Institute of Thermodynamics and Thermal Process Engineering

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7,551 to 7,560 of 8,106 Results

sim_surf.input Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study' Unknown - 492 B - MD5: d3f733e74a03f02b0a9f0e064540303d Raspa input file for surface calculation
sim_void.input Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study' Unknown - 502 B - MD5: f938c8e4f94d0203ba48d8779c1afe19 Raspa input file for void fraction simulation
summarize_psds.ipynb Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study' Jupyter Notebook - 11.1 KB - MD5: 3fca0530f91272f59e0f3c436a0365b9
summary.dat Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study' Fixed Field Text Data - 907.1 KB - MD5: bf6911d52cad6370199d20c163e589c7 Contains all pore size distributions from raspa simulations
void_surface.tab Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study' Tabular Data - 2.7 KB - 7 Variables, 33 Observations - UNF:6:sAtsmOFkS+ewE4V0FDJydw== Results simulation
Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Mar 9, 2022 - Molecular Simulation Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'", https://doi.org/10.18419/DARUS-2154, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all simulations conducted within the paper. The simulation is divided into three steps, an energy-minimization, an NVT equilibration, and an NVT production simulation run. Provid...
298_bcd_1_ben_1_biased_bound.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 212.9 KB - MD5: b9e5417ddd7c9affc2feebe009cfccf9 Cartesian coordinates of the biased free energy simulation in the bound state with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules simulated at 298 K in .gro format.
298_bcd_1_ben_1_biased_unbound.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 203.0 KB - MD5: 330bbb94560508ce8953d0dec6fa9ff6 Cartesian coordinates of the biased free energy simulation in the unbound state with 1 benzene molecule in 1000 water molecules simulated at 298 K in .gro format.
298_bcd_1_ben_1_colvar.txt Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Plain Text - 494.9 MB - MD5: f2bab1699d0266c5ff916d7b5a783de1 Plumed output file of a 1 mus simulation at 298 K with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules in txt format.
298_bcd_1_ben_1_unbiased.gro Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica' Unknown - 212.9 KB - MD5: c001f58bb63403c1a9e53d9c99951549 Cartesian coordinates of the unbiased free energy simulation state with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules simulated at 298 K in .gro format.

sim_surf.input

Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'

Unknown - 492 B -

Raspa input file for surface calculation

sim_void.input

Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'

Unknown - 502 B -

Raspa input file for void fraction simulation

summarize_psds.ipynb

Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'

Jupyter Notebook - 11.1 KB -

summary.dat

Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'

Fixed Field Text Data - 907.1 KB -

Contains all pore size distributions from raspa simulations

void_surface.tab

Apr 26, 2022 - Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'

Tabular Data - 2.7 KB - 7 Variables, 33 Observations -

Results simulation

Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Mar 9, 2022 - Molecular Simulation

Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'", https://doi.org/10.18419/DARUS-2154, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all simulations conducted within the paper. The simulation is divided into three steps, an energy-minimization, an NVT equilibration, and an NVT production simulation run. Provid...

298_bcd_1_ben_1_biased_bound.gro

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 212.9 KB -

Cartesian coordinates of the biased free energy simulation in the bound state with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules simulated at 298 K in .gro format.

298_bcd_1_ben_1_biased_unbound.gro

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 203.0 KB -

Cartesian coordinates of the biased free energy simulation in the unbound state with 1 benzene molecule in 1000 water molecules simulated at 298 K in .gro format.

298_bcd_1_ben_1_colvar.txt

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Plain Text - 494.9 MB -

Plumed output file of a 1 mus simulation at 298 K with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules in txt format.

298_bcd_1_ben_1_unbiased.gro

Mar 9, 2022 - Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'

Unknown - 212.9 KB -

Cartesian coordinates of the unbiased free energy simulation state with 1 beta-CD molecule and 1 benzene molecule in 1000 water molecules simulated at 298 K in .gro format.

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