DFTPack implements classical density functional theories (DFT) for Helmholtz free energy functionals based on perturbation theory. The hard-sphere functional is based on the fundamental measure theory (FMT) and the WhiteBear model.
Currently we have working functionals for the PCP-SAFT EOS, the PeTS EOS for the Lennard-Jones truncated and shifted with a cut-off radius of 2.5 σ, the UV theory for the Lennard-Jones spline (LJs) fluid and for monomers of the SAFT-VR Mie as well as the quantum fluid extension SAFT-VRQ Mie EOS.
Heterogeneous systems, like the gas-liquid interfaces, can be simulated for then planar and spherical geometry. DFTPack predicts surface tension and rigidity constants of the Helfrich expansion for the planar gas-liquid interface. The work of formation of a critical embryo of the new phases can be calculated for spherical droplets/bubbles all the way to the spinodal. For solid−fluid interfaces the structure of thin adsorbed liquid layers can be studied, and adsorption isotherms calculated for confined geometries.
The framework is implemented in python and uses Thermopack to calculate the functional and the functional differentials.
The animation shows spherical bubbles of an argon-like fluid using the PeTS functional. The animation terminates at very small bubbles close to the liquid spinodal
Flexible Python wrapper
Plot thermodynamic phase diagrams easily with the most frequently used equations of state. The graphical user interface is currently running on the Windows and Linux operating systems.
Available for download on github and PIP
A limited feature open-source version of thermopack is available on github.
Written in modern FORTRAN
Can handle heavy numerical computations associated with process and computational fluid dynamics (CFD) simulations.