Measurement and modelling of hydrogen bonding in 1-alkanol plus n-alkane binary mixtures

Nicolas von Solms; Lars Jensen; Jonas L. Kofod; Michael Locht Michelsen; Georgios Kontogeorgis

doi:10.1016/j.fluid.2007.05.004

Measurement and modelling of hydrogen bonding in 1-alkanol plus n-alkane binary mixtures

Nicolas von Solms, Lars Jensen, Jonas L. Kofod, Michael Locht Michelsen, Georgios Kontogeorgis

Research output: Contribution to journal › Conference article › Research › peer-review

Abstract

Two equations of state (simplified PC-SAFT and CPA) are used to predict the monomer fraction of 1-alkanols in binary mixtures with n-alkanes. It is found that the choice of parameters and association schemes significantly affects the ability of a model to predict hydrogen bonding in mixtures, even though pure-component liquid densities and vapour pressures are predicted equally accurately for the associating compound. As was the case in the study of pure components, there exists some confusion in the literature about the correct interpretation and comparison of experimental data and theoretical studies, which is clarified in the present work. New hydrogen bonding data based on infrared spectroscopy are reported for seven binary mixtures of alcohols and alkanes. (C) 2007 Elsevier B.V. All rights reserved.

Original language	English
Journal	Fluid Phase Equilibria
Volume	261
Issue number	1-2
Pages (from-to)	272-280
ISSN	0378-3812
DOIs	https://doi.org/10.1016/j.fluid.2007.05.004
Publication status	Published - 2007
Event	11th International Conference on Propeties and Phase Equilibria for Product and Process Design Crete - Crete, Greece Duration: 20 May 2007 → 25 May 2007 Conference number: 11

Conference

Conference	11th International Conference on Propeties and Phase Equilibria for Product and Process Design Crete
Number	11
Country/Territory	Greece
City	Crete
Period	20/05/2007 → 25/05/2007

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title = "Measurement and modelling of hydrogen bonding in 1-alkanol plus n-alkane binary mixtures",

abstract = "Two equations of state (simplified PC-SAFT and CPA) are used to predict the monomer fraction of 1-alkanols in binary mixtures with n-alkanes. It is found that the choice of parameters and association schemes significantly affects the ability of a model to predict hydrogen bonding in mixtures, even though pure-component liquid densities and vapour pressures are predicted equally accurately for the associating compound. As was the case in the study of pure components, there exists some confusion in the literature about the correct interpretation and comparison of experimental data and theoretical studies, which is clarified in the present work. New hydrogen bonding data based on infrared spectroscopy are reported for seven binary mixtures of alcohols and alkanes. (C) 2007 Elsevier B.V. All rights reserved.",

author = "{von Solms}, Nicolas and Lars Jensen and Kofod, {Jonas L.} and Michelsen, {Michael Locht} and Georgios Kontogeorgis",

year = "2007",

doi = "10.1016/j.fluid.2007.05.004",

language = "English",

volume = "261",

pages = "272--280",

journal = "Fluid Phase Equilibria",

issn = "0378-3812",

publisher = "Elsevier",

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T1 - Measurement and modelling of hydrogen bonding in 1-alkanol plus n-alkane binary mixtures

AU - von Solms, Nicolas

AU - Jensen, Lars

AU - Kofod, Jonas L.

AU - Michelsen, Michael Locht

AU - Kontogeorgis, Georgios

N1 - Conference code: 11

PY - 2007

Y1 - 2007

N2 - Two equations of state (simplified PC-SAFT and CPA) are used to predict the monomer fraction of 1-alkanols in binary mixtures with n-alkanes. It is found that the choice of parameters and association schemes significantly affects the ability of a model to predict hydrogen bonding in mixtures, even though pure-component liquid densities and vapour pressures are predicted equally accurately for the associating compound. As was the case in the study of pure components, there exists some confusion in the literature about the correct interpretation and comparison of experimental data and theoretical studies, which is clarified in the present work. New hydrogen bonding data based on infrared spectroscopy are reported for seven binary mixtures of alcohols and alkanes. (C) 2007 Elsevier B.V. All rights reserved.

AB - Two equations of state (simplified PC-SAFT and CPA) are used to predict the monomer fraction of 1-alkanols in binary mixtures with n-alkanes. It is found that the choice of parameters and association schemes significantly affects the ability of a model to predict hydrogen bonding in mixtures, even though pure-component liquid densities and vapour pressures are predicted equally accurately for the associating compound. As was the case in the study of pure components, there exists some confusion in the literature about the correct interpretation and comparison of experimental data and theoretical studies, which is clarified in the present work. New hydrogen bonding data based on infrared spectroscopy are reported for seven binary mixtures of alcohols and alkanes. (C) 2007 Elsevier B.V. All rights reserved.

U2 - 10.1016/j.fluid.2007.05.004

DO - 10.1016/j.fluid.2007.05.004

M3 - Conference article

SN - 0378-3812

VL - 261

SP - 272

EP - 280

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

IS - 1-2

T2 - 11th International Conference on Propeties and Phase Equilibria for Product and Process Design Crete

Y2 - 20 May 2007 through 25 May 2007

ER -

Measurement and modelling of hydrogen bonding in 1-alkanol plus n-alkane binary mixtures

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