• PT-368-3633-3644

The future of computational modelling in reaction engineering

Reference: Philosophical Transactions 368, 3633-3644, (2010)


The use of computational modelling in engineering has gained increasing momentum over the past three decades. The main cause for this has been the massive advance in computer power. Industry is making use of computational models to increase the speed of technical development, which is an important factor in the overall competitiveness of a company. Environmental considerations, such as global warming and pollution reduction, demand constant development of new products for an ever changing set of constraints defined by the market and government. It is clear that computational modelling will play an increasingly significant role in this optimization process, as it reduces the cost of development. Here, we will focus on the use of computational models describing particulate formation in internal combustion engines (ICEs) as an example. Soot formation in engines is not only environmentally relevant, but exemplary for numerous other particulate processes in chemical engineering. Furthermore, the encountered modelling challenges and solutions that are described in the following apply to many other areas as well. Although there has been a great deal of progress in applying computational methods to engineering problems, there are some important difficulties with the current approach, which prevent further progress. The purpose of this paper is to discuss how computational modelling is evolving in the near and not so near future. Starting with the present, we describe the state of the art of modelling soot formation in ICEs across multiple length scales. Using

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