Multiscale modelling and optimisation

Find out how advanced data simulations can better predict production capabilities.

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.

Get in contact

If you are interested in this research and have an enquiry then please contact the Head of the Centre, Professor Sai Gu:

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Centre for Connected Plants of the Future
University of Surrey
Guildford
Surrey
GU2 7XH