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Materials and Fluid Flow Modelling

The Materials and Fluid Flow Modelling Group is involved in the computer simulation and mathematical modelling of a range of materials and related materials processing techniques. The group has two main areas of expertise. The first of these is the computer simulation of molecular and mesoscopic materials behaviour, particularly in relation to soft matter systems. Secondly, the group is active in the areas of discrete flow modelling of transport phenomena and flows in engineering systems and sub-systems.

The group employs a wide palette of techniques, ranging from statistical mechanical simulation methods (molecular dynamics, Metropolis Monte Carlo) through mesoscopic approaches (dissipative particle dynamics, mesh free methods) to continuum approaches (lattice Boltzmann, finite element). In the main, bespoke in-house codes are used and parallelised to run efficiently on our dedicated multiprocessor Beowolf Cluster (currently comprising over 250 cores).

A broad aim is to develop new simulation techniques and models which can form the basis of predictive modelling of real-world materials and their processing. One of the key challenges in predictive modelling is the development of models which bridge the length scales from the molecular scale to the macroscopic continuum scale. Lattice models are ideally suited as coarse grained models and we have applied them with considerable success to a range of systems.

The work is funded by a variety of industrial and government agencies including, in recent years, EPSRC, BBSRC, the EU, ICI, Kodak, Nestle, Rolls Royce, Unilever and a number of smaller companies, including SMEs. We also work closely with the Scientific Computing Department at STFC, Daresbury in relation to aspects of the National Flagship simulation packages DL_MESO and DL_POLY.

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