### Abstract

A unified treatment of the phase equilibria and interfacial properties of fluids is presented. This is done through the development of a framework model, which is applicable to nonpolar systems as well as to highly nonideal systems with strong specific interactions, to systems of small molecules as well as to polymers, glasses, and gels, to liquids as well as to vapors and supercritical systems, and to homogeneous as well as to inhomogeneous systems. One key characteristic of this equation-of-state model is its capacity to estimate the nonrandom distribution of the free volume in the system. A quasi-thermodynamic approach of inhomogeneous systems is used for modeling the fluid-fluid interface. The present model is referred to as the nonrandom hydrogen-bonding model. The key differences between this model and the previous quasi-chemical hydrogen-bonding model are the following: (1) The combinatorial term is replaced by the generalized Staverman term. (2) The nonrandomness factor is also generalized. Two alternative expressions are presented in this work. (3) The shape factor, s, is no longer an adjustable parameter. It is set equal to the UNIFAC q/r ratio and obtained from the corresponding UNIFAC compilations in the literature. (4) A most recent quasi-thermodynamic approach is used for the fluid-fluid interface. In the first part of this series of papers, the model is applied for the estimation of basic thermodynamic properties of pure fluids, such as vapor pressures, orthobaric densities, heats of vaporization, surface tensions, and glass transition temperatures.

Original language | English |
---|---|

Pages (from-to) | 6592-6606 |

Number of pages | 15 |

Journal | Industrial and Engineering Chemistry Research |

Volume | 43 |

Issue number | 20 |

Publication status | Published - 29 Sep 2004 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Chemistry(all)
- Chemical Engineering(all)
- Industrial and Manufacturing Engineering

### Cite this

*Industrial and Engineering Chemistry Research*,

*43*(20), 6592-6606.

**Nonrandom hydrogen-bonding model of fluids and their Mixtures. 1. Pure fluids.** / Panayiotou, Costas; Pantoula, Maria; Stefanis, Emmanuel; Tsivintzelis, Ioannis; Economou, Ioannis.

Research output: Contribution to journal › Article

*Industrial and Engineering Chemistry Research*, vol. 43, no. 20, pp. 6592-6606.

}

TY - JOUR

T1 - Nonrandom hydrogen-bonding model of fluids and their Mixtures. 1. Pure fluids

AU - Panayiotou, Costas

AU - Pantoula, Maria

AU - Stefanis, Emmanuel

AU - Tsivintzelis, Ioannis

AU - Economou, Ioannis

PY - 2004/9/29

Y1 - 2004/9/29

N2 - A unified treatment of the phase equilibria and interfacial properties of fluids is presented. This is done through the development of a framework model, which is applicable to nonpolar systems as well as to highly nonideal systems with strong specific interactions, to systems of small molecules as well as to polymers, glasses, and gels, to liquids as well as to vapors and supercritical systems, and to homogeneous as well as to inhomogeneous systems. One key characteristic of this equation-of-state model is its capacity to estimate the nonrandom distribution of the free volume in the system. A quasi-thermodynamic approach of inhomogeneous systems is used for modeling the fluid-fluid interface. The present model is referred to as the nonrandom hydrogen-bonding model. The key differences between this model and the previous quasi-chemical hydrogen-bonding model are the following: (1) The combinatorial term is replaced by the generalized Staverman term. (2) The nonrandomness factor is also generalized. Two alternative expressions are presented in this work. (3) The shape factor, s, is no longer an adjustable parameter. It is set equal to the UNIFAC q/r ratio and obtained from the corresponding UNIFAC compilations in the literature. (4) A most recent quasi-thermodynamic approach is used for the fluid-fluid interface. In the first part of this series of papers, the model is applied for the estimation of basic thermodynamic properties of pure fluids, such as vapor pressures, orthobaric densities, heats of vaporization, surface tensions, and glass transition temperatures.

AB - A unified treatment of the phase equilibria and interfacial properties of fluids is presented. This is done through the development of a framework model, which is applicable to nonpolar systems as well as to highly nonideal systems with strong specific interactions, to systems of small molecules as well as to polymers, glasses, and gels, to liquids as well as to vapors and supercritical systems, and to homogeneous as well as to inhomogeneous systems. One key characteristic of this equation-of-state model is its capacity to estimate the nonrandom distribution of the free volume in the system. A quasi-thermodynamic approach of inhomogeneous systems is used for modeling the fluid-fluid interface. The present model is referred to as the nonrandom hydrogen-bonding model. The key differences between this model and the previous quasi-chemical hydrogen-bonding model are the following: (1) The combinatorial term is replaced by the generalized Staverman term. (2) The nonrandomness factor is also generalized. Two alternative expressions are presented in this work. (3) The shape factor, s, is no longer an adjustable parameter. It is set equal to the UNIFAC q/r ratio and obtained from the corresponding UNIFAC compilations in the literature. (4) A most recent quasi-thermodynamic approach is used for the fluid-fluid interface. In the first part of this series of papers, the model is applied for the estimation of basic thermodynamic properties of pure fluids, such as vapor pressures, orthobaric densities, heats of vaporization, surface tensions, and glass transition temperatures.

UR - http://www.scopus.com/inward/record.url?scp=4644307332&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=4644307332&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:4644307332

VL - 43

SP - 6592

EP - 6606

JO - Industrial and Engineering Chemistry Research

JF - Industrial and Engineering Chemistry Research

SN - 0888-5885

IS - 20

ER -