Isomolar-semigrand ensemble molecular dynamics: application to vapor-liquid equilibrium of the mixture methane/ethane.
The isomolar-semigrand ensemble molecular dynamics (iSGMD) method is applied to the simulation of the binary system methane/ethane. The vapor-liquid equilibrium properties of this system at a temperature of 192.37 K are computed using the Gibbs-Duhem integration method. The iSGMD method, which resembles conventional hybrid Monte Carlo (MC) but is applicable to phase equilibrium calculations, is designed to overcome the difficulties associated with performing standard Monte Carlo-type particle transformations in liquid systems that are very dense and/or are comprised of complex molecules with many intramolecular degrees of freedom. This work shows that particle transformations using the iSGMD method for the simple system methane/ethane are at least 25 times more successful than standard MC-type transformations. The P-x-y curve for the system methane/ethane at 192.37 K computed using iSGMD simulations agrees very well with the experimental P-x-y curve as well as results of a previous MC study.
Morrow
Timothy I
TI
Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556, USA.
Maginn
Edward J
EJ