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Data Generation: Simulation Publication Year: 2021

1 to 10 of 25 Results

Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene Jun 23, 2021 - Predicting Solvation Free Energies in Non-Polar Solvents using ClassicalDensity Functional Theory based on the PC-SAFT equation of state Eller, Johannes; Matzerath, Tanja; van Westen, Thijs; Gross, Joachim, 2021, "Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene", https://doi.org/10.18419/darus-1734, DaRUS, V1 This data set contains the intramolecular configurations of the considered solute molecules in n-hexane, cyclohexane and benzene used to calculate solvation free energies using classical density functional theory based on the PC-SAFT equation of state. The files include the carte...
Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' Nov 25, 2021 - Molecular Simulation Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/darus-2104, DaRUS, V1 This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and doub...
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...
Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes' Sep 14, 2021 - Molecular Simulation Kraus, Hamzeh; Hansen, Niels, 2021, "Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'", https://doi.org/10.18419/darus-1752, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst...
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Apr 29, 2021 - Molecular Simulation Kobayashi, Takeshi; Kraus, Hamzeh; Hansen, Niels; Fyta, Maria, 2021, "Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'", https://doi.org/10.18419/darus-1138, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files are provided for the simulations discussed in the paper. The data of the final NVT production simulation run are stored for t...
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...
Setup and Data for: 3D conjugate heat transfer simulation in a Berea sandstone sample May 18, 2021 - Dual-network model Müller, Johannes; Koch, Timo; Weishaupt, Kilian, 2021, "Setup and Data for: 3D conjugate heat transfer simulation in a Berea sandstone sample", https://doi.org/10.18419/darus-1806, DaRUS, V1 This Dataset contains the fluid and solid temperature fields used as reference in the Related Publication (doi:10.1007/s11242-021-01602-5). It results from a 3D conjugate heat transfer simulation of a Berea sandstone sample. The Mesh was extracted from an CT-image provided by Don...
Replication data of Buchmeiser group for: "Confinement Effects for Efficient Macrocyclization Reactions with supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes" Nov 30, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Ziegler, Felix; Benedikter, Mathis; Wang, Dongren, 2021, "Replication data of Buchmeiser group for: "Confinement Effects for Efficient Macrocyclization Reactions with supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-2248, DaRUS, V1 All primary data files of measurements and processed data of the journal article mentioned under related publications from Buchmeiser group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: qp...
Replication Data for: Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach Oct 7, 2021 - Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach Jaust, Alexander; Schmidt, Patrick, 2021, "Replication Data for: Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach", https://doi.org/10.18419/darus-1778, DaRUS, V1 This repository contains simulation data and postprocessing scripts used in the publication: Schmidt, P., Jaust, A., Steeb, H., Schulte, M.: "Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach". Computational Geosciences (2022). do...
Replication Data for: Partitioned Coupling Schemes for Free-Flow and Porous-Media Applications with Sharp Interfaces Mar 25, 2021 - Partitioned Coupling Schemes for Free-Flow and Porous-Media Applications with Sharp Interfaces Jaust, Alexander; Weishaupt, Kilian; Flemisch, Bernd; Schulte, Miriam, 2021, "Replication Data for: Partitioned Coupling Schemes for Free-Flow and Porous-Media Applications with Sharp Interfaces", https://doi.org/10.18419/darus-1644, DaRUS, V1 This repository contains simulation data used in https://doi.org/10.1007/978-3-030-43651-3_57 including the scripts for determining the errors presented in the publication. Additional results for Navier-Stokes flow has been added. Further information on the dataset, its structure...

Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene

Jun 23, 2021 - Predicting Solvation Free Energies in Non-Polar Solvents using ClassicalDensity Functional Theory based on the PC-SAFT equation of state

Eller, Johannes; Matzerath, Tanja; van Westen, Thijs; Gross, Joachim, 2021, "Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene", https://doi.org/10.18419/darus-1734, DaRUS, V1

This data set contains the intramolecular configurations of the considered solute molecules in n-hexane, cyclohexane and benzene used to calculate solvation free energies using classical density functional theory based on the PC-SAFT equation of state. The files include the carte...

Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

Nov 25, 2021 - Molecular Simulation

Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/darus-2104, DaRUS, V1

This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and doub...

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...

Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'

Sep 14, 2021 - Molecular Simulation

Kraus, Hamzeh; Hansen, Niels, 2021, "Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'", https://doi.org/10.18419/darus-1752, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst...

Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Apr 29, 2021 - Molecular Simulation

Kobayashi, Takeshi; Kraus, Hamzeh; Hansen, Niels; Fyta, Maria, 2021, "Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'", https://doi.org/10.18419/darus-1138, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files are provided for the simulations discussed in the paper. The data of the final NVT production simulation run are stored for t...

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...

Setup and Data for: 3D conjugate heat transfer simulation in a Berea sandstone sample

May 18, 2021 - Dual-network model

Müller, Johannes; Koch, Timo; Weishaupt, Kilian, 2021, "Setup and Data for: 3D conjugate heat transfer simulation in a Berea sandstone sample", https://doi.org/10.18419/darus-1806, DaRUS, V1

This Dataset contains the fluid and solid temperature fields used as reference in the Related Publication (doi:10.1007/s11242-021-01602-5). It results from a 3D conjugate heat transfer simulation of a Berea sandstone sample. The Mesh was extracted from an CT-image provided by Don...

Replication data of Buchmeiser group for: "Confinement Effects for Efficient Macrocyclization Reactions with supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"

Nov 30, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Ziegler, Felix; Benedikter, Mathis; Wang, Dongren, 2021, "Replication data of Buchmeiser group for: "Confinement Effects for Efficient Macrocyclization Reactions with supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-2248, DaRUS, V1

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

Replication Data for: Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach

Oct 7, 2021 - Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach

Jaust, Alexander; Schmidt, Patrick, 2021, "Replication Data for: Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach", https://doi.org/10.18419/darus-1778, DaRUS, V1

This repository contains simulation data and postprocessing scripts used in the publication: Schmidt, P., Jaust, A., Steeb, H., Schulte, M.: "Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach". Computational Geosciences (2022). do...

Replication Data for: Partitioned Coupling Schemes for Free-Flow and Porous-Media Applications with Sharp Interfaces

Mar 25, 2021 - Partitioned Coupling Schemes for Free-Flow and Porous-Media Applications with Sharp Interfaces

Jaust, Alexander; Weishaupt, Kilian; Flemisch, Bernd; Schulte, Miriam, 2021, "Replication Data for: Partitioned Coupling Schemes for Free-Flow and Porous-Media Applications with Sharp Interfaces", https://doi.org/10.18419/darus-1644, DaRUS, V1

This repository contains simulation data used in https://doi.org/10.1007/978-3-030-43651-3_57 including the scripts for determining the errors presented in the publication. Additional results for Navier-Stokes flow has been added. Further information on the dataset, its structure...

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