Phase changes in selected Lennard-Jones X13-nYn clusters.
Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X13-nYn (where n=1, 2, 3) are presented. The total energy, heat capacity, and first derivative of the heat capacity as a function of temperature are calculated by using the classical and path integral Monte Carlo methods combined with the parallel tempering technique. A modification in the phase change phenomena from the presence of impurity atoms and quantum effects is investigated.
Sabo
Dubravko
D
Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA. dwbravho_sabo@brown.edu
Predescu
Cristian
C
Doll
J D
JD
Freeman
David L
DL