Marina Fedorova

Computer-aided modelling template: Concept and application

Abstract Modelling is an important enabling technology in modern chemical engineering applications. A template-based approach is presented in this work to facilitate the construction and documentation of the models and enable their maintenance for reuse in a wider application range. Based on a model decomposition technique which identifies generic steps and workflow involved, the computer-aided template concept has been developed. This concept is implemented as a software tool, which provides a user-friendly interface for following the workflow steps and guidance through the steps providing additional information and comments on model construction, storage and future use/reuse. The application of the tool is highlighted with a multi-scale modelling case study involving a catalytic membrane fixed bed reactor and a two-phase system for oxidation of unsaturated acid with hydrogen peroxide. Both case studies reflect different aspects of template creation and use with respect to model development.

Computer-aided modeling framework – a generic modeling template for catalytic membrane fixed bed reactors

Abstract This work focuses on the development of a computer-aided modeling framework. The framework is a knowledge-based system that is built on a generic modeling language and structured on workflows for different modeling tasks. The overall objective of this work is to support model developers and users to generate and test models systematically, efficiently and reliably. In this way, development of products and processes can be made faster, cheaper and more efficient. In this contribution, as part of the framework a generic modeling template for the systematic derivation of problem specific catalytic membrane fixed bed reactor models is presented. The application of the modeling template is highlighted with a case study related to the modeling of a catalytic membrane reactor coupling dehydrogenation of ethylbenzene with hydrogenation of nitrobenzene.

Model-based design and analysis of glucose isomerization process operation

Abstract The application of model-based methods for design and analysis of operational improvements of an industrial glucose isomerization (GI) process is highlighted. First, a multi-scale mathematical model representing important phenomena encountered in the reaction system of a glucose isomerization reactor is developed. Next, model analysis, model identification and model validation based on available reactor operational data are performed. The reactor model is found to describe accurately important phenomena, such as, reaction kinetics, enzyme decay and internal diffusion of the substrate in the enzymatic pellet as a function of the temperature, thereby confirming that the model is ready for use in design-analysis studies. Operation of the GI process is then analyzed in a single reactor and based on this, the reactor model is used as a building block to represent the operation of a GI reactor plant consisting of 10–20 reactors in parallel. The design of the GI plant operation is evaluated through the analysis of simulated results of different operational scenarios.

Development of Computer Aided Modelling Templates for Model Re-use in Chemical and Biochemical Process and Product Design: Import and export of models

Abstract This paper focuses on the challenges in model development related to model reuse and compatibility and integration of different tools that are used in modelling. A link between two modelling tools, the computer-aided modelling framework of the ICAS system and the modelling environment, MOSAIC, has been established, in order to provide a wider range of modelling capabilities. Through this link, developed models can be exported/imported to/from other modelling-simulation software environments to allow model reusability in chemical and biochemical product and process design. The use of this link is illustrated through a case study.

Application of the Generic Modelling Template Approach to Unsaturated Fatty Acid Oxidation and Crystallization Systems

Abstract In this work, a couple of applications of the template-based approach for model development are presented. The computer-aided template concept has been developed based on a model decomposition technique and has been implemented as a software tool, which provides a user-friendly interface for following the modelling workflow steps, guidance through the steps, as well as providing additional information and comments. The application of the tool is highlighted with two case studies: oxidation of unsaturated acid with hydrogen peroxide and modelling of a crystallization operation for the paracetamol-ethanol system.