### Abstract

In this work, the phenomenon of double retrograde vaporization (DRV) is simulated using the Peng-Robinson equation of state with the classical mixing rules and several combining rules for the cross-energy and cross-co-volume parameters. The binary interaction parameters are set equal to zero in all cases, i.e., the calculations are entirely predictive. An interesting conclusion is that the predictions using the classical combining rules (geometric mean rule for a_{ij} and arithmetic mean rule for b_{ij}) provide the best agreement with the experimental data for all the systems tested: methane + n-butane, methane + n-pentane, ethane + limonene, and ethane + linalool. Another interesting observation is that several combining rules for b _{ij}, other than the arithmetic mean rule, predict the existence of three phases in equilibrium in a very narrow temperature range close to the critical temperature of methane in the methane + n-pentane system, even though, literature data indicates that n-hexane is the first n-alkane to present partial liquid phase immiscibility with methane.

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

Pages (from-to) | 1-8 |

Number of pages | 8 |

Journal | Fluid Phase Equilibria |

Volume | 230 |

Issue number | 1-2 |

DOIs | |

Publication status | Published - Mar 2005 |

Externally published | Yes |

### Fingerprint

### Keywords

- Combining rule
- Dew point
- Equation of state
- Retrograde vaporization
- Vapor-liquid equilibrium

### ASJC Scopus subject areas

- Fluid Flow and Transfer Processes
- Physical and Theoretical Chemistry

### Cite this

**Effect of combining rules for cubic equations of state on the prediction of double retrograde vaporization.** / Alfradique, Marcelo F.; Castier, Marcelo.

Research output: Contribution to journal › Article

*Fluid Phase Equilibria*, vol. 230, no. 1-2, pp. 1-8. https://doi.org/10.1016/j.fluid.2004.10.009

}

TY - JOUR

T1 - Effect of combining rules for cubic equations of state on the prediction of double retrograde vaporization

AU - Alfradique, Marcelo F.

AU - Castier, Marcelo

PY - 2005/3

Y1 - 2005/3

N2 - In this work, the phenomenon of double retrograde vaporization (DRV) is simulated using the Peng-Robinson equation of state with the classical mixing rules and several combining rules for the cross-energy and cross-co-volume parameters. The binary interaction parameters are set equal to zero in all cases, i.e., the calculations are entirely predictive. An interesting conclusion is that the predictions using the classical combining rules (geometric mean rule for aij and arithmetic mean rule for bij) provide the best agreement with the experimental data for all the systems tested: methane + n-butane, methane + n-pentane, ethane + limonene, and ethane + linalool. Another interesting observation is that several combining rules for b ij, other than the arithmetic mean rule, predict the existence of three phases in equilibrium in a very narrow temperature range close to the critical temperature of methane in the methane + n-pentane system, even though, literature data indicates that n-hexane is the first n-alkane to present partial liquid phase immiscibility with methane.

AB - In this work, the phenomenon of double retrograde vaporization (DRV) is simulated using the Peng-Robinson equation of state with the classical mixing rules and several combining rules for the cross-energy and cross-co-volume parameters. The binary interaction parameters are set equal to zero in all cases, i.e., the calculations are entirely predictive. An interesting conclusion is that the predictions using the classical combining rules (geometric mean rule for aij and arithmetic mean rule for bij) provide the best agreement with the experimental data for all the systems tested: methane + n-butane, methane + n-pentane, ethane + limonene, and ethane + linalool. Another interesting observation is that several combining rules for b ij, other than the arithmetic mean rule, predict the existence of three phases in equilibrium in a very narrow temperature range close to the critical temperature of methane in the methane + n-pentane system, even though, literature data indicates that n-hexane is the first n-alkane to present partial liquid phase immiscibility with methane.

KW - Combining rule

KW - Dew point

KW - Equation of state

KW - Retrograde vaporization

KW - Vapor-liquid equilibrium

UR - http://www.scopus.com/inward/record.url?scp=17644388161&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=17644388161&partnerID=8YFLogxK

U2 - 10.1016/j.fluid.2004.10.009

DO - 10.1016/j.fluid.2004.10.009

M3 - Article

VL - 230

SP - 1

EP - 8

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

IS - 1-2

ER -