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

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Part 2: Study Description
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Document Description

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

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

Study Description

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)

Hansen, Niels (University of Stuttgart)

Fyta, Maria (University of Stuttgart)

Grant Number:

358283783 - SFB 1333

Distributor:

DaRUS

Access Authority:

Kobayashi, Takeshi

Depositor:

Kobayashi, Takeshi

Date of Deposit:

2020-10-21

Study Scope

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

Sources Statement

Data Access

Notes:

CC BY Waiver

Other Study Description Materials

Related Publications

Citation

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

Other Study-Related Materials

Label:

atomtypes.atp

Text:

gromacs forcefield atomtype

Notes:

application/octet-stream

Other Study-Related Materials

Label:

BMIm_OPLSAA_new_red.itp

Text:

gromacs forcefield BMIm

Notes:

application/vnd.shana.informed.formtemplate

Other Study-Related Materials

Label:

buch17_Ru1A_atom44.out

Notes:

application/octet-stream

Other Study-Related Materials

Label:

buch17_Ru1A_atom44_property.txt

Notes:

text/plain

Other Study-Related Materials

Label:

buch17_Ru1A.engrad

Notes:

application/octet-stream

Other Study-Related Materials

Label:

buch17_Ru1A.gbw

Notes:

application/octet-stream

Other Study-Related Materials

Label:

buch17_Ru1A.inp

Notes:

chemical/x-gamess-input

Other Study-Related Materials

Label:

buch17_Ru1A.inp.bk

Notes:

application/octet-stream

Other Study-Related Materials

Label:

buch17_Ru1A.opt

Notes:

application/octet-stream

Other Study-Related Materials

Label:

buch17_Ru1A.pc_chelpg

Notes:

application/octet-stream

Other Study-Related Materials

Label:

buch17_Ru1A.pdb

Notes:

application/x-aportisdoc

Other Study-Related Materials

Label:

buch17_Ru1A.prop

Notes:

application/octet-stream

Other Study-Related Materials

Label:

buch17_Ru1A_property.txt

Notes:

text/plain

Other Study-Related Materials

Label:

buch17_Ru1A.trj

Notes:

application/octet-stream

Other Study-Related Materials

Label:

buch17_Ru1A.vpot

Notes:

application/octet-stream

Other Study-Related Materials

Label:

buch17_Ru1A.xyz

Notes:

chemical/x-xyz

Other Study-Related Materials

Label:

distcml.dat

Notes:

text/x-fixed-field

Other Study-Related Materials

Label:

educt_oplsaa.itp

Text:

Topology file of a substrate molecule in .itp format.

Notes:

application/vnd.shana.informed.formtemplate

Other Study-Related Materials

Label:

ffbonded_new.itp

Text:

gromacs forcefield bond parameters

Notes:

application/vnd.shana.informed.formtemplate

Other Study-Related Materials

Label:

ffnonbonded_new_red.itp

Text:

gromacs forcefield non-bonded parameters

Notes:

application/vnd.shana.informed.formtemplate

Other Study-Related Materials

Label:

forcefield_new_red.itp

Text:

gromacs forcefield default

Notes:

application/vnd.shana.informed.formtemplate

Other Study-Related Materials

Label:

functional_group.itp

Text:

gromacs forcefield surface functional group

Notes:

application/vnd.shana.informed.formtemplate

Other Study-Related Materials

Label:

grid.itp

Text:

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

Notes:

application/vnd.shana.informed.formtemplate

Other Study-Related Materials

Label:

Heptane.itp

Text:

Topology file of a heptane molecule in .itp format.

Notes:

application/vnd.shana.informed.formtemplate

Other Study-Related Materials

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

Other Study-Related Materials

Label:

md_2_phase.top

Text:

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

Notes:

application/octet-stream

Other Study-Related Materials

Label:

md_2_phase.tpr

Text:

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

Notes:

application/octet-stream

Other Study-Related Materials

Label:

md_2_phase.xtc

Text:

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

Notes:

application/octet-stream

Other Study-Related Materials

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

Other Study-Related Materials

Label:

md_IL_cat_2.top

Text:

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

Notes:

application/octet-stream

Other Study-Related Materials

Label:

md_IL_cat_2.tpr

Text:

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

Notes:

application/octet-stream

Other Study-Related Materials

Label:

md_IL_cat_2.xtc

Text:

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

Notes:

application/octet-stream

Other Study-Related Materials

Label:

md_pore.gro

Text:

Cartesian coordinates of the pore simulation in .gro format.

Notes:

application/octet-stream

Other Study-Related Materials

Label:

md_pore.mdp

Text:

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

Notes:

application/octet-stream

Other Study-Related Materials

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

Other Study-Related Materials

Label:

md_pore.top

Text:

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

Notes:

application/octet-stream

Other Study-Related Materials

Label:

md_pore.xtc

Text:

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

Notes:

application/octet-stream

Other Study-Related Materials

Label:

tf.itp

Text:

Topology file of an Otf molecule in .itp format.

Notes:

application/vnd.shana.informed.formtemplate