Recent advances with association models for practical applications

Ioannis Tsivintzelis*, Martin Gamel Bjørner, Georgios M. Kontogeorgis

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

79 Downloads (Pure)

Abstract

Association models like Cubic Plus Association (CPA) equation of state and other Statistical Associating Fluid Theory variants have found widespread use, especially over the recent 30 or so years, and this is not limited anymore to universities and researchers. Industry is beginning slowly to adopt such models for some applications and a few of the association models are now provided by commercial simulators. Association models account explicitly for hydrogen bonding (and other complex) phenomena, and for this reason, they are potentially more useful and more successful than traditional models like cubic equations of state and activity coefficient models. Still, for practical applications, all models are judged by their results and these depend on the availability of experimental data, the number and type of adjustable parameters and the performance of the models for phase equilibria and occasionally also for other properties. We will consider four case studies in this work which, will illustrate some of the capabilities and limitations of these association models in different applications. We will offer a ‘model developer’s’ point of view showing in several cases all stages of model development in order to illustrate what worked, what did not and how it was corrected (when possible). The ‘physics’ and ‘application’ aspects of the models will be in all cases discussed. All results will be shown with the CPA equation of state, although we expect that the overall conclusions will be the same for a wide range of association models.
Original languageEnglish
JournalMolecular Physics
Volume116
Issue number15-16
Pages (from-to)1921-1944
ISSN0026-8976
DOIs
Publication statusPublished - 2018

Keywords

  • Association models
  • CPA
  • SAFT
  • Enthalpy
  • Glycols
  • CO2

Cite this

Tsivintzelis, Ioannis ; Bjørner, Martin Gamel ; Kontogeorgis, Georgios M. / Recent advances with association models for practical applications. In: Molecular Physics. 2018 ; Vol. 116, No. 15-16. pp. 1921-1944 .
@article{fd1ec14bce6c44deba16deece7a4f2f0,
title = "Recent advances with association models for practical applications",
abstract = "Association models like Cubic Plus Association (CPA) equation of state and other Statistical Associating Fluid Theory variants have found widespread use, especially over the recent 30 or so years, and this is not limited anymore to universities and researchers. Industry is beginning slowly to adopt such models for some applications and a few of the association models are now provided by commercial simulators. Association models account explicitly for hydrogen bonding (and other complex) phenomena, and for this reason, they are potentially more useful and more successful than traditional models like cubic equations of state and activity coefficient models. Still, for practical applications, all models are judged by their results and these depend on the availability of experimental data, the number and type of adjustable parameters and the performance of the models for phase equilibria and occasionally also for other properties. We will consider four case studies in this work which, will illustrate some of the capabilities and limitations of these association models in different applications. We will offer a ‘model developer’s’ point of view showing in several cases all stages of model development in order to illustrate what worked, what did not and how it was corrected (when possible). The ‘physics’ and ‘application’ aspects of the models will be in all cases discussed. All results will be shown with the CPA equation of state, although we expect that the overall conclusions will be the same for a wide range of association models.",
keywords = "Association models, CPA, SAFT, Enthalpy, Glycols, CO2",
author = "Ioannis Tsivintzelis and Bj{\o}rner, {Martin Gamel} and Kontogeorgis, {Georgios M.}",
year = "2018",
doi = "10.1080/00268976.2018.1465604",
language = "English",
volume = "116",
pages = "1921--1944",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "CRC Press/Balkema",
number = "15-16",

}

Recent advances with association models for practical applications. / Tsivintzelis, Ioannis; Bjørner, Martin Gamel; Kontogeorgis, Georgios M.

In: Molecular Physics, Vol. 116, No. 15-16, 2018, p. 1921-1944 .

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Recent advances with association models for practical applications

AU - Tsivintzelis, Ioannis

AU - Bjørner, Martin Gamel

AU - Kontogeorgis, Georgios M.

PY - 2018

Y1 - 2018

N2 - Association models like Cubic Plus Association (CPA) equation of state and other Statistical Associating Fluid Theory variants have found widespread use, especially over the recent 30 or so years, and this is not limited anymore to universities and researchers. Industry is beginning slowly to adopt such models for some applications and a few of the association models are now provided by commercial simulators. Association models account explicitly for hydrogen bonding (and other complex) phenomena, and for this reason, they are potentially more useful and more successful than traditional models like cubic equations of state and activity coefficient models. Still, for practical applications, all models are judged by their results and these depend on the availability of experimental data, the number and type of adjustable parameters and the performance of the models for phase equilibria and occasionally also for other properties. We will consider four case studies in this work which, will illustrate some of the capabilities and limitations of these association models in different applications. We will offer a ‘model developer’s’ point of view showing in several cases all stages of model development in order to illustrate what worked, what did not and how it was corrected (when possible). The ‘physics’ and ‘application’ aspects of the models will be in all cases discussed. All results will be shown with the CPA equation of state, although we expect that the overall conclusions will be the same for a wide range of association models.

AB - Association models like Cubic Plus Association (CPA) equation of state and other Statistical Associating Fluid Theory variants have found widespread use, especially over the recent 30 or so years, and this is not limited anymore to universities and researchers. Industry is beginning slowly to adopt such models for some applications and a few of the association models are now provided by commercial simulators. Association models account explicitly for hydrogen bonding (and other complex) phenomena, and for this reason, they are potentially more useful and more successful than traditional models like cubic equations of state and activity coefficient models. Still, for practical applications, all models are judged by their results and these depend on the availability of experimental data, the number and type of adjustable parameters and the performance of the models for phase equilibria and occasionally also for other properties. We will consider four case studies in this work which, will illustrate some of the capabilities and limitations of these association models in different applications. We will offer a ‘model developer’s’ point of view showing in several cases all stages of model development in order to illustrate what worked, what did not and how it was corrected (when possible). The ‘physics’ and ‘application’ aspects of the models will be in all cases discussed. All results will be shown with the CPA equation of state, although we expect that the overall conclusions will be the same for a wide range of association models.

KW - Association models

KW - CPA

KW - SAFT

KW - Enthalpy

KW - Glycols

KW - CO2

U2 - 10.1080/00268976.2018.1465604

DO - 10.1080/00268976.2018.1465604

M3 - Journal article

VL - 116

SP - 1921

EP - 1944

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 15-16

ER -