Correlation of phase equilibria by new activity coefficient model

Yoshio Iwai, Ryosuke Seki, Yoshihiro Tanaka

Research output: Contribution to journalArticle

Abstract

Iwai et al. proposed a new model for activity coefficients in the previous work [Y. Iwai, Fluid Phase Equilib. 465 (2018) 24–33]. In this work, the number of interactions for Lennard-Jones fluids in liquid phase was calculated by molecular dynamics simulation to check the validity of the assumptions in the new model. The calculated results show that the number of interactions per molecule depends on partner molecules and concentrations, and the assumptions are reasonable. The new model was applied to correlate the activity coefficients for the real systems in which the activity coefficients exceptionally increase or decrease in the dilute regions. The vapor-liquid equilibria for hydrocarbon + alcohol systems were calculated by combining an equation of state with excess Gibbs free energy (G E ) mixing rules. It is observed that the calculated results of vapor-liquid equilibria are improved by using the new model for G E .

Original languageEnglish
Pages (from-to)62-71
Number of pages10
JournalFluid Phase Equilibria
Volume488
DOIs
Publication statusPublished - Jun 1 2019

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Activity coefficients
Phase equilibria
liquid-vapor equilibrium
Gibbs free energy
coefficients
Molecules
Fluids
fluids
Hydrocarbons
Equations of state
Molecular dynamics
molecules
liquid phases
alcohols
Alcohols
equations of state
hydrocarbons
interactions
molecular dynamics
Computer simulation

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Correlation of phase equilibria by new activity coefficient model. / Iwai, Yoshio; Seki, Ryosuke; Tanaka, Yoshihiro.

In: Fluid Phase Equilibria, Vol. 488, 01.06.2019, p. 62-71.

Research output: Contribution to journalArticle

Iwai, Yoshio ; Seki, Ryosuke ; Tanaka, Yoshihiro. / Correlation of phase equilibria by new activity coefficient model. In: Fluid Phase Equilibria. 2019 ; Vol. 488. pp. 62-71.
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