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 | |
| Publication status | Published - Jun 1 2019 |
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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 journal › Article
}
TY - JOUR
T1 - Correlation of phase equilibria by new activity coefficient model
AU - Iwai, Yoshio
AU - Seki, Ryosuke
AU - Tanaka, Yoshihiro
PY - 2019/6/1
Y1 - 2019/6/1
N2 - 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 .
AB - 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 .
UR - http://www.scopus.com/inward/record.url?scp=85061105935&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85061105935&partnerID=8YFLogxK
U2 - 10.1016/j.fluid.2019.01.023
DO - 10.1016/j.fluid.2019.01.023
M3 - Article
AN - SCOPUS:85061105935
VL - 488
SP - 62
EP - 71
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
ER -