Correlation of phase equilibria by new activity coefficient model

Yoshio Iwai; Ryosuke Seki; Yoshihiro Tanaka

doi:10.1016/j.fluid.2019.01.023

Correlation of phase equilibria by new activity coefficient model

Yoshio Iwai, Ryosuke Seki, Yoshihiro Tanaka

Molecular and Biochemical Systems Engineering

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

1 Citation (Scopus)

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 language	English
Pages (from-to)	62-71
Number of pages	10
Journal	Fluid Phase Equilibria
Volume	488
DOIs	https://doi.org/10.1016/j.fluid.2019.01.023
Publication status	Published - Jun 1 2019

All Science Journal Classification (ASJC) codes

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

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title = "Correlation of phase equilibria by new activity coefficient model",

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 . ",

author = "Yoshio Iwai and Ryosuke Seki and Yoshihiro Tanaka",

year = "2019",

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AU - Iwai, Yoshio

AU - Seki, Ryosuke

AU - Tanaka, Yoshihiro

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