Source Code Documentation. More...

Functions/Subroutines
program	dft
	Main program. More...

Detailed Description

Source Code Documentation.

Remarks

Attention

Precondition

Note

Warning

README

Surface Source

compile

...

Function/Subroutine Documentation

◆ dft()

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 PC-SAFTequation of state. The contributions to the Helmholtz energy functional are calculated as folows: Hard Sphere Contribution: White-Bear 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. "Perturbed-chain SAFT: An equation of state based on a perturbation theory for chain molecules." Industrial & engineering chemistry research 40.4 (2001): 1244-1260. Gross, Joachim, and Gabriele Sadowski. "Application of the perturbed-chain SAFT equation of state to associating systems." Industrial & engineering chemistry research 41.22 (2002): 5510-5515. Gross, Joachim, and Jadran Vrabec. "An equation-of-state contribution for polar components: Dipolar molecules." AIChE journal 52.3 (2006): 1194-1204. Gross, Joachim. "A density functional theory for vapor-liquid interfaces using the PCP-SAFT equation of state." The Journal of chemical physics 131.20 (2009): 204705. Klink, Christoph, and Joachim Gross. "A density functional theory for vapor-liquid interfaces of mixtures using the perturbed-chain polar statistical associating fluid theory equation of state." Industrial & Engineering Chemistry Research 53.14 (2014): 6169-6178.

Warning

Note

Bug:

Precondition

Todo:

Attention: In order to run this code, PETSc 3.4.4 has to be installed

Definition at line 66 of file Main.F90.

References formfunction(), and vle_mix().