Developing Generalized Reactor Modules for a Process Simulator

Article Abstract:

Reactors, essential in chemical process simulation, are complex equipment characterized by simultaneous heat, mass and momentum transfer, and by chemical reactions. Traditionally, reactors have been modeled on an individual basis determined by the reactor type and the application. A process simulator, however, requires complete reactor capabilities; the classical approach leads to a bewildering array of special reactor unit modules both expensive to develop and to maintain. Consequently, the authors have developed the concept of generalized reactor modules; this paper presents the concept and a methodology for implementing it. Conceptually, reactor simulation is divided into six parts: equipment, stoichiometry, kinetics, data, mathematical software and executive rountine. The conservation and equilibrium relationship are built onto the equipment modules; system stoichiomety and rection kinetics are user defined; kinetic parameter data are either input by the user or can be read from a user-specified kinetic data file; quality mathematical software from commerically available packages is used to solve the model equations; and the executive routine puts all these pieces together, manages the calculations scheme, and outputs the desired results. Carberry (superscript 1) and Levenspiel (superscript 2) discuss models for various reactor types as well as the reaction kinetics needed in these models; they also address the important issue of how these idealized models can be used to simulate real reactors. This appproach has been applied in developing several reactor modules for a process simulator. These include steady state CSTR, plug flow, and dispersion reactors and a transient tubular dispersion reactor with continuous catalyst deactivation. Research and process engineers use these modules to simulate reactors with arbitrary stoichiometry, kinetics and kinetic data. An important feature of all these modules is that quality, commercially available software was used wherever possible. This allowed more time to be devoted to model formulation and user support and to quickly develop very sophisticated modules which are easily maintained.

Software engineering, Systems analysis, Computer aided design, Mathematical software, Statistical software, Chemical engineering, System Design, Models, Statistical/Mathematical Software, Computer-Aided Design, Methods

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Functionality and implementation of a knowledge-based flowsheet-oriented user interface for the dynamic process simulator DIVA

Article Abstract:

A knowledge-based simulation model editor for the dynamic process simulator DIVA allows flowsheet generation guided by object-oriented, hierarchically structured knowledge about process-units, and by rules ensuring the consistency of parameters and connections between process-units. A physical property interface helps the user to choose from various calculation methods offered by the simulator's library. Parameters for the substances at hand are retrieved from inhouse and commercially available physical property databases. The tight integration of facilities for experiment control and flowsheet animation will be the basis for future studies in knowledge-based process optimization and process control. (Reprinted by permission of the publisher.)

Knowledge-based systems, Technical, User Interface, User interfaces (Computers), Dynamic Systems, Simulation Languages, Knowledge-Based System, Object-Oriented Data Bases

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