decision tree is provided at the end of this chapter. In thelast chapter, the key questions are reviewed for a number of typicalprocesses.This book is intended for process engineers, who are not specialistsof thermodynamics but are confronted with this kind of problems andneed a reference book, as well as process engineering students whowill find an original approach to thermodynamics, complementary oftraditional lectures
Molecular simulation is an emerging technology for determiningthe properties of many systems that are of interest to the oil andgas industry, and more generally to the chemical industry. Based ona universally accepted theoretical background, molecular simulationaccounts for the precise structure of molecules in evaluating theirinteractions.Taking advantage of the availability of powerful computers at moderatecost, molecular simulation is now providing reliable predictionsin many cases where classical methods (such as equations of stateor group contribution methods) have limited prediction capabilities.This is particularly useful for designing processes involving toxiccomponents, extreme pressure conditions, or adsorption selectivityin microporous adsorbents. Molecular simulation moreover providesa detailed understanding of system behaviour.As illustrated by their award from the American Institute of ChemicalEngineers for the best overall performance at the Fluid SimulationChallenge 2004, the authors are recognized experts in Monte Carlosimulation techniques, which they use to address equilibrium properties.This book presents these techniques in sufficient detail for readersto understand how simulation works, and describes many applicationsfor industrially relevant problems. The book is primarily dedicated tochemical engineers who are not yet conversant with molecular simulationtechniques. In addition, specialists in molecular simulation will beinterested in the large scope of applications presented (including fluidproperties, fluid phase equilibria, adsorption in zeolites, etc.).
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