(545c) A Systematic Multiscale Modelling Framework for Product-Process Design and Development

The design, development and manufacture of a product and its process need to be consistent with the end-use characteristics of the desired product. Also, in many cases involving structured formulated chemical products, the end-use properties are a function of the microscopic properties that defines the structure of the product and/or process. Therefore, multiscale analysis of properties of the product-process is necessary. One of the common ways to achieve the desired characteristics of the product-process is through trial and error based experiments, which can be expensive and time consuming, but is also reliable. An alternative approach is the introduction of a systematic modelling framework where some of the time consuming and/or repetitive experimental steps are replaced by reliable model-based computational tools. To achieve this objective, it is necessary to have a flexible modelling tool as part of a model-based framework that allows systematic generation and analysis of product-process alternatives. For example, multi-scale features are needed when the properties defining the chemical structure and end-use characteristics of the product are dependent on parameters of different size and time scale. The advantages of the use of multi-scale modelling approach is that the design, development and/or manufacturing of a product-process can be described at different scales of length and time, providing thereby the knowledge of the applied phenomena at diverse degrees of abstractions and details.

In this paper, we propose the use of a systematic multiscale modelling framework for chemical product-process design and development. This framework allows the design of the chemical product-process assisted by computer-aided modelling tools to not only guide the user through the various stages of the desired product-process (related to the structured formulated chemical products), but also provides the different models (and their parameters) needed for the various model based calculations. The framework combines the product design and process methods & tools with modelling tools and integrates them with design templates (work-flow) for guiding the user through the design steps. For each step of the work-flow, data corresponding to the use of the models need also to be available. Therefore, the framework also includes a library of models and knowledge-base of pure component data, model parameters and product-process data. The work-flow starts with a specification of the characteristics and properties of the product to be designed. Based on this information, alternatives are generated (product design tool), which are then tested and evaluated to identify the chemicals and/or their mixtures that satisfy the desired product specifications (property models at various scales combined with database and product design tool). Next, modelling tools are employed to generate the appropriate performance models for simulation of the product behaviour and end-use characteristics.

The presentation will highlight the modelling framework in terms of the modelling test-bed (ICAS-MoT), the model library, the work-flow for product-process design and the corresponding data-flow. The performance of the systematic modelling framework for product-process design and development will be illustrated through a case study embedding the modelling and design issues related to the uptake and release of formulated pesticide and pharmaceutical products. With respect to process design and modelling, the simulation of the uptake/release of the active ingredient is performed, highlighting the use of multi-scale models. Through this case study, the advantages of the use of the model-based framework in formulated chemical product design will be illustrated.