Institute of Thermodynamics and Thermal Process Engineering

Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

9,221 to 9,230 of 9,299 Results

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.
fig_4.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 - 6.6 MB - MD5: 3d112c57076bb317a0d537c3f4b73dc4 Cylindrical catalytic 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 4.8nm pore. The chemistry of the exterior surface is based on the (111) face of beta-...
rplc.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 - 41.5 KB - MD5: a05a5d527a13a5cee785965dcd8f4079 Jupyter Notebook for generating a cylindrical RPLC mesopore model.
catabm.gro Mar 20, 2020 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' Unknown - 3.4 KB - MD5: 57041007e0631df1bfa5f4935a999f4f Cartesian coordinates of a catalyst surface molecule in .gro format
dmdms.gro Mar 20, 2020 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' Unknown - 785 B - MD5: e7eac5fc8e31ace25e99d31aa32d81d9 Cartesian coordinates of a DMDMS surface molecule in .gro format
silyl.gro Mar 20, 2020 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' Unknown - 740 B - MD5: 69eab5056e8b27de7dbecb218b6d2166 Cartesian coordinates of a TMS surface molecule in .gro format
benzene.gro Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' Unknown - 605 B - MD5: 11bf526b4dbbd517250a07cf252851fb Cartesian coordinates of a single benzene molecule in .gro format
benzene.itp Dec 4, 2019 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' application/vnd.shana.informed.formtemplate - 5.1 KB - MD5: ace849e74d2259fa049abcdae648d92e Topology file of a benzene molecule in .itp format

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.

fig_4.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 - 6.6 MB -

Cylindrical catalytic 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 4.8nm pore. The chemistry of the exterior surface is based on the (111) face of beta-...

rplc.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 - 41.5 KB -

Jupyter Notebook for generating a cylindrical RPLC mesopore model.

catabm.gro

Mar 20, 2020 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'

Unknown - 3.4 KB -

Cartesian coordinates of a catalyst surface molecule in .gro format

dmdms.gro

Mar 20, 2020 - Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'

Unknown - 785 B -

Cartesian coordinates of a DMDMS surface molecule in .gro format