Molecular Modeling and Process Simulation: Real Possibilities and Challenges

M. Fermeglia, S. Pricl and G. Longo

Abstract
The state of the art of molecular modeling with particular attention to the possibilities of application to process simulation is reviewed in this paper. The basic principles of molecular modeling are presented, as well as the recent achievements in direct applications of the methods. Modeling in process engineering is discussed, showing how different models and theories must be applied for different times and lengths of the process of interest. Finally a selected series of examples of application of molecular modeling to problems of interest to process engineering is presented, showing that molecular modeling is a mature technique to be used for generating information to be used in process engineering.

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Keywords
Molecular modelling process simulation