Modelling of planar and spherical phase interfaces for multicomponent systems using density gradient theory

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388998%3A_____%2F19%3A00496348" target="_blank" >RIV/61388998:_____/19:00496348 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0378381218304369" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0378381218304369</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.fluid.2018.10.014" target="_blank" >10.1016/j.fluid.2018.10.014</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Modelling of planar and spherical phase interfaces for multicomponent systems using density gradient theory

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Modelling of planar and spherical phase interfaces for multicomponent systems using density gradient theory

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20303 - Thermodynamics

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Fluid Phase Equilibria

ISSN

0378-3812

e-ISSN

—

Svazek periodika

483

Číslo periodika v rámci svazku

March

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

14

Strana od-do

70-83

Kód UT WoS článku

000456757100005

EID výsledku v databázi Scopus

2-s2.0-85056223160