ISSN:
0001-1541
Keywords:
Chemistry
;
Chemical Engineering
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Process Engineering, Biotechnology, Nutrition Technology
Notes:
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.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/aic.690430123
