(573f) A Computer-Aided Tool for Applying the Multiscale Modeling Needs in Innovative Product-Process Engineering

Models play a role of increasing importance in product-process design across a number of industries including pharmaceuticals, petrochemicals, fine chemicals, polymers, biotechnology, food, energy and water. New challenges for these disciplines are arising because of future shortage of important feedstock materials, environmental concerns and growing population numbers. Consequently, improved products and innovative processes are demanded. Here, model-based computer aided methods will become indispensible since they have the potential to deliver truly innovative solutions which can complement and/or improve the solutions obtained through experimental and/or computational trial and error investigations. In the case of product design problems a virtual lab providing for generation and implementation of models and associated data and tools for product design has the potential to reduce the experimental effort needed in product development by quickly generating a list of promising alternatives among which the optimal product is likely to be found. Experiments can then be conducted only for a small number of products in order to validate the computational results.

However, model development which is essential for computer-aided product-process design can be a very challenging, time-consuming and therefore cost-intensive task requiring a lot of expertise. At the same time models for a wide range of problems and on multiple scales are required in order to solve today's product-process design problems. From this arises the necessity of developing a general methodology that provides a systematic and efficient way of model development, model analysis and model application for design problems from the large variety of applications in chemical and biochemical engineering. The demand for managing multi-scale models and their interaction needs to be met by the methodology.

The methodology proposed here has been developed to handle the needs for chemical product design, specially the need for handling multiscale models and their solution. This computer-aided modeling framework is based on that methodology that combines the knowledge stored in databases, model libraries and required tools to solve any model-based product design problem. It shows the work-flow and the data-flow needed for the specific design problem and guides the user through the necessary steps. If the required data cannot be provided by the user it can be taken from connected databases or generated by integrated property prediction tools. Numerical model analysis steps are of great importance for the handling and understanding of large and complex systems and are therefore incorporated into the work-flow. Sensitivity analysis, having the potential of reducing the complexity of the system, is likewise an essential component of the framework. The developed models can be archived and applied for product-process design problems.

An exemplary case study of a multi-scale system will be presented highlighting the systematic solution procedure for developing and archiving the required models for the chemical product.