(167g) Field Theoretic Simulations in the Gibbs Ensemble | AIChE

(167g) Field Theoretic Simulations in the Gibbs Ensemble


Riggleman, R. A. - Presenter, University of California, Santa Barbara

Performing field theoretic simulations of phases in equilibrium is a computationally demanding problem. To obtain properties of both phases from one simulation (such as the concentration of a species in each phase), it is necessary to perform simulations large enough so that the interface between the two phases does not affect the estimate of the bulk properties. In this talk, I will describe a new method we have developed for performing field theoretic simulations in the so-called Gibbs ensemble, where two simulation boxes are kept in chemical and mechanical equilibrium by allowing the boxes to exchange both particles and volume. By maintaining a constant total number of particles and total volume, such a simulation can efficiently simulate two bulk phases in equilibrium in the canonical ensemble, allowing a reliable estimate of the properties of the two phases. Our method will be demonstrated in both the mean-field limit and in a simulation that fully samples the fluctuations of the field theory.