Mathematical modeling of planar and spherical vapor–liquid phase interfaces for multicomponent fluids

0465100 - ÚT 2017 eng C - Conference Paper (international conference)
Celný, David - Vinš, Václav - Hrubý, Jan
Mathematical modeling of planar and spherical vapor–liquid phase interfaces for multicomponent fluids.
[Asian Thermophysical Properties Conference /11/./, ATPC2016. Yokohama (JP), 02.10.2016-6.10.2016]
R&D Projects: GA MŠMT(CZ) 7F14466
Institutional support: RVO:61388998
Keywords : gradient theory * equation of state * carbon dioxide
http://atpc2016.org/program/index.html#pos

We focus on planar and spherical vapor-liquid phase interfaces for binary mixtures relevant to carbon capture and storage (CCS). A robust mathematical method was developed to compute the density profiles based on the Cahn-Hilliard gradient theory [J. Chem. Phys. 28, 1791 (1958)] and the PC-SAFT equation of state [Ind. Eng. Chem. Res. 40, 1244 (2001)]. The multicomponent problem is transformed into a system of differential equations which is modified into a shape suitable for iterative computation employing the Newton-Raphson and shooting methods. As an example, we computed the density profiles and the associated surface tensions for carbon dioxide–butane mixture for both planar and spherical geometries. The planar surface tensions agree with available experimental data.
Permanent Link: http://hdl.handle.net/11104/0266642