Molecular dynamics simulation of the melting points of Au Nanaclusters

Melting processes are calculated using the molecular dynamics simulation method. Melting points are obtained using the radial distribution function, potential energytemperature, and bondpair analysis. The characteristics of these different methods are analyzed by comparing calculated and experimental results. Tracing clusters from order to disorder can be determined easily by the radial distribution function method, but the melting point can not be obtained accurately. The potential energytemperature method is based on the principle that the distance between atoms near the melting point will have a step change, which can determine the melting points accurately. When a cluster changes from a solid to a liquid state, the microscopic structure will change significantly, providing the basis for the bondpair analysis method of determining the melting point.

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