THERMAL SCIENCE

International Scientific Journal

Thermal Science - Online First

Authors of this Paper

External Links

Jing Yan

,

Leqin Peng

,

Ting Ye

online first only

Modeling interfacial properties of multicomponent fluids at high pressures using density gradient theory and Peng-Robinson equation of state

ABSTRACT
The interfacial properties of real systems consisting of complex mixtures are not easily accessible through experimentation. The Density Gradient Theory (DGT) coupled with the Peng-Robinson equation of state (PR-EOS) is applied here to predict the interfacial properties of the mixture, such as interfacial tension, interfacial thickness, and density profile within the interface, both far from and near the critical region. A modified algorithm has been developed to solve DGT equations without the need to select the reference fluid or estimate the domain size by explicitly introducing the time-dependent molar density term. The approach accurately describes the interfacial tensions of mixtures compared to the available experimental data. Furthermore, based on the obtained density profiles and interfacial thicknesses, the transition between the vapor-liquid two-phase and single-phase of the multicomponent system is quantified using the Knudsen number criterion under high-pressure conditions.
KEYWORDS
Density gradient theory, Explicit time-dependent algorithm, Interfacial tension, Interfacial thickness, Multicomponent system
PAPER SUBMITTED: 2024-12-28
PAPER REVISED: 2025-03-29
PAPER ACCEPTED: 2025-03-31
PUBLISHED ONLINE: 2025-05-10
DOI REFERENCE: https://doi.org/10.2298/TSCI241228084Y
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Modeling interfacial properties of multicomponent fluids at high pressures using density gradient theory and Peng-Robinson equation of state