Investigation of binary mixture phase equilibrium by molecular dynamic simulation

Molecular Dynamic simulation using NERD force field was used for simulation of vapor–liquid coexisting properties of methane–ethane and ethane–ethene binary mixtures at different temperatures. The NERD force field yields accurate P-x-y vapor–liquid compositions and density profiles for these mixtures. The simulation results are in good agreement with the well-known Peng-Robinson Equation of State and Reaction Molecular Dynamic (RMD) method.

کلیدواژه ها:

Molecular Dynamic simulation ، Reaction molecular dynamic ، Binary mixture ، Phase equlibrium ، United atom model