Stochastic & Numerical Algorithm Development

The generation of random numbers is too important to be left to chance.
— Robert R. Coveyou (Oak Ridge National Laboratory)

Computational techniques are the foundation of all the work done within the Computational Modelling Group. Indeed, many of the physical systems investigated by various members of the group were intractable before the advent of modern computer hardware and efficient numerical algorithms. Besides using the latest computational techniques, many members of the group take an active interest in the mathematical development, formulation and practical implementation of new algorithms within the various fields of interest.

As an example, note that the particle dynamics of many processes of interest (for example, in the Nanoparticles and Particle Processes themes), are governed by a population balance. The simplest form of such a population balance is the Smoluchowski coagulation equation. A more detailed - and physically useful - model is formed by adding additional terms to this equation to account for new particles entering the system through formation in the gas phase, surface growth through contact with gaseous species and coalescence through sintering. The governing equation thus modified is a bivariate population balance with volume and surface area as the two internal coordinates. This can be solved to give particle size distributions at various locations in, for example, a flame.

Bivariate population balances are computationally intensive to solve using standard numerical techniques. To overcome this obstacle, the group has developed a Stochastic Particle Algorithm for solving such equations. This represents a breakthrough in numerical efficiency for solving population balances. The efficiency of the algorithm has enabled the simulation of a greater number of internal coordinates: in the extreme case it is now possible to simulate the full spatial structure of the agglomerates. This allows the visualisation of the simulated particles and subsequent direct comparison with TEM micrographs.

Recent Associated Preprints

181: Towards a novel ontological infrastructure for chemical process simulation and optimization in the context of eco-industrial parks

ref: Technical Report 181, c4e-Preprint Series, Cambridge, 2017 by Li Zhou, Ming Pan, Janusz Sikorski, Sushant Garud, Leonardus Kevin Aditya, Martin J. Kleinelanghorst, Iftekhar A. Karimi, and Markus Kraft

179: A Systematic Method to Estimate and Validate Enthalpies of Formation Using Error-Cancelling Balanced Reactions

ref: Technical Report 179, c4e-Preprint Series, Cambridge, 2017 by Philipp Buerger, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft

178: Blockchain technology in the chemical industry: machine-to-machine electricity market

ref: Technical Report 178, c4e-Preprint Series, Cambridge, 2016 by Janusz Sikorski, Joy Haughton, and Markus Kraft

Recent Associated Presentations


Funding has generously been provided by EPSRC, Toyota, CMCL Innovations and CREATE.