TFB 66: Rechnergestützte Modellierung und Simulation zur Analyse, Synthese und Führung verfahrenstechnischer Prozesse

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This programme aims to transfer molecular modelling and simulation methods for the calculation and prediction of thermodynamic properties of real substances and mixtures into industrial practice. Therefore, two elements are needed which will be developed to a prototypic level here: a set of compatible molecular models and an efficient simulation tool. It is essential that the thermodynamic properties are described by the molecular models with technical accuracy. From previous work, such models are available for about 90 pure fluids, which are characterised by excellent extrapolative and predictive capabilities. For industrial applications, such models are of particular interest when the properties cannot be measured in the particular range of states, as is often the case with safety-related or dangerous substances. The advantages that molecular modelling and simulation offers are to tackle such problems and shall be used in future technical practice. The university introduces models, methods and tools for molecular modelling and simulation which are not state-of-the-art in industry yet. Present work on the tools will be directly financed by the industrial partner. Furthermore, the industrial partner cooperates in the case studies and also provides extremely valuable in-house information on thermodynamic properties, which is needed for molecular model development and validation. In the frame of this programme, new molecular models will be developed for numerous industrially relevant substances as part of the case studies. The validated pure substance models will also be applied to mixtures. On the basis of the substantial previous work, a flexible molecular simulation tool will be developed that is characterised by highly accurate numerical methods and high execution speed. As both Monte-Carlo and molecular dynamics simulation techniques are to be implemented, also transport properties can be calculated or predicted. The new simulation tool is distinguished particularly from other programmes in that it allows an efficient and highly accurate calculation of vapour-liquid equilibria.