Description

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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