Molecules Matter: The Expanding Envelope of Process Design

Abstract The choice of processing materials, e.g., solvents or catalysts, is best considered as part of an integrated molecular and process design problem. The range of applications that can be addressed with an integrated approach of this type can be extended by building on progress in property prediction techniques, such as molecular equations of state or computational chemistry. The use of these techniques, however, increases the complexity of the design problem. Possible approaches to overcome the challenges of adopting advanced property prediction techniques are discussed in the context of two case studies: the high-pressure removal of carbon dioxide from methane, in which the statistical associating fluid theory (SAFT) is used for design; the acceleration of a chemical reaction, in which quantum mechanical calculations are used.