For over 50 years, computer simulation has been one of the main ways of probing materials on the atomic scale. Classical simulations based on simple empirical models for the interactions between atoms or molecules are often enough to reveal the mechanisms of apparently complex phenomena. This was recognised long ago, when it was shown that extremely simple interaction models could reproduce the structure and dynamics of liquids, and could even predict quite realistic phase diagrams. Since then, classical simulation has become enormously more sophisticated, and is now routinely used for a huge range of problems, such as biomolecules in solution or on surfaces, radiation damage, and the swelling of clay. The advent of powerful electronic structure methods has not changed the fact that classical simulation is often the method of choice, because of its ability to handle systems containing millions of atoms over long time-scales.
Many LCN groups employ classical simulation methods. Recent examples of this type of work include the formation of aerosols, the operation of biosensing devices, the phase diagrams of materials at extreme conditions, the aggregation of molecules on surfaces, and diffusion processes in hydrogen storage materials.
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Figure: Disassembling a molecular cluster to calculate its stability so that the nature of the nucleation process that produces droplets out of vapours may be investigated. [courtesy Ian Ford]