Title of article :
Density functional theory for calculating surface tensions with a simple renormalization formalism for the critical point
Author/Authors :
Tang، نويسنده , , Xiaohua and Gross، نويسنده , , Joachim، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2010
Pages :
8
From page :
735
To page :
742
Abstract :
The calculation of interfacial properties, such as the surface tension, from the density functional theory suffers from the overestimation of the critical temperature of all classical Helmholtz energy functionals. A Helmholtz energy functional is here proposed, where the long-range density fluctuations leading to the universal critical scaling behavior are accounted for using a renormalization group theory. The appeal of the approach is its simple implementation, where the renormalization is treated in a local density approximation (LDA). The model is almost exact at the critical point. Away from the critical point, the model reduces to the perturbed chain statistical associated fluid theory (PC-SAFT) equation of state. The conventional PC-SAFT pure component parameters are supplemented with a single substance-specific renormalization parameter, which is adjusted to reproduce the bulk phase critical temperature. The surface tension is obtained with excellent agreement to experimental data for some non-polar and moderately polar substances (alkanes, ethers, acetates and aromatic substances) up to the critical point.
Keywords :
Surface Tension , Renormalization group theory , Density functional theory , PC-SAFT , critical point , Phase equilibria , interfacial properties
Journal title :
Journal of Supercritical Fluids
Serial Year :
2010
Journal title :
Journal of Supercritical Fluids
Record number :
1423024
Link To Document :
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