|Titel:||Development of Molecular Models of Real
Fluids for Applications in Process Engineering
Molecular modeling and simulation shows great promise for the prediction of a variety of thermophysical properties over wide ranges of state. The broad application to problems in process engineering is, however, hindered by the scarcity of reliable molecular models. In the present work, a method for the rapid development of accurate molecular models for real fluids is presented. It combines results from quantum mechanics and further optimization of the models to experimental vapor-liquid equilibrium data. This method is applied to develop 13 new molecular models. The excellent accuracy and outstanding predictive power of the models is presented in different applications, like in the calculation of 17 different fluid properties of ethylene oxide, of the vapor pressure of binary and ternary mixtures, or of the dew point of humid air. It is shown that the present molecular models predict the various thermophysical properties in general more reliably than standard methods, like equations of state. Finally, an outlook on the application of molecular modeling and simulation to hydrogels is given.
|Autor:||Dipl.-Ing. Bernhard Eckl|
|61 Abbildungen||15 Tabellen|
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