Development and application of new thermodynamic models for interfaces based on classical density functional theory


In the previous project-phase we predicted interfacial resistivities for combined heat and mass transfer across interfaces of pure components and mixtures using density functional theory (DFT). We now relax the assumption of quasi-stationary non-equilibrium conditions and observe the time-evolution of non-equilibrium systems.

Dynamic density functional theory (DDFT) allows to capture time-dependent processes on a molecular level. Considering two fluid interfaces approaching each other allows developing a predictive model for droplet coalescence. Making these results available to SFB-TRR 75 allows for the realistic calculation of coalescence or bouncing phenomena.

Additionally, project A6 provides physical property data utilizing the PCP-SAFT equation of state or molecular simulations.



Prof. Dr. Joachim Groß

Prof. Dr. Joachim Groß

Ass. Mitglied This email address is being protected from spambots. You need JavaScript enabled to view it. +49 711 685-66105
Rolf Stierle, M.Sc.

Rolf Stierle, M.Sc.

Ass. Mitglied This email address is being protected from spambots. You need JavaScript enabled to view it. +49 711 685-66106



Lamanna, G., Steinhausen, C., Weckenmann, F., Weigand, B., Bork, B., Preusche, A., Dreizler, A., Stierle, R., Gross, J.:
Laboratory Experiments of High-Pressure Fluid Drops.
High Pressure Flows for Propulsion Applications (2020): 49-110.

Stierle, R., Waibel, C., Gross, J., Steinhausen, C., Weigand, B., Lamanna, G.:
On the Selection of Boundary Conditions for Droplet Evaporation and Condensation at high Pressure and Temperature Conditions from interfacial Transport Resistivities
International Journal of Heat and Mass Transfer 151 (2020): 119450.

Stierle, R., Sauer, E., Eller, J., Theiss, M., Rehner, P., Ackermann, P., Gross, J.:
Guide to efficient solution of PC-SAFT classical Density Functional Theory in various Coordinate Systems using fast Fourier and similar Transforms.
Fluid Phase Equilibria 504 (2020): 112306.

Stierle, R., Gross, J.:
A fast inverse Hankel Transform of first Order for computing vector-valued weight Functions appearing in Fundamental Measure Theory in cylindrical Coordinates.
Fluid Phase Equilibria 511 (2020): 112500.

Preusche, A., Dreizler, A., Steinhausen, C., Lamanna, G., Stierle, R.:
Non-invasive, spatially averaged temperature measurements of falling acetone droplets in nitrogen atmosphere at elevated pressures and temperatures.
The Journal of Supercritical Fluids 166 (2020): 105025.


Steinhausen, C., Reutzsch, J., Lamanna, G., Weigand, B., Stierle, R., Gross, J., Preusche, A., Dreizler, A.:
Droplet Evaporation under High Pressure and Temperature Conditions: A Comparison of Experimental Estimations and Direct Numerical Simulations.
Proceedings ILASS–Europe. 2019.

Reitzle, M., Ruberto, S., Stierle, R., Gross, J., Janzen, T., Weigand, B.:
Direct numerical simulation of sublimating ice particles.
International Journal of Thermal Sciences 145 (2019): 105953.

Feinler, M.S.:
Discontinuous Galerkin Spectral Element Method for Dynamic Density Functional Theory.
Master's Thesis, Uni Stuttgart 2019


Lamanna, G., Steinhausen, C., Weigand, B., Preusche, A., Bork, B., Dreizler, A., Stierle, R., Groß, J.:
On the importance of non-equilibrium models for describing the coupling of heat and mass transfer at high pressure.
International Communications in Heat and Mass Transfer 98 (2018): 49-58.

Lötgering-Lin, O., Fischer, M., Hopp, M., Gross, J.:
Pure substance and mixture viscosities based on entropy scaling and an analytic equation of state.
Industrial & Engineering Chemistry Research 57.11 (2018): 4095-4114.

Rehner, P., and Gross, J.:
Predictive density gradient theory based on nonlocal density functional theory.
Physical Review E 98.6 (2018): 063312.

