Modeling of fluid phase equilibria with two thermodynamic theories: Non-random hydrogen bonding (NRHB) and statistical associating fluid theory (SAFT)

Ioannis Tsivintzelis, Theodora Spyriouni, Ioannis Economou

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Two thermodynamic theories, the non-random hydrogen bonding (NRHB) and the statistical associating fluid theory (SAFT) are used to model phase equilibria of pure fluids and mixtures. The scaling parameters for several non-associating as well as self-associating fluids are estimated, for both equations of state, by fitting experimental vapor pressure and saturated liquid density data over a wide temperature range. For the correlation of phase equilibria of mixtures, one binary interaction parameter is calculated for each of the systems examined. Analysis of the results shows that NRHB model is more accurate for the correlation of saturated liquid densities and vapor pressures of most pure fluids. Also, NRHB is clearly more accurate than SAFT for the correlation of phase equilibria of binary mixtures that contain one self-associating fluid, while the accuracy of the two theories is comparable for the case of non-associating mixtures.

Original languageEnglish
Pages (from-to)19-28
Number of pages10
JournalFluid Phase Equilibria
Volume253
Issue number1
DOIs
Publication statusPublished - 1 Apr 2007
Externally publishedYes

Fingerprint

Phase equilibria
Hydrogen bonds
Thermodynamics
thermodynamics
Fluids
fluids
hydrogen
Density of liquids
Vapor pressure
vapor pressure
liquids
Binary mixtures
Equations of state
binary mixtures
equations of state
scaling
interactions
Temperature
temperature

Keywords

  • Lattice theory
  • Modeling
  • NRHB
  • Perturbation theory
  • Phase equilibria
  • SAFT

ASJC Scopus subject areas

  • Fluid Flow and Transfer Processes
  • Physical and Theoretical Chemistry

Cite this

Modeling of fluid phase equilibria with two thermodynamic theories : Non-random hydrogen bonding (NRHB) and statistical associating fluid theory (SAFT). / Tsivintzelis, Ioannis; Spyriouni, Theodora; Economou, Ioannis.

In: Fluid Phase Equilibria, Vol. 253, No. 1, 01.04.2007, p. 19-28.

Research output: Contribution to journalArticle

@article{2bca16fa0f9e4280a1daecf91f3d0a50,
title = "Modeling of fluid phase equilibria with two thermodynamic theories: Non-random hydrogen bonding (NRHB) and statistical associating fluid theory (SAFT)",
abstract = "Two thermodynamic theories, the non-random hydrogen bonding (NRHB) and the statistical associating fluid theory (SAFT) are used to model phase equilibria of pure fluids and mixtures. The scaling parameters for several non-associating as well as self-associating fluids are estimated, for both equations of state, by fitting experimental vapor pressure and saturated liquid density data over a wide temperature range. For the correlation of phase equilibria of mixtures, one binary interaction parameter is calculated for each of the systems examined. Analysis of the results shows that NRHB model is more accurate for the correlation of saturated liquid densities and vapor pressures of most pure fluids. Also, NRHB is clearly more accurate than SAFT for the correlation of phase equilibria of binary mixtures that contain one self-associating fluid, while the accuracy of the two theories is comparable for the case of non-associating mixtures.",
keywords = "Lattice theory, Modeling, NRHB, Perturbation theory, Phase equilibria, SAFT",
author = "Ioannis Tsivintzelis and Theodora Spyriouni and Ioannis Economou",
year = "2007",
month = "4",
day = "1",
doi = "10.1016/j.fluid.2007.01.008",
language = "English",
volume = "253",
pages = "19--28",
journal = "Fluid Phase Equilibria",
issn = "0378-3812",
publisher = "Elsevier",
number = "1",

}

TY - JOUR

T1 - Modeling of fluid phase equilibria with two thermodynamic theories

T2 - Non-random hydrogen bonding (NRHB) and statistical associating fluid theory (SAFT)

AU - Tsivintzelis, Ioannis

AU - Spyriouni, Theodora

AU - Economou, Ioannis

PY - 2007/4/1

Y1 - 2007/4/1

N2 - Two thermodynamic theories, the non-random hydrogen bonding (NRHB) and the statistical associating fluid theory (SAFT) are used to model phase equilibria of pure fluids and mixtures. The scaling parameters for several non-associating as well as self-associating fluids are estimated, for both equations of state, by fitting experimental vapor pressure and saturated liquid density data over a wide temperature range. For the correlation of phase equilibria of mixtures, one binary interaction parameter is calculated for each of the systems examined. Analysis of the results shows that NRHB model is more accurate for the correlation of saturated liquid densities and vapor pressures of most pure fluids. Also, NRHB is clearly more accurate than SAFT for the correlation of phase equilibria of binary mixtures that contain one self-associating fluid, while the accuracy of the two theories is comparable for the case of non-associating mixtures.

AB - Two thermodynamic theories, the non-random hydrogen bonding (NRHB) and the statistical associating fluid theory (SAFT) are used to model phase equilibria of pure fluids and mixtures. The scaling parameters for several non-associating as well as self-associating fluids are estimated, for both equations of state, by fitting experimental vapor pressure and saturated liquid density data over a wide temperature range. For the correlation of phase equilibria of mixtures, one binary interaction parameter is calculated for each of the systems examined. Analysis of the results shows that NRHB model is more accurate for the correlation of saturated liquid densities and vapor pressures of most pure fluids. Also, NRHB is clearly more accurate than SAFT for the correlation of phase equilibria of binary mixtures that contain one self-associating fluid, while the accuracy of the two theories is comparable for the case of non-associating mixtures.

KW - Lattice theory

KW - Modeling

KW - NRHB

KW - Perturbation theory

KW - Phase equilibria

KW - SAFT

UR - http://www.scopus.com/inward/record.url?scp=33847615671&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33847615671&partnerID=8YFLogxK

U2 - 10.1016/j.fluid.2007.01.008

DO - 10.1016/j.fluid.2007.01.008

M3 - Article

AN - SCOPUS:33847615671

VL - 253

SP - 19

EP - 28

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

IS - 1

ER -