Process design numerical computational methods

David A. Dixon is a Battelle fellow in the Fundamental Science Directorate at the Pacific Northwest National Laboratory (PNNL), where he previously served as associate director for theory, modeling, and simulation at the William R. Wiley Environmental Molecular Sciences Laboratory. His main research interest is the use of numerical simulation to solve complex chemical problems with a primary focus on the quantitative prediction of molecular behavior. He uses numerical simulation methods to obtain quantitative results for molecular systems of interest to experimental chemists and engineers with a specific focus on the design of new materials and production processes. Before moving to PNNL, he was research fellow and research leader in computational chemistry at DuPont Central Research and Development (1983-1995) and a member of the Chemistry Department at the University of Minnesota, Minneapolis (1977-1983). He earned his B.S. in chemistry from the California Institute of Technology and his Ph.D. in physical chemistry from Harvard University, where he served as a junior fellow of the Society of Fellows, Harvard University. He is a fellow of the American Association for the Advancement of Science, and a fellow of the American Physical Society. He is a recipient of the 1989 Leo Hendrik Baekeland Award presented by the American Chemical Society, the Federal Laboratory Consortium Technology Transfer Award (2000), and the 2003 American Chemical Society Award for Creative Work in Fluorine Chemistry. 

While graphical methods have been used in the illustrations above, that is not what would be done in more careful design, and especially in the design of a chemical process using modem computer simulation software. The procedure would be to use one of the activity coefficient models described in Chapter 9, frequently the NRTL, UNI-QUAC, or van Laar model, with parameters adjusted to fit the available liquid-liquid equilibrium data, and solve the equilibrium equations, Eqs. 11.2-2, numerically. This leads to more accurate results than reading numbers from triangular diagrams, as was done in the illustrations here. 

This book aims is to treat the most important conceptual aspects of Process Design and Simulation in a unified frame of principles, techniques and tools. Accordingly, the material is organised in five sections. Process Simulation, Thermodynamic Methods, Process Synthesis, Process Integration, Design Project, and covered in 17 Chapters. Numerous examples illustrate both theoretical concepts and design issues. The work refers also to the newest scientific developments in the field of Computer Aided Process Engineering. 

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