Institute of Thermodynamics and Thermal Process Engineering

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1 to 10 of 32 Results

Supplementary Material for: A New Group-Contribution Approach for Ideal Gas Heat Capacity, Critical Temperature and Normal Boiling Point Jan 16, 2026 Burkhardt, Julia; Bauer, Gernot; Stierle, Rolf; Gross, Joachim, 2026, "Supplementary Material for: A New Group-Contribution Approach for Ideal Gas Heat Capacity, Critical Temperature and Normal Boiling Point", https://doi.org/10.18419/DARUS-5298, DaRUS, V1, UNF:6:nPSGKxgf2iHw5a00gUAPRg== [fileUNF] This dataset contains the substances used in in the related publication (.csv files), the adjusted group contribution parameters for the ideal gas heat capacity, the normal boiling point and the critical temperature, individually adjusted ideal gas heat capacity parameters (.csv files), the first and second order candidate groups (.py files) and py...
Electronic Supplementary Material for "Parametrized, Transferable Classical Density Functional Theory for Alkane/Alkene Separation in Cationic Zeolites" Nov 26, 2025 Teh, Tiong Wei; Kowoll, André; Bauer, Gernot; Stierle, Rolf; Gross, Joachim; Hansen, Niels, 2025, "Electronic Supplementary Material for "Parametrized, Transferable Classical Density Functional Theory for Alkane/Alkene Separation in Cationic Zeolites"", https://doi.org/10.18419/DARUS-5255, DaRUS, V1, UNF:6:iid3LupPybJySoA+bOSWqQ== [fileUNF] Electronic supplementary materials for the publication stated below. Adsorption isotherms are calculated by GCMC simulations (via RASPA software) and by classical density functional theory, cDFT (python code). For both methods, adsorption isotherms were calculated for FAU and LTA zeolites with either sodium or calcium cations. Vapor-Liquid Phase Eq...
Additional Data: Mass Transfer Through Vapor-Liquid Interfaces From Hydrodynamic Density Functional Theory Oct 20, 2025 Bursik, Benjamin; Stierle, Rolf; Bender, Frederic; Bauer, Gernot; Gross, Joachim, 2025, "Additional Data: Mass Transfer Through Vapor-Liquid Interfaces From Hydrodynamic Density Functional Theory", https://doi.org/10.18419/DARUS-5114, DaRUS, V1 Results from hydrodynamic density functional theory and non-equilibrium molecular dynamics simulations (created with LAMMPS) for the mass transfer through vapor-liquid interfaces. Provided as Python pickle files (.p), which store Python dicts of the density and flux profiles for two temperatures and two mixtures. In addition, a jupyter notebook (.i...
Supplementary material for "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage" Oct 10, 2025 Thiele, Nadine; Stierle, Rolf; Menzel, Tim; Spera, Marcelle; Gross, Joachim, 2025, "Supplementary material for "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage"", https://doi.org/10.18419/DARUS-5103, DaRUS, V1, UNF:6:UAX01NIknrzierG3l1/g9A== [fileUNF] The data that support the findings of the article "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage". The dataset includes all adsorption data obtained from GCMC simulations and from classical DFT calculations ("data") for each investigated porous material. Furthermore, the dataset...
Additional Material: "Static Contact Angles of Mixtures: Classical Density Functional Theory and Experimental Investigation" Aug 19, 2025 Bursik, Benjamin; Karadimitriou, Nikolaos; Steeb, Holger; Gross, Joachim, 2025, "Additional Material: "Static Contact Angles of Mixtures: Classical Density Functional Theory and Experimental Investigation"", https://doi.org/10.18419/DARUS-5038, DaRUS, V1, UNF:6:SZIEQysebxWO2j96qgpAlg== [fileUNF] This data set contains jupyter notebooks for the calculation of all results. It also contains .csv files with the numerical and experimental results for pure substances and mixtures.
Generalized DeepONets for Viscosity Prediction Using Learned Entropy Scaling References Aug 14, 2025 Fleck, Maximilian; Spera, Marcelle; Darouich, Samir; Klenk, Timo; Hansen, Niels, 2025, "Generalized DeepONets for Viscosity Prediction Using Learned Entropy Scaling References", https://doi.org/10.18419/DARUS-5256, DaRUS, V1 Data-driven approaches used to predict thermophysical properties benefit from physical constraints because the extrapolation behavior can be improved and the amount of training data be reduced. In the present work, the well-established entropy scaling approach is incorporated into a neural network architecture to predict the shear viscosity of a di...
Supplementary material for ''Ring-Expansion Metathesis Polymerization under Confinement" Apr 3, 2025 Högler, Marc; Hansen, Niels, 2025, "Supplementary material for ''Ring-Expansion Metathesis Polymerization under Confinement"", https://doi.org/10.18419/DARUS-4537, DaRUS, V1 This dataset contains simulation input files, topologies and coordinate files in GROMACS format accompanying the mentioned publication. With the provided Jupyter notebooks the data can be visualized and also used for further analysis. We recommend viewing the data by choosing the option "tree".
Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations" Mar 7, 2025 Teh, Tiong Wei; Franz, Philipp; Stierle, Rolf; Hansen, Niels; Gross, Joachim, 2025, "Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"", https://doi.org/10.18419/DARUS-4710, DaRUS, V1, UNF:6:stHJH07TlPNQ2mlEEjL5kA== [fileUNF] The data that support the findings of the article "Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations". The dataset includes all adsorption data obtained from GCMC simulations (data_gcmc), from classical DFT calculations (data_dft) and RASPA input files (raspa)....
Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations" Feb 14, 2025 Spera, Marcelle; Darouich, Samir; Pleiss, Jürgen; Hansen, Niels, 2025, "Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"", https://doi.org/10.18419/DARUS-4483, DaRUS, V1 This dataset contains force field files in GROMACS format accompanying the mentioned publication. The topology file is given for one specific composition and can be adapted by changing the number of molecules in the '[ molecules ]' block. The numerical data of all calculated thermophysical properties is provided in the XML-based IUPAC standard for...
Supplementary material for "Influence of Ionic Liquid Film Thickness and Flow Rate on Macrocyclization Efficiency and Selectivity in Supported Ionic Liquid-Liquid Phase Catalysis" Jan 16, 2025 Högler, Marc; Kobayashi, Takeshi; Kraus, Hamzeh; Atwi, Boshra; Buchmeiser, Michael; Fyta, Maria; Hansen, Niels, 2025, "Supplementary material for "Influence of Ionic Liquid Film Thickness and Flow Rate on Macrocyclization Efficiency and Selectivity in Supported Ionic Liquid-Liquid Phase Catalysis"", https://doi.org/10.18419/DARUS-4063, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication as well as GC-MS and NMR data. We recommend viewing the data by choosing the option "tree".

