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Modelling of planar and spherical phase interfaces for multicomponent systems using density gradient theory
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SYSNO ASEP 0496348 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Modelling of planar and spherical phase interfaces for multicomponent systems using density gradient theory Author(s) Celný, David (UT-L)
Vinš, Václav (UT-L) RID, ORCID
Hrubý, Jan (UT-L) RID, ORCIDNumber of authors 3 Source Title Fluid Phase Equilibria. - : Elsevier - ISSN 0378-3812
Roč. 483, March (2019), s. 70-83Number of pages 14 s. Publication form Print - P Language eng - English Country NL - Netherlands Keywords phase interface ; density gradient theory ; multicomponent system ; droplet nucleation Subject RIV BJ - Thermodynamics OECD category Thermodynamics R&D Projects GA17-08218S GA ČR - Czech Science Foundation (CSF) EF16_019/0000753 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Method of publishing Limited access Institutional support UT-L - RVO:61388998 UT WOS 000456757100005 EID SCOPUS 85056223160 DOI 10.1016/j.fluid.2018.10.014 Annotation This study presents mathematical modelling of the properties of vapour-liquid phase interfaces for multi-component mixtures. The developed model can be applied both on a standard case of a planar phase interface and on a spherical interface representing droplets or bubbles. The PCP-SAFT equation of state is utilized for thermodynamic property evaluation. The fundamentals of the presented model lie in the Density Gradient Theory (DGT) used to formulate the governing differential equations. An innovative approach to the problem formulation divides the solution into two parts, an algebraic solution and a differential equations solution, that can be solved individually. The developed solution method can be applied on both interface geometries, for which the density profile is solved as the main quantity describing the interface. In addition to the density profile, the surface tension and adsorptions of mixture components within the interface are computed. Mixtures with CO2 were selected as the demonstrative systems in this work. Modelled mixtures of n-butane + CO2, n-decane + CO2, and SF6 + CO2 were compared with available experimental data for surface tension and also with the predictions of a more general Density Functional Theory (DFT). Based on these comparisons, the model was found to be in a good agreement with experimental data and comparable to the DFT predictions. Workplace Institute of Thermomechanics Contact Marie Kajprová, kajprova@it.cas.cz, Tel.: 266 053 154 ; Jana Lahovská, jaja@it.cas.cz, Tel.: 266 053 823 Year of Publishing 2020 Electronic address https://www.sciencedirect.com/science/article/pii/S0378381218304369
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