CHED 1371 |
| A perturbation theory with a hard-sphere reference system is used to directly calculate the free energies of hard-sphere liquid and solid phases of gold and the Lennard-Jones system. Unlike other approaches, no simulations are required and the free energies of the two different phases are calculated in a single approach. The Lennard-Jones liquid-solid coexistence results are in good agreement with ones from simulations. Thermodynamic equilibrium conditions allowed for an accurate calculation of the melting point of gold. |
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Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, March 26, 2007 Hyatt Regency Chicago -- Riverside Center, Poster
Division of Chemical Education |