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Vapor–liquid equilibria of the ternary mixture CH 4 + C 2 H 6 + CO 2 from molecular simulation
Author(s) -
Vrabec Jadran,
Fischer Johann
Publication year - 1997
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690430123
Subject(s) - ternary operation , thermodynamics , chemistry , methane , lennard jones potential , work (physics) , bubble point , binary number , equation of state , vapor–liquid equilibrium , vapor pressure , molecular dynamics , bubble , organic chemistry , computational chemistry , physics , mechanics , arithmetic , mathematics , computer science , programming language
The NpT + test‐particle method for the calculation of vapor–liquid equilibria by molecular simulations is extended to ternary mixtures. It is applied to the system methane + ethane + carbon dioxide, for which all binary molecular interaction models are available from previous work. Methane is described as one‐center Lennard‐Jones fluid, ethane as two‐center Lennard‐Jones fluid, and carbon dioxide as two‐center Lennard‐Jones plus point quadrupole fluid. The unlike interactions are treated in the same way as the binary mixtures, using two parameters for each binary interaction. No ternary parameters are introduced. Vapor–liquid phase equilibria are calculated for the ternary mixture at the following temperature–pressure pairs: 233.15 K ‐ 2 MPa; 250.5 K ‐ 2 MPa; and 250.5 K ‐ 3.04 MPa. Comparison of the simulation data with experimental and equation‐of‐state results shows excellent agreement. Bubble and dew densities are also reported.