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

## Description

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.

## Team

### Team A6

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

## Publications

#### 2018

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

https://doi.org/10.1063/1.5020421

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

https://doi.org/10.1016/j.fluid.2017.09.024

#### 2017

Lamanna, G., Weckenmann F., Steinhausen, C., Weigand, B., Bork, B., Preusche, A., Dreizler, A., Stierle R., Groß J.: *Laboratory experiments of high-pressure fluid drops.*

AAIA Progress Series, High Pressure Flows for Propulsion Applications: (submitted, 2017)

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.

#### 2016

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)

http://dx.doi.org/10.1021/acs.iecr.6b02671

#### 2015

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

#### 2014

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

**2010**

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

**2000-2009**

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