Web-Based Object-Oriented Modelling Environment for the Hierarchical Design and Simulation of Chemical Processes

Harvey Arellano-Garcia, Walter Martini, Stefan Kuntsche, and GŁnter Wozny. Department of Process Dynamics and Operation, Berlin Institute of Technology, Str. des 17. Juni 135, 10623 Berlin, Berlin, Germany

An advanced generation of modeling support systems for efficient interdisciplinary research as well as multi-scale modeling and simulation is being developed based on the tool MOSAIC. This work is concerned with the ongoing development of a modeling environment for large and modular equation systems. The basic concept is modularity and interconnectivity of equations and equation systems in different levels. The modeling environment shall be controlled by standard internet browsers to avoid the necessity of installing additional software on local computers. While there are many commercial and well established simulation and modeling tools for chemical engineering on the market, the tool developed in this work follows clear didactic guidelines about how to work with mathematical models of processes in chemical engineering. The project is thus aimed to provide both a learning tool for chemical engineer students and to help better understand modeling. The tool will encourage working in groups via internet and it will address certain cooperation problems such as documentation, model library organization and reusability of both models and supplementary knowledge.

The modeling in the tool developed is based on the indication of equation systems as it is known from tools such as gPROMS. The equations and their respective comments will be kept in a formal specification sheet using MathML and other web standards. This enables the implementation and presentation of the models in a form known from books, papers and handwritten mathematic formulations. Thus, the students or researchers can focus on the meaning of the model equations without having to work hard on the numeric part of the problem. Since complicated computer code is avoided, the communication between co-workers is made easier. While this principle is already known from tools like Mathcad, the software developed in this work will have the additional characteristic of allowing models and parts of models to be reused, exchanged and interconnected. This modularity is aimed to facilitate working in groups on complex projects where specialization and exchange of information are important.

Currently, the main focus lays on different process alternatives for oxidative coupling of methane, which is being investigated in a cooperation project within the framework of unicat (www.unicat.tu-berlin.de). Here, the evolution of catalytic properties at different levels of complexity is studied by comparing catalytic model systems.

This work has been developed within the Excellence Initiative UniCat (www.unicat.tu-berlin.de)

started by the German Federal and State Governments