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Part 1: Document Description
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Citation |
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Title: |
Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement" |
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Identification Number: |
doi:10.18419/darus-3642 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2023-12-22 |
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Version: |
1 |
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Bibliographic Citation: |
Tischler, Ingo; Schlaich, Alexander; Holm, Christian, 2023, "Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"", https://doi.org/10.18419/darus-3642, DaRUS, V1 |
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Citation |
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Title: |
Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement" |
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Identification Number: |
doi:10.18419/darus-3642 |
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Authoring Entity: |
Tischler, Ingo (Institute for Computational Physics, University of Stuttgart) |
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Schlaich, Alexander (Institute for Computational Physics, University of Stuttgart) |
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Holm, Christian (Institute for Computational Physics, University of Stuttgart) |
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Grant Number: |
358283783 - SFB 1333 |
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Distributor: |
DaRUS |
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Access Authority: |
Holm, Christian |
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Depositor: |
Tischler, Ingo |
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Date of Deposit: |
2023-07-26 |
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Holdings Information: |
https://doi.org/10.18419/darus-3642 |
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Study Scope |
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Keywords: |
Chemistry, Physics |
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Topic Classification: |
Simulation, Polymer Physics |
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Abstract: |
The simulation scripts and the simulation data of the journal article mentioned under related publications from C6 group can be found here. <br/> The data is structured according to figures and schemes in the research article and contains the following data types: compressed (tar) text data files and python scripts. The structure within the tar file is according to the different simulations, where we looked at different systems (bulk, flat, slit, pore), the different system diameters (width_x.x) and the different lengths of the polymers (l_22, l_29). The analysis scripts calculate all the necessary data from these systems. |
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Kind of Data: |
coarse grained MD simulation data and scripts |
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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: |
Ingo Tischler, Alexander Schlaich, Christian Holm. Disentanglement of Surface and Confinement Effects for Diene Metathesis in Mesoporous Confinement. ACS Omega 2023. |
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Identification Number: |
10.1021/acsomega.3c06195 |
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Bibliographic Citation: |
Ingo Tischler, Alexander Schlaich, Christian Holm. Disentanglement of Surface and Confinement Effects for Diene Metathesis in Mesoporous Confinement. ACS Omega 2023. |
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Label: |
analyse.py |
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Text: |
Calculates the selectivity from the simulation data |
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Notes: |
text/x-python |
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Label: |
collision_detection_patch.patch |
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Text: |
Patch to adjust the collision detection |
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Notes: |
text/x-patch |
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Label: |
condor_script.cmd |
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Text: |
Condorscript to run the simulations |
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Notes: |
application/octet-stream |
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Label: |
density_distribution.py |
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Text: |
Calculates the density distribution from the simulation data |
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Notes: |
text/x-python |
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Label: |
poly_react_gcmc.py |
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Text: |
simulation script |
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Notes: |
text/x-python |
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Label: |
pore_KG.tar.gz |
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Text: |
Compressed simulation data and simulation checkpoints |
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Notes: |
application/gzip |
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Label: |
readme.txt |
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Text: |
Readme file |
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Notes: |
text/plain |