Vapor-liquid equilibria of the ternary mixture CH{sub 4} + C{sub 2}H{sub 6} + CO{sub 2} from molecular simulation

Journal Article · Wed Jan 01 04:00:00 EST 1997 · AIChE Journal

DOI:https://doi.org/10.1002/aic.690430123· OSTI ID:438933

Vrabec, J ^[1]; Fischer, J ^[2]

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1. Ruhr-Univ., Bochum (Germany). Inst. fuer Thermo- und Fluiddynamik
2. Univ. fuer Bodenkultur, Wien (Austria). Inst. fuer Land-, Umwelt- und Energietechnik

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.

• OSTI ID: 438933
• Journal Information: AIChE Journal, Journal Name: AIChE Journal Journal Issue: 1 Vol. 43; ISSN 0001-1541; ISSN AICEAC
• Country of Publication: United States
• Language: English

Related Subjects

03 NATURAL GAS
CARBON DIOXIDE
EQUATIONS OF STATE
EQUILIBRIUM
METHANE
MIXTURES
MOLECULAR MODELS
PHASE STUDIES
THERMODYNAMIC PROPERTIES