SFB 1333 "Molecular heterogeneous catalysis in confined geometries"

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Data Generation: Prediction

1 to 4 of 4 Results

Replication data of C6 group for: "A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems" Jul 20, 2022 - SFB 1333 C6 - Holm group, ICP Tischler, Ingo; Holm, Christian; Weeber, Rudolf; Kuron, Michael; Weik, Florian; Kaufmann, Robert, 2022, "Replication data of C6 group for: "A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems"", https://doi.org/10.18419/darus-2258, DaRUS, V1 All primary data files of measurements and processed data of the journal article mentioned under related publications from C6 group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: text files...
Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations' Jul 12, 2021 - Institute of Thermodynamics and Thermal Process Engineering Kessler, Christopher; Eller, Johannes; Gross, Joachim; Hansen, Niels, 2021, "Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'", https://doi.org/10.18419/darus-1775, DaRUS, V1, UNF:6:kTnkyWKU1qxxwfkXXMvp8w== [fileUNF] This dataset contains results from classical Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) Simulation. We report excellent agreement between the fluid theoretical approach (DFT), which is a more coarse grained approach and stochastic simulation (GCMC) on...
Supplementary material for 'Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory' Mar 29, 2021 - Institute of Thermodynamics and Thermal Process Engineering Sauer, Elmar; Gross, Joachim, 2021, "Supplementary material for 'Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory'", https://doi.org/10.18419/darus-1643, DaRUS, V1 This dataset contains simulation results in ASCII format accompanying the mentioned publication. The filename is structured in the following kind: Number of the figure in which the data is shown, method of simulation (TMMC Transition Matrix Monte Carlo, DFT Density Functional The...
Publication data for: "Noble metal location in porous supports determined by reaction with phosphines - data from Dyballa group" Mar 12, 2021 - SFB 1333 C1 - Dyballa group, ITC Rieg, Carolin, 2021, "Publication data for: "Noble metal location in porous supports determined by reaction with phosphines - data from Dyballa group"", https://doi.org/10.18419/darus-1253, DaRUS, V1 Different phosphines (PR3, R= phenyl, 4-methoxyphenyl) are demonstrated to be useful probe molecules for the spatial location and quantification of noble metal (NM) atoms within mesoporous and microporous support materials, such as silica A200, mesoporous SBA-15, and different ze...

Replication data of C6 group for: "A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems"

Jul 20, 2022 - SFB 1333 C6 - Holm group, ICP

Tischler, Ingo; Holm, Christian; Weeber, Rudolf; Kuron, Michael; Weik, Florian; Kaufmann, Robert, 2022, "Replication data of C6 group for: "A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems"", https://doi.org/10.18419/darus-2258, DaRUS, V1

All primary data files of measurements and processed data of the journal article mentioned under related publications from C6 group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: text files...

Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'

Jul 12, 2021 - Institute of Thermodynamics and Thermal Process Engineering

Kessler, Christopher; Eller, Johannes; Gross, Joachim; Hansen, Niels, 2021, "Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'", https://doi.org/10.18419/darus-1775, DaRUS, V1, UNF:6:kTnkyWKU1qxxwfkXXMvp8w== [fileUNF]

This dataset contains results from classical Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) Simulation. We report excellent agreement between the fluid theoretical approach (DFT), which is a more coarse grained approach and stochastic simulation (GCMC) on...

Supplementary material for 'Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory'

Mar 29, 2021 - Institute of Thermodynamics and Thermal Process Engineering

Sauer, Elmar; Gross, Joachim, 2021, "Supplementary material for 'Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory'", https://doi.org/10.18419/darus-1643, DaRUS, V1

This dataset contains simulation results in ASCII format accompanying the mentioned publication. The filename is structured in the following kind: Number of the figure in which the data is shown, method of simulation (TMMC Transition Matrix Monte Carlo, DFT Density Functional The...

Publication data for: "Noble metal location in porous supports determined by reaction with phosphines - data from Dyballa group"

Mar 12, 2021 - SFB 1333 C1 - Dyballa group, ITC

Rieg, Carolin, 2021, "Publication data for: "Noble metal location in porous supports determined by reaction with phosphines - data from Dyballa group"", https://doi.org/10.18419/darus-1253, DaRUS, V1

Different phosphines (PR3, R= phenyl, 4-methoxyphenyl) are demonstrated to be useful probe molecules for the spatial location and quantification of noble metal (NM) atoms within mesoporous and microporous support materials, such as silica A200, mesoporous SBA-15, and different ze...

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