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- Title
Transferable potentials for phase equilibria. Improved united-atom description of ethane and ethylene.
- Authors
Shah, Mansi S.; Siepmann, J. Ilja; Tsapatsis, Michael
- Abstract
A more accurate version of the Transferable Potentials for Phase Equilibria-United Atom force field, called TraPPE-UA2, for ethane and ethylene is presented. Very similar molecular volumes, shapes, and self- and cross-interaction strengths of ethane and ethylene make their separation fundamentally interesting and industrially challenging. Separation factors as low as 1.5-3.0 necessitate very accurate molecular models in order to be able to computationally design potential separation processes. Additional force field parameters, namely the distance between the Lennard-Jones sites for both compounds and partial charges only for ethylene, are introduced in the parameterization and different combining rules for the Lennard-Jones interaction are considered. In addition to the liquid densities and critical temperature, the training set also includes saturation vapor pressures to yield an accurate two-site ethane model. Binary ethane/ethylene, CO2/ethylene, and H2O/ethylene vapor-liquid equilibria and H2O/ethylene dimer calculations are used for further optimization of a four-site ethylene model. © 2017 American Institute of Chemical Engineers AIChE J, 2017
- Subjects
PHASE equilibrium; ETHANES; ETHYLENE; MOLECULAR volume; MONTE Carlo method
- Publication
AIChE Journal, 2017, Vol 63, Issue 11, p5098
- ISSN
0001-1541
- Publication type
Article
- DOI
10.1002/aic.15816