A priori predictions of critical loci from the combined use of PRSV equation of state and the COSMO-SAC model through the MHV1 mixing rule

Yi Shu Tai; Meng Ting Hsieh; Ming Tsung Lee; David Shan Hill Wong; Shiang Tai Lin

doi:10.1016/j.fluid.2011.06.004

A priori predictions of critical loci from the combined use of PRSV equation of state and the COSMO-SAC model through the MHV1 mixing rule

Yi Shu Tai
, Meng Ting Hsieh
, Ming Tsung Lee
, David Shan Hill Wong
, Shiang Tai Lin

Department of Chemical Engineering and Biotechnology

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

2 Scopus citations

Abstract

In this study we examine the prediction of critical points in fluid mixtures from the Stryjek-Vera version of the Peng-Robinson equation of state (PRSV EOS) combined with the COSMO-SAC liquid activity coefficient model (LM) through the modified first order Huron-Vidal (MHV1) mixing rule. This approach requires input of only pure component properties, such as the critical properties and acentric factor. No binary interaction parameter or experimental data on vapor-liquid or liquid-liquid equilibrium is needed. Six different types of binary mixtures are studied, including alkane/alkane, ketone/alkane, alkanol/alkane, alkanol/aromatic, alkanol/alkanol, and water/alkane mixtures. In general, the predicted critical loci are in semi-quantitative to quantitative agreement with experiments. The mean absolute relative errors are found to be 2.99% for critical temperature and 11.22% for critical pressure. Therefore, this approach (PRSV. +. MHV1. +. COSMOSAC) could provide reasonable a priori predictions of critical loci without the use of any experimental data of the mixture.

Original language	English
Pages (from-to)	25-34
Number of pages	10
Journal	Fluid Phase Equilibria
Volume	308
Issue number	1-2
DOIs	https://doi.org/10.1016/j.fluid.2011.06.004
State	Published - 25 Sep 2011

Bibliographical note

Funding Information:
This work was partially supported by grants from the National Science Council of Taiwan ( NSC 98-2221-E-002-087-MY3 ). The computation resources from the National Center for High-Performance Computing of Taiwan and the Computing and Information Networking Center of the National Taiwan University are acknowledged.

Keywords

COSMO-SAC
Critical phenomena
Equations of state
Excess free energy
Mixing rules

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10.1016/j.fluid.2011.06.004

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title = "A priori predictions of critical loci from the combined use of PRSV equation of state and the COSMO-SAC model through the MHV1 mixing rule",

abstract = "In this study we examine the prediction of critical points in fluid mixtures from the Stryjek-Vera version of the Peng-Robinson equation of state (PRSV EOS) combined with the COSMO-SAC liquid activity coefficient model (LM) through the modified first order Huron-Vidal (MHV1) mixing rule. This approach requires input of only pure component properties, such as the critical properties and acentric factor. No binary interaction parameter or experimental data on vapor-liquid or liquid-liquid equilibrium is needed. Six different types of binary mixtures are studied, including alkane/alkane, ketone/alkane, alkanol/alkane, alkanol/aromatic, alkanol/alkanol, and water/alkane mixtures. In general, the predicted critical loci are in semi-quantitative to quantitative agreement with experiments. The mean absolute relative errors are found to be 2.99\% for critical temperature and 11.22\% for critical pressure. Therefore, this approach (PRSV. +. MHV1. +. COSMOSAC) could provide reasonable a priori predictions of critical loci without the use of any experimental data of the mixture.",

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A priori predictions of critical loci from the combined use of PRSV equation of state and the COSMO-SAC model through the MHV1 mixing rule

Abstract

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Keywords

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