Gibbs Ensemble Molecular Dynamics

Gibbs Ensemble Molecular Dynamics (GEMD) combines the features of GEMC (Monte Carlo) [2] with the GCMD method. Hamiltonian of two subsystems are coupled through transfer equations to satisfy the necessary thermal, mechanical and chemical equilibrium conditions.

[phase equilibria] Phase Equilibria through simulation.

Two subsystem approach of GCMC is maintained while one of the atoms/molecules resides partially in each. The material transfer is governed through the difference of instantaneous chemical potential. Instantaneous pressure difference drives the volume control.

[phase equilibria simulation] A Sample Phase Equilibria Simulation.

References

  1. T. Cagin, "Molecular Dynamics Methods in Studying Phase Equilibria," Computer Aided Innovation of New Materials II, pp 255-9, 1993.
  2. A. Z. Panagianopoulos, Mol. Phys. 61, 813 (1987).

tahir@wag.caltech.edu