Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' (doi:10.18419/darus-1138)

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

doi:10.18419/darus-1138

DaRUS

2021-04-29

1

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

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

doi:10.18419/darus-1138

Kobayashi, Takeshi (University of Stuttgart)

Kraus, Hamzeh (University of Stuttgart)

Hansen, Niels (University of Stuttgart)

Fyta, Maria (University of Stuttgart)

358283783 - SFB 1333

DaRUS

Kobayashi, Takeshi

Kobayashi, Takeshi

2020-10-21

https://doi.org/10.18419/darus-1138

Chemistry, Physics, molecular dynamics simulation, ionic liquids, porous media, supported ionic liquid phase

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.

Input files for molecular dynamics simulations with GROMACS and input and output files with ORCA.

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

10.1002/cctc.202001596

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

application/octet-stream

Label:

BMIm_OPLSAA_new_red.itp

Text:

gromacs forcefield BMIm

application/vnd.shana.informed.formtemplate

Label:

educt_oplsaa.itp

Text:

Topology file of a substrate molecule in .itp format.

application/vnd.shana.informed.formtemplate

Label:

ffbonded_new.itp

Text:

gromacs forcefield bond parameters

application/vnd.shana.informed.formtemplate

Label:

ffnonbonded_new_red.itp

Text:

gromacs forcefield non-bonded parameters

application/vnd.shana.informed.formtemplate

Label:

forcefield_new_red.itp

Text:

gromacs forcefield default

application/vnd.shana.informed.formtemplate

Label:

functional_group.itp

Text:

gromacs forcefield surface functional group

application/vnd.shana.informed.formtemplate

Label:

grid.itp

Text:

Topology file of all used grid-molecules in .itp format.

application/vnd.shana.informed.formtemplate

Label:

Heptane.itp

Text:

Topology file of a heptane molecule in .itp format.

application/vnd.shana.informed.formtemplate

Label:

tf.itp

Text:

Topology file of an Otf molecule in .itp format.

application/vnd.shana.informed.formtemplate

Label:

buch17_Ru1A.engrad

application/octet-stream

Label:

buch17_Ru1A.gbw

application/octet-stream

Label:

buch17_Ru1A.inp

chemical/x-gamess-input

Label:

buch17_Ru1A.inp.bk

application/octet-stream

Label:

buch17_Ru1A.opt

application/octet-stream

Label:

buch17_Ru1A.pc_chelpg

application/octet-stream

Label:

buch17_Ru1A.pdb

application/x-aportisdoc

Label:

buch17_Ru1A.prop

application/octet-stream

Label:

buch17_Ru1A.trj

application/octet-stream

Label:

buch17_Ru1A.vpot

application/octet-stream

Label:

buch17_Ru1A.xyz

chemical/x-xyz

Label:

buch17_Ru1A_atom44.out

application/octet-stream

Label:

buch17_Ru1A_atom44_property.txt

text/plain

Label:

buch17_Ru1A_property.txt

text/plain

Label:

distcml.dat

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.

application/octet-stream

Label:

md_IL_cat_2.top

Text:

Main topology file of the IL cat system in .top format.

application/octet-stream

Label:

md_IL_cat_2.tpr

Text:

Gromacs binary input file of the IL cat simulation in .tpr format.

application/octet-stream

Label:

md_IL_cat_2.xtc

Text:

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

application/octet-stream

Label:

md_pore.gro

Text:

Cartesian coordinates of the pore simulation in .gro format.

application/octet-stream

Label:

md_pore.mdp

Text:

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

application/octet-stream

Label:

md_pore.top

Text:

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

application/octet-stream

Label:

md_pore.xtc

Text:

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

application/octet-stream

Label:

md_pore_red.itp

Text:

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

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.

application/octet-stream

Label:

md_2_phase.top

Text:

Main topology file of the two-phase system in .top format.

application/octet-stream

Label:

md_2_phase.tpr

Text:

Gromacs binary input file of the two-phase simulation in .tpr format.

application/octet-stream

Label:

md_2_phase.xtc

Text:

Compressed trajectory file of the two-phase system in .xtc format.

application/octet-stream