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Part 1: Document Description
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Citation |
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Title: |
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' |
Identification Number: |
doi:10.18419/darus-1138 |
Distributor: |
DaRUS |
Date of Distribution: |
2021-04-29 |
Version: |
1 |
Bibliographic Citation: |
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 |
Citation |
|
Title: |
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' |
Identification Number: |
doi:10.18419/darus-1138 |
Authoring Entity: |
Kobayashi, Takeshi (University of Stuttgart) |
Kraus, Hamzeh (University of Stuttgart) |
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Hansen, Niels (University of Stuttgart) |
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Fyta, Maria (University of Stuttgart) |
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Grant Number: |
358283783 - SFB 1333 |
Distributor: |
DaRUS |
Access Authority: |
Kobayashi, Takeshi |
Depositor: |
Kobayashi, Takeshi |
Date of Deposit: |
2020-10-21 |
Holdings Information: |
https://doi.org/10.18419/darus-1138 |
Study Scope |
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Keywords: |
Chemistry, Physics, molecular dynamics simulation, ionic liquids, porous media, supported ionic liquid phase |
Abstract: |
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 the two phase, bulk and pore systems. |
Kind of Data: |
Input files for molecular dynamics simulations with GROMACS and input and output files with ORCA. |
Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Title: |
Takeshi Kobayashi, Hamzeh Kraus, Niels Hansen and Maria Fyta, Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects, ChemCatChem 2021, 13, 739-746 |
Identification Number: |
10.1002/cctc.202001596 |
Bibliographic Citation: |
Takeshi Kobayashi, Hamzeh Kraus, Niels Hansen and Maria Fyta, Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects, ChemCatChem 2021, 13, 739-746 |
Label: |
atomtypes.atp |
Text: |
gromacs forcefield atomtype |
Notes: |
application/octet-stream |
Label: |
BMIm_OPLSAA_new_red.itp |
Text: |
gromacs forcefield BMIm |
Notes: |
application/vnd.shana.informed.formtemplate |
Label: |
educt_oplsaa.itp |
Text: |
Topology file of a substrate molecule in .itp format. |
Notes: |
application/vnd.shana.informed.formtemplate |
Label: |
ffbonded_new.itp |
Text: |
gromacs forcefield bond parameters |
Notes: |
application/vnd.shana.informed.formtemplate |
Label: |
ffnonbonded_new_red.itp |
Text: |
gromacs forcefield non-bonded parameters |
Notes: |
application/vnd.shana.informed.formtemplate |
Label: |
forcefield_new_red.itp |
Text: |
gromacs forcefield default |
Notes: |
application/vnd.shana.informed.formtemplate |
Label: |
functional_group.itp |
Text: |
gromacs forcefield surface functional group |
Notes: |
application/vnd.shana.informed.formtemplate |
Label: |
grid.itp |
Text: |
Topology file of all used grid-molecules in .itp format. |
Notes: |
application/vnd.shana.informed.formtemplate |
Label: |
Heptane.itp |
Text: |
Topology file of a heptane molecule in .itp format. |
Notes: |
application/vnd.shana.informed.formtemplate |
Label: |
tf.itp |
Text: |
Topology file of an Otf molecule in .itp format. |
Notes: |
application/vnd.shana.informed.formtemplate |
Label: |
buch17_Ru1A.engrad |
Notes: |
application/octet-stream |
Label: |
buch17_Ru1A.gbw |
Notes: |
application/octet-stream |
Label: |
buch17_Ru1A.inp |
Notes: |
chemical/x-gamess-input |
Label: |
buch17_Ru1A.inp.bk |
Notes: |
application/octet-stream |
Label: |
buch17_Ru1A.opt |
Notes: |
application/octet-stream |
Label: |
buch17_Ru1A.pc_chelpg |
Notes: |
application/octet-stream |
Label: |
buch17_Ru1A.pdb |
Notes: |
application/x-aportisdoc |
Label: |
buch17_Ru1A.prop |
Notes: |
application/octet-stream |
Label: |
buch17_Ru1A.trj |
Notes: |
application/octet-stream |
Label: |
buch17_Ru1A.vpot |
Notes: |
application/octet-stream |
Label: |
buch17_Ru1A.xyz |
Notes: |
chemical/x-xyz |
Label: |
buch17_Ru1A_atom44.out |
Notes: |
application/octet-stream |
Label: |
buch17_Ru1A_atom44_property.txt |
Notes: |
text/plain |
Label: |
buch17_Ru1A_property.txt |
Notes: |
text/plain |
Label: |
distcml.dat |
Notes: |
text/x-fixed-field |
Label: |
md_IL_cat_2.mdp |
Text: |
Simulation parameter file of the production step of the IL cat system in .mdp format. |
Notes: |
application/octet-stream |
Label: |
md_IL_cat_2.top |
Text: |
Main topology file of the IL cat system in .top format. |
Notes: |
application/octet-stream |
Label: |
md_IL_cat_2.tpr |
Text: |
Gromacs binary input file of the IL cat simulation in .tpr format. |
Notes: |
application/octet-stream |
Label: |
md_IL_cat_2.xtc |
Text: |
Compressed trajectory file of the IL cat bulk system in .xtc format. |
Notes: |
application/octet-stream |
Label: |
md_pore.gro |
Text: |
Cartesian coordinates of the pore simulation in .gro format. |
Notes: |
application/octet-stream |
Label: |
md_pore.mdp |
Text: |
Simulation parameter file of the production step of the pore system in .mdp format. |
Notes: |
application/octet-stream |
Label: |
md_pore.top |
Text: |
Main topology file of the pore system in .top format. |
Notes: |
application/octet-stream |
Label: |
md_pore.xtc |
Text: |
Compressed trajectory file of the pore system in .xtc format. |
Notes: |
application/octet-stream |
Label: |
md_pore_red.itp |
Text: |
Reduced charge parameter file for the Ru-catalyst in the pore simulation in .itp format. |
Notes: |
application/vnd.shana.informed.formtemplate |
Label: |
md_2_phase.mdp |
Text: |
Simulation parameter file of the production step of the two-phase system in .mdp format. |
Notes: |
application/octet-stream |
Label: |
md_2_phase.top |
Text: |
Main topology file of the two-phase system in .top format. |
Notes: |
application/octet-stream |
Label: |
md_2_phase.tpr |
Text: |
Gromacs binary input file of the two-phase simulation in .tpr format. |
Notes: |
application/octet-stream |
Label: |
md_2_phase.xtc |
Text: |
Compressed trajectory file of the two-phase system in .xtc format. |
Notes: |
application/octet-stream |