Chemical process modelling from a micro to a macro approach: Closing the gap

Abstract

The present study discusses the multiscale modeling of chemical processes. Despite the existence of very good models for chemical processes from a macroscopic point of view, they can be limited due to the use of poorly estimated transport and transfer coefficients that reduce the accuracy needed for good technology development. Even if models are supported by fundamental relations, there is an unclear connection between their transport coefficient and molecular dynamics. The microscopic models can model several phenomena at atomic or molecular sizes with extreme precision. However, creating a link between the micro and the macro scale takes a huge computation time, as the way they link is not direct. We study this in detail here.