Transferable potentials for phase equilibria. Improved united-atom description of ethane and ethylene

Mansi S. Shah; J. Ilja Siepmann; Michael Tsapatsis

doi:10.1002/aic.15816

Transferable potentials for phase equilibria. Improved united-atom description of ethane and ethylene

Mansi S. Shah, J. Ilja Siepmann, Michael Tsapatsis

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

32 Scopus citations

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.

Original language	English (US)
Pages (from-to)	5098-5110
Number of pages	13
Journal	AICHE Journal
Volume	63
Issue number	11
DOIs	https://doi.org/10.1002/aic.15816
State	Published - Nov 2017

Bibliographical note

Funding Information:
This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-FG02–12ER16362. The authors thank the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for providing computational resources that contributed to this work. MSS acknowledges support from University of Minnesota through a Graduate School Doctoral Dissertation Fellowship. The authors gratefully acknowledge preliminary work by and stimulating discussions with Jeff Sung and Qile Chen.

Publisher Copyright:
© 2017 American Institute of Chemical Engineers

Keywords

Monte Carlo simulations
TraPPE
computational chemistry (molecular design)
multicomponent mixtures
separation processes

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10.1002/aic.15816

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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.",

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Transferable potentials for phase equilibria. Improved united-atom description of ethane and ethylene

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