Molecular dynamics calculation of thermodynamic properties of nanostructures

The molecular dynamics method is applied to study the thermodynamic characteristics of a metal nanocluster for the isobaric and isochoric processes. It is shown that the nanostructure properties differ from the macrobody properties due to the influence of surface atoms in nanostructures. The proposed technique allows the thermomechanical properties to be also calculated for macrobodies. To do this, the nanosystem size should be enlarged to the scale when the influence of surface atoms could be neglected.