Molecular Simulation

Dataverse concerning Molecular simulation studies.

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541 to 550 of 578 Results

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.
c18.gro Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions' Unknown - 1.1 KB - MD5: b00f8e6a7ca08d1a7bb878e7638ef2e9 C18 chain structure in gro format placed on the RPLC mesopore model.
catabm.gro Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions' Unknown - 3.4 KB - MD5: 57041007e0631df1bfa5f4935a999f4f Ruthenium catalyst structure in gro format placed on the catalytic mesopore model.
cata.ipynb Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions' Jupyter Notebook - 21.5 KB - MD5: ec45e060abb9eb3b078f12c7480b6230 Jupyter Notebook for generating a cylindrical catalytic mesopore model.
fig_1.pdf Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions' Adobe PDF - 715.3 KB - MD5: 2b4b32e0ad2e18f372e22ded52a91103 Building block of beta-cristobalite viewed (a) from the xy-plane, (b) from the zy-plane and (c) from the xz-plane. Si and O atoms are coloured yellow and red, respectively.
fig_2.pdf Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions' Adobe PDF - 5.6 MB - MD5: 890845cf1575b43ebe24493871f14f29 Cylindrical RPLC mesopore model generated with PoreMS. (a) Side view of the simulation box indicating the length of the central silica block and the solvent reservoirs. (b) and (c) Front and side view, respectively, of the pierced silica block containing the 9nm diameter pore. The chemistry of the exterior surface is based on the (111) face of bet...
fig_3.pdf Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions' Adobe PDF - 19.0 KB - MD5: e28d19ca7402a3cab68e5ccce83b8c34 Functionalization at the interior (a,b) and exterior surface (c) of the generated cylindrical silica pore model for heterogeneous catalysis. (a) Ruthenium catalyst, (b) dimethoxydimethylsilyl (DMDMS) group, (c) trimethylsilyl (TMS) group.

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.

c18.gro

Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'

Unknown - 1.1 KB -

C18 chain structure in gro format placed on the RPLC mesopore model.

catabm.gro

Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'

Unknown - 3.4 KB -

Ruthenium catalyst structure in gro format placed on the catalytic mesopore model.

cata.ipynb

Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'

Jupyter Notebook - 21.5 KB -

Jupyter Notebook for generating a cylindrical catalytic mesopore model.

fig_1.pdf

Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'

Adobe PDF - 715.3 KB -

Building block of beta-cristobalite viewed (a) from the xy-plane, (b) from the zy-plane and (c) from the xz-plane. Si and O atoms are coloured yellow and red, respectively.

fig_2.pdf

Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'

Adobe PDF - 5.6 MB -

Cylindrical RPLC mesopore model generated with PoreMS. (a) Side view of the simulation box indicating the length of the central silica block and the solvent reservoirs. (b) and (c) Front and side view, respectively, of the pierced silica block containing the 9nm diameter pore. The chemistry of the exterior surface is based on the (111) face of bet...

fig_3.pdf

Feb 10, 2021 - Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'

Adobe PDF - 19.0 KB -

Functionalization at the interior (a,b) and exterior surface (c) of the generated cylindrical silica pore model for heterogeneous catalysis. (a) Ruthenium catalyst, (b) dimethoxydimethylsilyl (DMDMS) group, (c) trimethylsilyl (TMS) group.

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