Vapor-liquid equilibrium calculations of pure compounds from a hard-sphere-chain equation of state: The structure effect

In Ha Kim, Jung Jin Choi, Young Chan Bae

Research output: Contribution to journalArticle

Abstract

An equation of state for pure fluids including hydrocarbons such as chain-like molecules and ring compounds, alcohols and ketones is developed by combining a reference equation for hard-sphere-chain fluids established by Hu et al. and perturbation term proposed by Sadowski. This perturbation equation, however, is obtained by a rough approximation and therefore, only can be admitted by introducing another model parameter that scales the non-ideal behavior of several types of fluids. In this study, the structure parameter, ζKB, is introduced and determined according to the type of molecular structure and intermolecular forces. We examine the proposed model to various chemical structures of fluids such as normal alkanes, cycloalkanes, aromatic rings, ketones, and alcohols. Theoretical calculations for the vapor-liquid equilibria of pure fluids show good agreement with the experimental data. Each chemical structure has its own values of ζKB.

Original languageEnglish
Pages (from-to)405-412
Number of pages8
JournalChemical Physics
Volume324
Issue number2-3
DOIs
StatePublished - 2006 May 31

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liquid-vapor equilibrium
Equations of state
Phase equilibria
equations of state
Fluids
fluids
Ketones
ketones
alcohols
Cycloparaffins
Alcohols
perturbation
Alkanes
intermolecular forces
rings
Hydrocarbons
Molecular structure
alkanes
molecular structure
hydrocarbons

Keywords

  • Equation of state
  • Hard-sphere chain
  • Vapor-liquid equilibria

Cite this

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Vapor-liquid equilibrium calculations of pure compounds from a hard-sphere-chain equation of state : The structure effect. / Kim, In Ha; Choi, Jung Jin; Bae, Young Chan.

In: Chemical Physics, Vol. 324, No. 2-3, 31.05.2006, p. 405-412.

Research output: Contribution to journalArticle

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