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primary topic: New measurements and modeling of high pressure thermodynamic properties of glycols

New measurements and modeling of high pressure thermodynamic properties of glycols
type: AcademicArticle
type: Article
abstract: New experimental density data of six glycols, namely ethylene glycol (EG), diethylene glycol (DEG), triethylene glycol (TriEG), tetraethylene glycol (TeEG), pentaethylene glycol (PeEG) and hexaethylene glycol (HeEG), and a polyethyleneglycol (PEG 400) were determined in a wide range of temperatures (283â��363 K) and pressures (0.1â��95) MPa. The experimental density data was first correlated, as function of temperature and pressure, using the modified Tait-Tammann equation, and the derivative properties, such as isobaric thermal expansion coefficients and the isothermal compressibility, were estimated. It is shown that the isobaric thermal expansivity converges to a cross-over point that, although commonly observed for non-associating compounds, is here reported for the first time for the studied glycols. This denotes the presence of hydrogen bonds, mainly dominated by dispersive interactions, breaking and decreasing intermolecular interactions as the temperature and the number of glycols ethoxy groups increase. The study is completed with the modeling of the experimental data using the soft-SAFT equation of state. A molecular model, considering the glycol molecules as LJ chains with one associating site at each of the compounds' end groups (hydroxyl groups) is proposed for all the glycols, allowing the EoS to provide an excellent description of the glycols pVT surface. Additionally, the optimized parameters were correlated with the compound's molecular weight, providing a good prediction of the PEG400 density and the compounds' derivative properties. © 2017 Elsevier B.V.
date: 2017
volume: 436
is part of: Fluid Phase Equilibria
status: peerReviewed
status: published
author list: authors
type: EPrint
type: ArticleEPrint
is part of: repository

Elsevier B.V.
type: Organization

Fluid Phase Equilibria
type: Collection
issn: 03783812

Z.B.M.A. Hanafiah
type: Person
given name: Z.B.M.A.
family name: Hanafiah

K.A. Kurnia
type: Person
given name: K.A.
family name: Kurnia

E.A. Crespo
type: Person
given name: E.A.
family name: Crespo

F. Llovell
type: Person
given name: F.
family name: Llovell

J.A.P. Coutinho
type: Person
given name: J.A.P.
family name: Coutinho

J.M.L. Costa
type: Person
given name: J.M.L.
family name: Costa

P.J. Carvalho
type: Person
given name: P.J.
family name: Carvalho

L.F. Vega
type: Person
given name: L.F.
family name: Vega

M.B. Oliveira
type: Person
given name: M.B.
family name: Oliveira

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primary topic: New measurements and modeling of high pressure thermodynamic properties of glycols