Chemical Reactions in Complex Mixtures: The Mobil Workshop

ISBN-13: 9781468465327 / Angielski / Miękka / 2012 / 330 str.

Ajit M. Sapre; Ajit M. Sapre

Opis

In recent years there has been a convergence of trends in chemical reaction engineering and chemistry which have set the stage for significant advances in kinetic and thermodynamic modeling of processes. New analytical chem- istry methods, new mathematical methods, and new computational tools facilitate a more fundamental approach and a deeper understanding of chemical reactions in complex mixtures with very large numbers of com- pounds, such as petroleum fractions. This fortunate state of affairs has stimulated important new work both in academia and industrial research labs. The purpose of the workshop that led to this book was to bring together researchers at the forefront ofthis field to review the state of the art, stimulate communication and cooperation between industry and academia, and develop a cohesive picture of research trends and future directions. The chapters of the book have been organized into four main areas: - Continuous mixtures, where the very large numbers of discrete com- pounds present are regarded as making up a continuum, - Structure-activity relationships, where the nature and rates of the reac- tions that a particular molecule undergoes are correlated with its chemical structure, thus allowing the kinetics of very large numbers of compounds to be described by a few parameters, - Kinetic analysis, where mathematical techniques are applied to analyze the behavior of kinetic networks, and - Thermodynamics, emphasizing the practical and computational aspects of chemical equilibrium in complex mixtures.

Spis treści

1 Continuous Mixtures.- 1 Chemical Reaction Engineering of Multicomponent Mixtures: Open Problems.- 2 Multiple Indices, Simple Lumps, and Duplicitous Kinetics.- 3 Continuous Mixtures in Fluid Catalytic Cracking and Extensions.- 4 Lumping or Pseudocomponent Identification in Phase Equilibrium Calculations.- 2 Structure-Activity Relationships.- 5 Fundamental Kinetic Modeling of Complex Processes.- 6 Structural Models of Catalytic Cracking Chemistry: A Case Study of a Group Contribution Approach to Lumped Kinetic Modeling.- 7 Monte Carlo Modeling of Complex Reaction Systems: An Asphaltene Example.- 8 Olefin Oligomerization Kinetics over ZSM-5.- 3 Kinetic Analysis.- 9 Some Current Issues in Kinetic Lumping of Discrete Mixtures.- 10 Applications of Chemical Reaction Network Theory in Heterogeneous Catalysis.- 11 Development of Chemical Reaction Models.- 12 Kinetic Modeling at Mobil: An Historical Perspective.- 4 Thermodynamics.- 13 Uses and Needs of Thermodynamics in the Oil Industry.- 14 Chemical Equilibrium in Complex Organic Systems with Various Choices of Independent Variables.- 15 Chemical and Phase Equilibrium Calculations in Complex Mixtures.- Appendix: Panel Discussion.