Computer simulations techniques are an integral component of current materials science. This lecture will aim to present an overview of the current capabilities of atomistic modelling techniques in Materials science. It will focus on applications, although a brief introduction to techniques will be provided. The survey of applications will focus on:

(1) Predicting the structures of complex materials.

(2) Modelling surface structures and properties

(3) Predicting nanoparticles structures and properties

(4) Modelling reactivity

Topical examples will be presented in each case

Framework structures of some of the uninodal hypothetical zeolites derived from tiling theory: (a) structure 1_11, derived from one of the simple tilings, has a very low framework density of 11.4 T/1000ų. The cages are shown more schematically in (b), illustrating the openness of the structure; (c) large-pore structure 1_71 has unidirectional 12-ring channels; (d) tetragonal structure 1_14 has elongated 12-ring channels, which run in orthogonal directions, intersecting to form a 3-D pore system.

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1. Computer modelling in materials and nano-science
2. In search of key structures (not global minima)