Supplementary Material for: A New Group-Contribution Approach for Ideal Gas Heat Capacity, Critical Temperature and Normal Boiling Point

Jan 16, 2026

Burkhardt, Julia; Bauer, Gernot; Stierle, Rolf; Gross, Joachim, 2026, "Supplementary Material for: A New Group-Contribution Approach for Ideal Gas Heat Capacity, Critical Temperature and Normal Boiling Point", https://doi.org/10.18419/DARUS-5298, DaRUS, V1, UNF:6:nPSGKxgf2iHw5a00gUAPRg== [fileUNF]

This dataset contains the substances used in in the related publication (.csv files), the adjusted group contribution parameters for the ideal gas heat capacity, the normal boiling point and the critical temperature, individually adjusted ideal gas heat capacity parameters (.csv files), the first and second order candidate groups (.py files) and py...

Electronic Supplementary Material for "Parametrized, Transferable Classical Density Functional Theory for Alkane/Alkene Separation in Cationic Zeolites"

Nov 26, 2025

Teh, Tiong Wei; Kowoll, André; Bauer, Gernot; Stierle, Rolf; Gross, Joachim; Hansen, Niels, 2025, "Electronic Supplementary Material for "Parametrized, Transferable Classical Density Functional Theory for Alkane/Alkene Separation in Cationic Zeolites"", https://doi.org/10.18419/DARUS-5255, DaRUS, V1, UNF:6:iid3LupPybJySoA+bOSWqQ== [fileUNF]

Electronic supplementary materials for the publication stated below. Adsorption isotherms are calculated by GCMC simulations (via RASPA software) and by classical density functional theory, cDFT (python code). For both methods, adsorption isotherms were calculated for FAU and LTA zeolites with either sodium or calcium cations. Vapor-Liquid Phase Eq...

Additional Data: Mass Transfer Through Vapor-Liquid Interfaces From Hydrodynamic Density Functional Theory

Oct 20, 2025

Bursik, Benjamin; Stierle, Rolf; Bender, Frederic; Bauer, Gernot; Gross, Joachim, 2025, "Additional Data: Mass Transfer Through Vapor-Liquid Interfaces From Hydrodynamic Density Functional Theory", https://doi.org/10.18419/DARUS-5114, DaRUS, V1

Results from hydrodynamic density functional theory and non-equilibrium molecular dynamics simulations (created with LAMMPS) for the mass transfer through vapor-liquid interfaces. Provided as Python pickle files (.p), which store Python dicts of the density and flux profiles for two temperatures and two mixtures. In addition, a jupyter notebook (.i...