Rehner, P., Gross, J.:
Surface tension of droplets and Tolman lengths of real substances and mixtures from density functional theory
The Journal of Chemical Physics 148(16), 164703, 2018

Waibel, C., Stierle, R., Gross, J.:
Transferability of Cross-Interaction Pair Potentials: Vapor-Liquid Phase Equilibria of n-Alkane/Nitrogen Mixtures Using the TAMie Force Field.
Fluid Phase Equilibria 456, 124-130, 2018


Steinhausen, C., Lamanna, G., Weigand, B., Stierle, R., Groß, J., Preusche, A., Dreizler, A.:
Experimental Investigation of Droplet Injections in the Vicinity of the Critical Point: A comparison of different model approaches.
28th Conference on Liquid Atomization and Spray Systems, Valencia, Spain, 2017.


Lötgering-Lin, O., Schöniger, A., and Nowak, W., and Gross, J.
Bayesian Model Selection Helps To Choose Objectively between Thermodynamic Models:
A Demonstration of Selecting a Viscosity Model Based on Entropy Scaling
Industrial & Engineering Chemistry Research 55(38), 10191-10207(2016)


C. Klink, C. Waibel, J. Gross
Analysis of Interfacial Transport Resistivities of Pure Components and Mixtures Based on Density Functional Theory,
Industrial & Engineering Chemistry Research, 54 (45), 11483-11492 (2015)

Mele, J.
Calculation of Self-Diffusion Coefficients of pure Substances Using Entropy Scaling and PCP-SAFT,
Dezember 2015, Universität Stuttgart

Bohusch, M.
Group contribution based calculation of mixture viscosities using entropy scaling and PCP-SAFT,
April 2015, Universität Stuttgart

Klink, C., Plankova, B., Gross, J.
Density Functional Theory for Liquid-Liquid Interfaces of Mixtures Using the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State,
Industrial & Engineering Chemistry Research, 54(16), 4633–4642, 2015

Lötgering-Lin, O., Gross, J.
Group Contribution Method for Viscosities Based on Entropy Scaling Using the Perturbed-Chain Polar Statistical Associating Fluid Theory,
Industrial & Engineering Chemistry Research, 54(32), 7942–7952, 2015


Diehl, U.
Evaluation der Viskositätsmessung mittels dynamischer Lichtstreuung und Entwicklung einer Druckzelle,
Dezember 2014, Universität Stuttgart

C. Klink, J. 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), 6169–6178 (2014)

Frewert, M.
Modellierung und experimentelle Analyse des dynamischen Strukturfaktors unter Berücksichtigung der Thermodiffusion,
Mai 2014, Universität Stuttgart

Hopp, M.
Calculation of Mixture Viscosities Using Entropy Scaling and PCP-SAFT,
September 2014, Universität Stuttgart


Tang, X., Gross, J.
Density functional theory for calculating surface tensions with a simple renormalization formalism for the critical point
J. Supercrit. Fluids 55 (2010), 735-742

Tang, X., Gross, J.
Renormalization-Group Corrections to the Perturbed-Chain Statistical Associating Fluid Theory for Binary Mixtures
Ind. Eng. Chem. Res. 49 (2010), 9436-9444

Kjelstrup, S., Bedeaux, D., Johannessen, E., Gross, J.
Non-Equilibrium Thermodynamics For Engineers
World Scientific Publishing Company, 2010


Gross, J.
Application A density functional theory for vapor-liquid interfaces using the PCP-SAFT equation of state
J. Chem. Phys. 131 (2009), 204705

Johannessen, E., Gross, J., Bedeaux, D.
Nonequilibrium thermodynamics of interfaces using classical density functional theory
J. Chem. Phys. 129 (2008), 184703

Gross, J., Vrabec, J.
An equation-of-state contribution for polar components: Dipolar molecules
AIChE J. 52 (2006), 1194-1204

Gross, J.
An equation-of-state contribution for polar components: Quadrupolar molecules
AIChE J. 51 (2005), 2556-2568

Gross, J., Sadowski, G.
Application of the Perturbed-Chain SAFT Equation of State to Associating Systems
Ind. Eng. Chem. Res. 41 (2002), 5510-5515

Gross, J., Sadowski, G.
Perturbed-chain SAFT: An equation of state based on a perturbation theory for chain molecules
Ind. Eng. Chem. Res. 40 (2001), 1244-1260

Gross, J., Sadowski, G.
Application of perturbation theory to a hard-chain reference fluid: an equation of state for square-well chains
Fluid Phase Equilib. 168 (2000), 183-199