Freezing by monte carlo phase switch
We describe a Monte Carlo procedure which allows sampling of the disjoint configuration spaces associated with crystalline and fluid phases, within a single simulation. The method utilizes biased sampling techniques to enhance the probabilities of gateway states (in each phase) which are such that a global switch (to the other phase) can be implemented. Equilibrium freezing-point parameters can be determined directly, statistical uncertainties prescribed transparently, and finite-size effects quantified systematically. The method is potentially quite general. We apply it to the freezing of hard spheres.
Wilding
NB
Department of Physics and Astronomy, The University of Edinburgh, Edinburgh, EH9 3JZ, Scotland, United Kingdom.
Bruce
AD