### Abstract

The phase equilibria for the mixtures containing water, hydrocarbons and alcohols at high temperatures and pressures were predicted by a cubic equation of state with an excess Gibbs free energy (G^{E}) type mixing rule using information from the conductor-like screening model for real solvents (COSMO-RS) method. The systems predicted were water + hydrocarbon, water + alcohol, hydrocarbon + alcohol binary systems and water + hydrocarbon + hydrocarbon and water + hydrocarbon + alcohol ternary systems. COSMO-RS method was used to calculate activity coefficients of the mixtures. UNIQUAC equation was adopted as an activity coefficient model in G^{E} type mixing rule. The interaction parameters in UNIQUAC equation were determined with the activity coefficients calculated by COSMO-RS method. The modified Huron-Vidal mixing rule (MHV1) and a modified Soave-Redlich-Kwong (MSRK) equation of state were chosen as the G^{E} type mixing rule and the cubic equation of state, respectively. Further, the MHV1 mixing rule was modified to apply in high temperature regions. It was found that the prediction method proposed here can represent the phase behavior of the mixtures containing water, hydrocarbons and alcohols at high temperatures and pressures. The predicted results are compared with those calculated by a predictive Soave-Redlich-Kwong (PSRK) equation of state. The predicted results in this work are more accurate than those calculated by PSRK equation of state.

Original language | English |
---|---|

Pages (from-to) | 183-192 |

Number of pages | 10 |

Journal | Fluid Phase Equilibria |

Volume | 243 |

Issue number | 1-2 |

DOIs | |

Publication status | Published - May 10 2006 |

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### All Science Journal Classification (ASJC) codes

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

### Cite this

^{E}type mixing rule based on COSMO-RS.

*Fluid Phase Equilibria*,

*243*(1-2), 183-192. https://doi.org/10.1016/j.fluid.2006.03.007

**Prediction of phase equilibria for mixtures containing water, hydrocarbons and alcohols at high temperatures and pressures by cubic equation of state with G ^{E} type mixing rule based on COSMO-RS.** / Shimoyama, Yusuke; Iwai, Yoshio; Takada, Satoshi; Arai, Yasuhiko; Tsuji, Tomoya; Hiaki, Toshihiko.

Research output: Contribution to journal › Article

^{E}type mixing rule based on COSMO-RS',

*Fluid Phase Equilibria*, vol. 243, no. 1-2, pp. 183-192. https://doi.org/10.1016/j.fluid.2006.03.007

^{E}type mixing rule based on COSMO-RS. Fluid Phase Equilibria. 2006 May 10;243(1-2):183-192. https://doi.org/10.1016/j.fluid.2006.03.007

}

TY - JOUR

T1 - Prediction of phase equilibria for mixtures containing water, hydrocarbons and alcohols at high temperatures and pressures by cubic equation of state with GE type mixing rule based on COSMO-RS

AU - Shimoyama, Yusuke

AU - Iwai, Yoshio

AU - Takada, Satoshi

AU - Arai, Yasuhiko

AU - Tsuji, Tomoya

AU - Hiaki, Toshihiko

PY - 2006/5/10

Y1 - 2006/5/10

N2 - The phase equilibria for the mixtures containing water, hydrocarbons and alcohols at high temperatures and pressures were predicted by a cubic equation of state with an excess Gibbs free energy (GE) type mixing rule using information from the conductor-like screening model for real solvents (COSMO-RS) method. The systems predicted were water + hydrocarbon, water + alcohol, hydrocarbon + alcohol binary systems and water + hydrocarbon + hydrocarbon and water + hydrocarbon + alcohol ternary systems. COSMO-RS method was used to calculate activity coefficients of the mixtures. UNIQUAC equation was adopted as an activity coefficient model in GE type mixing rule. The interaction parameters in UNIQUAC equation were determined with the activity coefficients calculated by COSMO-RS method. The modified Huron-Vidal mixing rule (MHV1) and a modified Soave-Redlich-Kwong (MSRK) equation of state were chosen as the GE type mixing rule and the cubic equation of state, respectively. Further, the MHV1 mixing rule was modified to apply in high temperature regions. It was found that the prediction method proposed here can represent the phase behavior of the mixtures containing water, hydrocarbons and alcohols at high temperatures and pressures. The predicted results are compared with those calculated by a predictive Soave-Redlich-Kwong (PSRK) equation of state. The predicted results in this work are more accurate than those calculated by PSRK equation of state.

AB - The phase equilibria for the mixtures containing water, hydrocarbons and alcohols at high temperatures and pressures were predicted by a cubic equation of state with an excess Gibbs free energy (GE) type mixing rule using information from the conductor-like screening model for real solvents (COSMO-RS) method. The systems predicted were water + hydrocarbon, water + alcohol, hydrocarbon + alcohol binary systems and water + hydrocarbon + hydrocarbon and water + hydrocarbon + alcohol ternary systems. COSMO-RS method was used to calculate activity coefficients of the mixtures. UNIQUAC equation was adopted as an activity coefficient model in GE type mixing rule. The interaction parameters in UNIQUAC equation were determined with the activity coefficients calculated by COSMO-RS method. The modified Huron-Vidal mixing rule (MHV1) and a modified Soave-Redlich-Kwong (MSRK) equation of state were chosen as the GE type mixing rule and the cubic equation of state, respectively. Further, the MHV1 mixing rule was modified to apply in high temperature regions. It was found that the prediction method proposed here can represent the phase behavior of the mixtures containing water, hydrocarbons and alcohols at high temperatures and pressures. The predicted results are compared with those calculated by a predictive Soave-Redlich-Kwong (PSRK) equation of state. The predicted results in this work are more accurate than those calculated by PSRK equation of state.

UR - http://www.scopus.com/inward/record.url?scp=33747811545&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33747811545&partnerID=8YFLogxK

U2 - 10.1016/j.fluid.2006.03.007

DO - 10.1016/j.fluid.2006.03.007

M3 - Article

AN - SCOPUS:33747811545

VL - 243

SP - 183

EP - 192

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

IS - 1-2

ER -