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A potential model has been developed to study the behaviour of CF 4 adsorbed on graphite. To avoid the normal problems in simulating commensurate/incommensurate phase transitions, we have studied a patch of 400 molecules in the centre of a periodically repeating box at a total coverage of 1/2. The model patch melts, close to the experimentally predicted temperature, from the correct (2 ...
We have developed a new simulation code, COMFORT, for the study of assemblies of flexible surfactant molecules, structured for parallel execution and specialised to surfactants with dialkyl chain geometry. The approach is a hybrid domain-decomposition and systolic-loop algorithm which is suitable for systems composed of long chain molecules and with tens of thousands of atoms in total. The algorithm...
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