### Abstract

An extension of a recently proposed method for the calculation of the spinodals in pure fluid systems from the interfacial properties is elaborated, which requires the density profile as only input. The foundation of this approach is the so-called Fuchs-transformation which gives an estimate for the tangential pressure profile from the density profile. Using molecular dynamics simulation data for argon and carbon dioxide as well as lattice Boltzmann simulation data for the argon-like Shan-Chen fluid, the accuracy of the approach is analyzed. The Fuchs-transformation is qualitative, however it is possible to estimate the temperature-density projection of the spinodal. Depending on the underlying correlation function for the interfacial density profile reasonable results are obtained for the liquid and the vapor spinodal. The advantage of this method is that equilibrium data can be used to estimate the spinodal which is experimentally impossible to access because it is a highly non-equilibrium property. In the final consequence of this approach only the coexistence vapor and liquid densities are required to estimate the temperature-density projection of the spinodals.

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

Pages (from-to) | 31-37 |

Number of pages | 7 |

Journal | Fluid Phase Equilibria |

Volume | 284 |

Issue number | 1 |

DOIs | |

Publication status | Published - Oct 15 2009 |

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### Keywords

- Explosive boiling
- Limit of overheating
- Pressure tensor
- Stability limits
- Surface tension
- Vapor-liquid interface

### ASJC Scopus subject areas

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

### Cite this

*Fluid Phase Equilibria*,

*284*(1), 31-37. https://doi.org/10.1016/j.fluid.2009.06.007

**Estimation of spinodals from the density profile of the vapor-liquid interface.** / Imre, A.; Kraska, T.

Research output: Contribution to journal › Article

*Fluid Phase Equilibria*, vol. 284, no. 1, pp. 31-37. https://doi.org/10.1016/j.fluid.2009.06.007

}

TY - JOUR

T1 - Estimation of spinodals from the density profile of the vapor-liquid interface

AU - Imre, A.

AU - Kraska, T.

PY - 2009/10/15

Y1 - 2009/10/15

N2 - An extension of a recently proposed method for the calculation of the spinodals in pure fluid systems from the interfacial properties is elaborated, which requires the density profile as only input. The foundation of this approach is the so-called Fuchs-transformation which gives an estimate for the tangential pressure profile from the density profile. Using molecular dynamics simulation data for argon and carbon dioxide as well as lattice Boltzmann simulation data for the argon-like Shan-Chen fluid, the accuracy of the approach is analyzed. The Fuchs-transformation is qualitative, however it is possible to estimate the temperature-density projection of the spinodal. Depending on the underlying correlation function for the interfacial density profile reasonable results are obtained for the liquid and the vapor spinodal. The advantage of this method is that equilibrium data can be used to estimate the spinodal which is experimentally impossible to access because it is a highly non-equilibrium property. In the final consequence of this approach only the coexistence vapor and liquid densities are required to estimate the temperature-density projection of the spinodals.

AB - An extension of a recently proposed method for the calculation of the spinodals in pure fluid systems from the interfacial properties is elaborated, which requires the density profile as only input. The foundation of this approach is the so-called Fuchs-transformation which gives an estimate for the tangential pressure profile from the density profile. Using molecular dynamics simulation data for argon and carbon dioxide as well as lattice Boltzmann simulation data for the argon-like Shan-Chen fluid, the accuracy of the approach is analyzed. The Fuchs-transformation is qualitative, however it is possible to estimate the temperature-density projection of the spinodal. Depending on the underlying correlation function for the interfacial density profile reasonable results are obtained for the liquid and the vapor spinodal. The advantage of this method is that equilibrium data can be used to estimate the spinodal which is experimentally impossible to access because it is a highly non-equilibrium property. In the final consequence of this approach only the coexistence vapor and liquid densities are required to estimate the temperature-density projection of the spinodals.

KW - Explosive boiling

KW - Limit of overheating

KW - Pressure tensor

KW - Stability limits

KW - Surface tension

KW - Vapor-liquid interface

UR - http://www.scopus.com/inward/record.url?scp=67650998482&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=67650998482&partnerID=8YFLogxK

U2 - 10.1016/j.fluid.2009.06.007

DO - 10.1016/j.fluid.2009.06.007

M3 - Article

AN - SCOPUS:67650998482

VL - 284

SP - 31

EP - 37

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

IS - 1

ER -