Session S15 - Materials Theory and Simulation V.
FOCUS session, Wednesday afternoon, March 14
Room 211, Washington State Convention Center
Particle insertion method for evaluating the chemical potential is modified to apply to the calculation of the interfacial free energies of the hard-sphere fluid against fcc (001), (011), and (111) walls, respectively. For hard-body systems a free energy difference, i.e., the chemical potential or the interfacial free energy, is calculated as a logrithm of probability that a hard object is successfully inserted into the system. However, because the direct insertion of a hard wall into a dense fluid is less probable, we calculate the free energy difference by forming a structure on a structurless wall gradually. The interfacial free energy against a flat wall is also evaluated by gradual forming of a wall in a fluid, which is tested by comparing with the literature. These wall interfacial free energies are compared with the direct evaluation of the crystal/fluid interfacial free energies which has been recently published.