Thesis for the Degree of Master of Science


Year 2000
Rodrigo Grau

Mass Balance Algorithms for Reacting Systems and Strategies for Computer Simulation

The aim of this thesis was to design, implement, test and evaluate new calculation methods for handling steady-state mass balances for reacting systems. The implementation was effectuated in a novel process simulator developed at the Laboratory of Process Control and Automation.

In the first part of the study the main commercial process simulators are reviewed, and a complete description of two process simulators is given. These are used as estimation tools in the experimental part of the study. The developed simulator is based on the sequential modular strategy, and the generic structure of the approach is presented. The literature study focuses on the fractional conversion strategy and on the key components method, which are approaches normally used for solving mass balances involving multiple chemical reactions. The implementation of these strategies in the reactor unit is described in the experimental part of the study.

The performance of the key components method is improved by using quadratic programming optimization. The simulator is tested and evaluated at the end of the experimental part. Three case studies are performed. In the acetaldehyde case study, the performance of the conversion methods and key components method is analyzed. The nitric and phosphoric acid production flowsheets are used to evaluate the precision and quality of the developed simulator when working with large flowsheets

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