MoDeNa
1.0
Software framework facilitating sequential multiscale modelling

Source Code Documentation. More...
Functions/Subroutines  
program  dft 
Main program. More...  
Source Code Documentation.
program dft  (  ) 
Main program.
THIS CODE WAS WRITTEN AT UNIVERSITY OF STUTTGART, INSTITUTE OF TECHNICAL THERMODYNAMICS AND THERMAL PROCESS ENGINEERING BY JOACHIM GROSS JONAS MAIRHOFER
This program calculates surface tensions using the a Density Functional Theory based on the PCSAFTequation of state. The contributions to the Helmholtz energy functional are calculated as folows: Hard Sphere Contribution: WhiteBear Version of the Fundamental Measure Theory Chain Formation: TPT1 Dispersion is treated in a weighted density approximation Associative and polar contributions are treated in a local density approximation
The input parameters are read from the file "in.txt" which has to be in the same directory as the executable.
The input file must have the following format: Line1: Value of temperature in Kelvin Line2: Number of components present in the system (ncomp) Line3 Name of component 1 ... Line3+ncomp Name of component ncomp Line3+ncomp+1 Molar (overall) concentration of component 1 ... Line3+2ncomp Molar (overall) concentration of component ncomp
For a binary system, these molar fractions are only treated as an initial guess and may be set to e.g. 0.
So far, pressure is set to 1bar in all calculaions
If you would like to use this code in your work, please cite the following publications:
Gross, Joachim, and Gabriele Sadowski. "Perturbedchain SAFT: An equation of state based on a perturbation theory for chain molecules." Industrial & engineering chemistry research 40.4 (2001): 12441260. Gross, Joachim, and Gabriele Sadowski. "Application of the perturbedchain SAFT equation of state to associating systems." Industrial & engineering chemistry research 41.22 (2002): 55105515. Gross, Joachim, and Jadran Vrabec. "An equationofstate contribution for polar components: Dipolar molecules." AIChE journal 52.3 (2006): 11941204. Gross, Joachim. "A density functional theory for vaporliquid interfaces using the PCPSAFT equation of state." The Journal of chemical physics 131.20 (2009): 204705. Klink, Christoph, and Joachim Gross. "A density functional theory for vaporliquid interfaces of mixtures using the perturbedchain polar statistical associating fluid theory equation of state." Industrial & Engineering Chemistry Research 53.14 (2014): 61696178.
Definition at line 66 of file Main.F90.
References formfunction(), and vle_mix().