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Better Materials and Process Design through Connecting Length Scales

Mark J. Biggs
October 13, 1999
There is ever increasing pressure on industry to deliver more innovative functional materials in less time and with smaller budgets, and this trend is set to intensify in the coming millennium. The traditional approach to the design of materials and the processes that make them is time consuming and resource intensive due to its heavy reliance upon experiment. Approaches based solely upon experiment also limit innovation when dealing with complex materials such as colloids, emulsions, powders, and functional microporous solids. The pharmaceutical industry has gained immense power for innovation whilst maintaining reasonable delivery times by deploying information technology solutions such as molecular simulation and bioinformatics. A similar approach is being advocated for the design of functional complex materials, and the processes used in their manufacture.
The key to innovative design of complex materials and any associated processes is to be able to link clearly and explicitly the underlying microscopic/mesoscopic details of the system to its behavior at the functional level (i.e. the level at which it is observed and used). This explicit and clear connection of length scales can be achieved through use of explicit simulation and statistical physics. These two approaches have been deployed for many years now in the study of simple gases and liquids, and crystalline solids. The challenge is to extend these approaches to complex materials that are characterized by complex chemistry, geometry and topology, and several different length scales.
I shall present a case for why explicit simulation and statistical physics should be used in conjunction with focused experiments to achieve more innovative but rapid and cheap design of new complex materials and associated processes. This shall be done via presentation of a number of case studies from recent work undertaken here at Surrey. The first is the determination of the active sites for the SCR of NOx in the presence of hydrocarbons for the Cu-ZSM-5 catalyst using the molecular simulation based Virtual Porous Solid method. The second case study is suspension deposition in porous media using the lattice-gas automata and smooth-particle hydrodynamic based Virtual Colloid method. The final case study is the flow and heaping of irregular shaped particulates using the granular dynamic based Virtual Gr.

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