Estimation of surface tension of pure fluids using the gradient theory

Pérez-López, J.H.; González-Ortiz, Luis J.; Leiva, Miguel A.; Puig, J. E.

doi:10.1002/aic.690380512

Cited by 25 publications

(19 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Such a combination of the gradient theory with the PR-EOS was originally presented by Carey et al [13] and since was adopted several times in the literature [13][14][15][17][18][19][20][21][22][23]33,37]. The Peng-Robinson equation of state is expressed as:…”

Section: Free Energy Density and Vlementioning

confidence: 99%

Modelling of the surface tension of binary and ternary mixtures with the gradient theory of fluid interfaces

Miqueu

Mendiboure

Graciaa

et al. 2004

Fluid Phase Equilibria

157

177

View full text Add to dashboard Cite

Section: Free Energy Density and Vlementioning

confidence: 99%

Modelling of the surface tension of binary and ternary mixtures with the gradient theory of fluid interfaces

Miqueu

Mendiboure

Graciaa

et al. 2004

Fluid Phase Equilibria

157

177

View full text Add to dashboard Cite

“…Although this empirical expression is very accurate, it involves three different compound-specific parameters which are known only for the compounds analyzed. Lopez-Perez et al (1992) used the gradient theory to predict the surface tensions of nonpolar, qadrupolar, polar, and nonpolar. Their predictions are good, however, the absolute average percent deviations observed are rather large for all the compounds that they investigated.…”

Section: Developmentmentioning

confidence: 99%

Surface tension prediction for pure fluids

1996

View full text Add to dashboard Cite

In this paper we propose the following expression for surface tension of organic compounds:(1-T r ) 0.37. T r . Exp(0.30066/T r + 0.86442 . T r9 )In this equation  l and  v are the molar densities of liquid and vapor, respectively, T r =T/T c , Po is a temperature-independent compound-dependent constant similar to the Sugden's parachor. This new expression, originally derived from the statistical-mechanics is shown to represent the experimental surface tension data of 94 different organic compounds within 1.05 AAD%. We also propose

show abstract

“…Usually, however, required direct correlation functions are unavailable for the conditions and components of interest. Therefore, modeling expressions for the influence parameter have been developed using pure fluid interface calculations [65,[73][74][75]. Such expressions demonstrated excellent results for pure fluid surface tension calculations and were also successfully used for modeling of multi-component vapor-liquid interface structures.…”

Section: Introductionmentioning

confidence: 98%

Gradient Theory simulations of pure fluid interfaces using a generalized expression for influence parameters and a Helmholtz energy equation of state for fundamentally consistent two-phase calculations

Dahms

2015

Journal of Colloid and Interface Science

View full text Add to dashboard Cite

The fidelity of Gradient Theory simulations depends on the accuracy of saturation properties and influence parameters, and require equations of state (EoS) which exhibit a fundamentally consistent behavior in the two-phase regime. Widely applied multi-parameter EoS, however, are generally invalid inside this region. Hence, they may not be fully suitable for application in concert with Gradient Theory despite their ability to accurately predict saturation properties. The commonly assumed temperature-dependence of pure component influence parameters usually restricts their validity to subcritical temperature regimes. This may distort predictions for general multi-component interfaces where temperatures often exceed the critical temperature of vapor phase components. Then, the calculation of influence parameters is not well defined. In this paper, one of the first studies is presented in which Gradient Theory is combined with a next-generation Helmholtz energy EoS which facilitates fundamentally consistent calculations over the entire two-phase regime. Illustrated on pentafluoroethane as an example, reference simulations using this method are performed. They demonstrate the significance of such high-accuracy and fundamentally consistent calculations for the computation of interfacial properties. These reference simulations are compared to corresponding results from cubic PR EoS, widely-applied in combination with Gradient Theory, and mBWR EoS. The analysis reveals that neither of those two methods succeeds to consistently capture the qualitative distribution of obtained key thermodynamic properties in Gradient Theory. Furthermore, a generalized expression of the pure component influence parameter is presented. This development is informed by its fundamental definition based on the direct correlation function of the homogeneous fluid and by presented high-fidelity simulations of interfacial density profiles. The new model preserves the accuracy of previous temperature-dependent expressions, remains well-defined at supercritical temperatures, and is fully suitable for calculations of general multi-component two-phase interfaces.

show abstract

Estimation of surface tension of pure fluids using the gradient theory

Cited by 25 publications

References 23 publications

Modelling of the surface tension of binary and ternary mixtures with the gradient theory of fluid interfaces

Modelling of the surface tension of binary and ternary mixtures with the gradient theory of fluid interfaces

Surface tension prediction for pure fluids

Gradient Theory simulations of pure fluid interfaces using a generalized expression for influence parameters and a Helmholtz energy equation of state for fundamentally consistent two-phase calculations

Contact Info

Product

Resources

About