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Phase Equilibria Calculations with a Modified SAFT Equation of State. 1. Pure Alkanes, Alkanols, and Water
Abstract
The phase equilibria of the n -alkanes and the 1-alkanols have been calculated with the Lennard-Jones−SAFT (statistical association fluid theory) equation of state of Müller and Gubbins. This equation includes contributions from a dipole−dipole term, a modified association term, a chain term, and a Lennard-Jones term to account for monomer dispersion and overlap interactions. The influence of electrostatic forces due to the dipole moment has been investigated, and a simple treatment of the polarizability has been tested. It is shown by comparison with some sample calculations based on the renormalized perturbation theory that this approach is reasonable. The calculated phase equilibria are in good agreement with experimental data. The deviation between calculated and experimental data is significantly lower than for the original SAFT equation of state and a recently published chemical theory.
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Citations
Cites
An Algorithm for Least-Squares Estimation of Nonlinear Parameters
Marquardt, D. W. (1963) · Journal of the Society for Industrial and Applied Mathematics · doi:10.1137/0111030 · Cited by 30,728
Cited by
Accurate statistical associating fluid theory for chain molecules formed from Mie segments
Lafitte, T., Apostolakou, A., Avendaño, C., Galindo, A., Adjiman, C. S., Müller, E. A., & Jackson, G. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4819786 · Cited by 543
Economou, I. G. (2002) · Industrial & Engineering Chemistry Research · doi:10.1021/ie0102201 · Cited by 405
Handbook of Surface and Colloid Chemistry
(2008) · CRC Press eBooks · doi:10.1201/9781420007206 · Cited by 283
Metadata
- Authors
- Kraska, T., & Gubbins, K. E.
- Venue
- Industrial & Engineering Chemistry Research
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-01-01
- Volume
- 35
- Issue
- 12
- Pages
- 4727-4737
- ISSN
- 0888-5885 (ISSN-L)
- 1520-5045
- OpenAlex
- W2022287401
- Cited by
- 197
- References
- 1
- FWCI
- 3.25
- Type
- journal article
- Language
- en
- Open access
- closed
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