Dispersion activity coefficient models. Part 3: A topology preserving group contribution model

Gerard J.P. Krooshof; Remco Tuinier; Gijsbertus de With

doi:10.1016/j.fluid.2021.113097

Dispersion activity coefficient models. Part 3: A topology preserving group contribution model

Gerard J.P. Krooshof (Corresponding author), Remco Tuinier, Gijsbertus de With

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

2 Citations (Scopus)

96 Downloads (Pure)

Abstract

The previously developed dispersion activity coefficient model (ACM) is extended from a molecular to a group contribution (GC) model providing results of equal accuracy as the molecular model. Contrary to other GC-ACMs the presented GC-ACM preserves the topology information of each molecule in the mixture. Therefore, in contrast to DISQUAC, UNIFAC or COSMOSAC, where the topology is eliminated by the assignment of groups or the construction of sigma-profiles, this new methodology makes it possible to quantify differences in phase behavior between isomers in a multicomponent mixture.

Original language	English
Article number	113097
Number of pages	9
Journal	Fluid Phase Equilibria
Volume	544-545
DOIs	https://doi.org/10.1016/j.fluid.2021.113097
Publication status	Published - 15 Sept 2021

Bibliographical note

Publisher Copyright:
© 2021 Elsevier B.V.

Keywords

Dispersion
Group contribution activity coefficient model
Occupation number
Topology theory

Access to Document

10.1016/j.fluid.2021.113097

published versionFinal published version, 1.09 MBLicence: TAVERNE

Cite this

@article{93e64b57bdba453a94d3d458e7d5b4b7,

title = "Dispersion activity coefficient models. Part 3: A topology preserving group contribution model",

abstract = "The previously developed dispersion activity coefficient model (ACM) is extended from a molecular to a group contribution (GC) model providing results of equal accuracy as the molecular model. Contrary to other GC-ACMs the presented GC-ACM preserves the topology information of each molecule in the mixture. Therefore, in contrast to DISQUAC, UNIFAC or COSMOSAC, where the topology is eliminated by the assignment of groups or the construction of sigma-profiles, this new methodology makes it possible to quantify differences in phase behavior between isomers in a multicomponent mixture.",

keywords = "Dispersion, Group contribution activity coefficient model, Occupation number, Topology theory",

author = "Krooshof, {Gerard J.P.} and Remco Tuinier and {de With}, Gijsbertus",

note = "Publisher Copyright: {\textcopyright} 2021 Elsevier B.V.",

year = "2021",

month = sep,

day = "15",

doi = "10.1016/j.fluid.2021.113097",

language = "English",

volume = "544-545",

journal = "Fluid Phase Equilibria",

issn = "0378-3812",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Dispersion activity coefficient models. Part 3

T2 - A topology preserving group contribution model

AU - Krooshof, Gerard J.P.

AU - Tuinier, Remco

AU - de With, Gijsbertus

PY - 2021/9/15

Y1 - 2021/9/15

N2 - The previously developed dispersion activity coefficient model (ACM) is extended from a molecular to a group contribution (GC) model providing results of equal accuracy as the molecular model. Contrary to other GC-ACMs the presented GC-ACM preserves the topology information of each molecule in the mixture. Therefore, in contrast to DISQUAC, UNIFAC or COSMOSAC, where the topology is eliminated by the assignment of groups or the construction of sigma-profiles, this new methodology makes it possible to quantify differences in phase behavior between isomers in a multicomponent mixture.

AB - The previously developed dispersion activity coefficient model (ACM) is extended from a molecular to a group contribution (GC) model providing results of equal accuracy as the molecular model. Contrary to other GC-ACMs the presented GC-ACM preserves the topology information of each molecule in the mixture. Therefore, in contrast to DISQUAC, UNIFAC or COSMOSAC, where the topology is eliminated by the assignment of groups or the construction of sigma-profiles, this new methodology makes it possible to quantify differences in phase behavior between isomers in a multicomponent mixture.

KW - Dispersion

KW - Group contribution activity coefficient model

KW - Occupation number

KW - Topology theory

UR - http://www.scopus.com/inward/record.url?scp=85109187417&partnerID=8YFLogxK

U2 - 10.1016/j.fluid.2021.113097

DO - 10.1016/j.fluid.2021.113097

M3 - Article

AN - SCOPUS:85109187417

SN - 0378-3812

VL - 544-545

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

M1 - 113097

ER -

Dispersion activity coefficient models. Part 3: A topology preserving group contribution model

Abstract

Bibliographical note

Keywords

Access to Document

Other files and links

Fingerprint

Cite this