Supplementary material for "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage"

Oct 10, 2025

Thiele, Nadine; Stierle, Rolf; Menzel, Tim; Spera, Marcelle; Gross, Joachim, 2025, "Supplementary material for "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage"", https://doi.org/10.18419/DARUS-5103, DaRUS, V1, UNF:6:UAX01NIknrzierG3l1/g9A== [fileUNF]

The data that support the findings of the article "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage". The dataset includes all adsorption data obtained from GCMC simulations and from classical DFT calculations ("data") for each investigated porous material. Furthermore, the dataset...

Additional Material: "Static Contact Angles of Mixtures: Classical Density Functional Theory and Experimental Investigation"

Aug 19, 2025

Bursik, Benjamin; Karadimitriou, Nikolaos; Steeb, Holger; Gross, Joachim, 2025, "Additional Material: "Static Contact Angles of Mixtures: Classical Density Functional Theory and Experimental Investigation"", https://doi.org/10.18419/DARUS-5038, DaRUS, V1, UNF:6:SZIEQysebxWO2j96qgpAlg== [fileUNF]

This data set contains jupyter notebooks for the calculation of all results. It also contains .csv files with the numerical and experimental results for pure substances and mixtures.

Generalized DeepONets for Viscosity Prediction Using Learned Entropy Scaling References

Aug 14, 2025

Fleck, Maximilian; Spera, Marcelle; Darouich, Samir; Klenk, Timo; Hansen, Niels, 2025, "Generalized DeepONets for Viscosity Prediction Using Learned Entropy Scaling References", https://doi.org/10.18419/DARUS-5256, DaRUS, V1

Data-driven approaches used to predict thermophysical properties benefit from physical constraints because the extrapolation behavior can be improved and the amount of training data be reduced. In the present work, the well-established entropy scaling approach is incorporated into a neural network architecture to predict the shear viscosity of a di...

Supplementary material for ''Ring-Expansion Metathesis Polymerization under Confinement"

Apr 3, 2025

Högler, Marc; Hansen, Niels, 2025, "Supplementary material for ''Ring-Expansion Metathesis Polymerization under Confinement"", https://doi.org/10.18419/DARUS-4537, DaRUS, V1

This dataset contains simulation input files, topologies and coordinate files in GROMACS format accompanying the mentioned publication. With the provided Jupyter notebooks the data can be visualized and also used for further analysis. We recommend viewing the data by choosing the option "tree".

Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"

Mar 7, 2025

Teh, Tiong Wei; Franz, Philipp; Stierle, Rolf; Hansen, Niels; Gross, Joachim, 2025, "Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"", https://doi.org/10.18419/DARUS-4710, DaRUS, V1, UNF:6:stHJH07TlPNQ2mlEEjL5kA== [fileUNF]

The data that support the findings of the article "Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations". The dataset includes all adsorption data obtained from GCMC simulations (data_gcmc), from classical DFT calculations (data_dft) and RASPA input files (raspa)....

Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"

Feb 14, 2025

Spera, Marcelle; Darouich, Samir; Pleiss, Jürgen; Hansen, Niels, 2025, "Supplementary material for "Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations"", https://doi.org/10.18419/DARUS-4483, DaRUS, V1

This dataset contains force field files in GROMACS format accompanying the mentioned publication. The topology file is given for one specific composition and can be adapted by changing the number of molecules in the '[ molecules ]' block. The numerical data of all calculated thermophysical properties is provided in the XML-based IUPAC standard for...

Supplementary material for "Influence of Ionic Liquid Film Thickness and Flow Rate on Macrocyclization Efficiency and Selectivity in Supported Ionic Liquid-Liquid Phase Catalysis"

Jan 16, 2025

Högler, Marc; Kobayashi, Takeshi; Kraus, Hamzeh; Atwi, Boshra; Buchmeiser, Michael; Fyta, Maria; Hansen, Niels, 2025, "Supplementary material for "Influence of Ionic Liquid Film Thickness and Flow Rate on Macrocyclization Efficiency and Selectivity in Supported Ionic Liquid-Liquid Phase Catalysis"", https://doi.org/10.18419/DARUS-4063, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication as well as GC-MS and NMR data. We recommend viewing the data by choosing the option "tree".

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