SFB 1333 C5 - Groß/ Hansen group, ITT

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7,551 to 7,560 of 7,624 Results

md_IL_cat_2.xtc Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Unknown - 2.4 GB - MD5: af451a00aec7e979ce53fca49636c751 Compressed trajectory file of the IL cat bulk system in .xtc format.
md_pore.gro Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Unknown - 5.7 MB - MD5: dccd8f289120b15392d4d9ad13d48ce4 Cartesian coordinates of the pore simulation in .gro format.
md_pore.mdp Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Unknown - 2.5 KB - MD5: 1f1b5bb5845f933c634681351f979436 Simulation parameter file of the production step of the pore system in .mdp format.
md_pore_red.itp Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' application/vnd.shana.informed.formtemplate - 18.4 KB - MD5: da1751799d6991600daf12c96fdcc251 Reduced charge parameter file for the Ru-catalyst in the pore simulation in .itp format.
md_pore.top Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Unknown - 801 B - MD5: 23bc0b63281ff16e1dde48ee2e2a2c06 Main topology file of the pore system in .top format.
md_pore.xtc Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Unknown - 248.1 MB - MD5: 48f60ad8025d907edaae10e9103f4ac6 Compressed trajectory file of the pore system in .xtc format.
tf.itp Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' application/vnd.shana.informed.formtemplate - 1.4 KB - MD5: f5c407b3e632e7e36230d80e366e8a30 Topology file of an Otf molecule in .itp format.
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 Theory), adsorbate(s), temperature, poregeometry (cylindrical pore or sli...
fig11_DFT_methane_butane_y08_adsorb.txt Mar 29, 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' Plain Text - 158.8 KB - MD5: 70f69251fd196da1322f597859d77ed0
fig11_DFT_methane_butane_y08_desorb.txt Mar 29, 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' Plain Text - 158.8 KB - MD5: 7c3a9bf25678b602084c39d6c9262f5f

md_IL_cat_2.xtc

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Unknown - 2.4 GB -

Compressed trajectory file of the IL cat bulk system in .xtc format.

md_pore.gro

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Unknown - 5.7 MB -

Cartesian coordinates of the pore simulation in .gro format.

md_pore.mdp

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Unknown - 2.5 KB -

Simulation parameter file of the production step of the pore system in .mdp format.

md_pore_red.itp

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

application/vnd.shana.informed.formtemplate - 18.4 KB -

Reduced charge parameter file for the Ru-catalyst in the pore simulation in .itp format.

md_pore.top

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Unknown - 801 B -

Main topology file of the pore system in .top format.

md_pore.xtc

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Unknown - 248.1 MB -

Compressed trajectory file of the pore system in .xtc format.

tf.itp

Apr 29, 2021 - Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

application/vnd.shana.informed.formtemplate - 1.4 KB -

Topology file of an Otf molecule in .itp format.

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 Theory), adsorbate(s), temperature, poregeometry (cylindrical pore or sli...

fig11_DFT_methane_butane_y08_adsorb.txt

Mar 29, 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'

Plain Text - 158.8 KB -

fig11_DFT_methane_butane_y08_desorb.txt

Plain Text - 158.8 KB -

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