Fluid Phase Behavior of Alkanes: A Gibbs Ensemble Monte Carlo Study

Marcus Martin, University of Minnesota

The steady advance of both algorithmic and computational power in the last decade is leading us to an age when Molecular Simulation will be able to routinely and quantitatively predict the fluid phase diagrams of industrially important molecules. This poster will briefly discuss the current state of the art of Configurational-bias Gibbs Ensemble Monte Carlo simulation, and present recent applications of this technique to the single and multi-component vapor-liquid phase coexistence of linear and branched alkanes at sub- and super-critical temperatures and pressures. The partition constants of solutes between a squalene alkane liquid phase, and a helium vapor phase are presented as an example of how we can compute the relative retention times of solutes in a chromatographic column.

Abstract Author(s): Marcus Martin and J. Ilja Siepmann