Multiscale modelling and optimisation

Overview

Multiscale modeling which enables coupling of phenomena at various scales ranging from quantum scale to the molecular, mesoscopic, device, and plant scale, provides a way of accounting the multi-scale features in chemical plants.

At the smallest scale, quantum chemistry techniques can be used to predict chemical reaction rates. This information can be used in molecular dynamics and molecular Monte Carlo simulations to predict transport and equilibrium properties. Dissipative particle dynamics and Lattice Boltzmann tools can be used to describe the behavior of large molecular assemblies. Reactor performance can be studied using CFD, and process modeling tools can be used to predict the behaviour of the complete chemical plant.

The real challenge is how to stitch such a variety of modelling techniques at different scales together to analyse chemical processes from materials to operational plants.