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Part 1: Document Description
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Citation |
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Title: |
Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment' |
Identification Number: |
doi:10.18419/darus-3269 |
Distributor: |
DaRUS |
Date of Distribution: |
2024-07-08 |
Version: |
1 |
Bibliographic Citation: |
Grunenberg, Lars; Kessler, Christopher; Teh, Tiong Wei; Schuldt, Robin; Heck, Fabian; Kästner, Johannes; Gross, Joachim; Hansen, Niels; Lotsch, Bettina V., 2024, "Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment'", https://doi.org/10.18419/DARUS-3269, DaRUS, V1, UNF:6:vHsUiLwzEUUMiOsYM8xu+Q== [fileUNF] |
Citation |
|
Title: |
Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment' |
Identification Number: |
doi:10.18419/darus-3269 |
Authoring Entity: |
Grunenberg, Lars (Max Planck Institute for Solid State Research, Ludwig Maximilian University of Munich) |
Kessler, Christopher (University of Stuttgart) |
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Teh, Tiong Wei (University of Stuttgart) |
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Schuldt, Robin (University of Stuttgart) |
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Heck, Fabian (Max Planck Institute for Solid State Research, Ludwig Maximilian University of Munich) |
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Kästner, Johannes (University of Stuttgart) |
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Gross, Joachim (University of Stuttgart) |
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Hansen, Niels (University of Stuttgart) |
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Lotsch, Bettina V. (Max Planck Institute for Solid State Research, Ludwig Maximilian University of Munich) |
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Grant Number: |
358283783 - SFB 1333 |
Grant Number: |
EXC 2075 - 390740016 |
Grant Number: |
EXC 2089 - 390776260 |
Grant Number: |
EXC 2089 - 390776260 |
Grant Number: |
EXC 2089 - 390776260 |
Grant Number: |
INST 37/935-1 FUGG |
Distributor: |
DaRUS |
Access Authority: |
Hansen, Niels |
Depositor: |
Kessler, Christopher |
Date of Deposit: |
2022-11-18 |
Holdings Information: |
https://doi.org/10.18419/DARUS-3269 |
Study Scope |
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Keywords: |
Chemistry, Engineering, Physics, Adsorption, Grand Canonical Monte Carlo Simulation, Covalent Organic Framework, Molecular Dynamics Simulation, Pulsed Field Gradient NMR |
Topic Classification: |
Physical Chemistry |
Abstract: |
<p>This dataset contains input files and results from Grand Canonical Monte Carlo (GCMC) adsorption simulation and Molecular Dynamics (MD) Simulation.</p> <p>All data is presented in a jupyter notebook and for a fast overview without executing the notebook also as <a href="https://darus.uni-stuttgart.de/file.xhtml?fileId=251041">PDF-file</a>.<br> Furthermore the dataset contains the modified cif files of COF PI-3, including partial charges obtained with DDEC method (input_files/frameworks). Force field and input files for the RASPA and GROMACS codes are available in data/input_files/. </p> We recommend viewing the data by choosing the option "Tree". |
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: |
Grunenberg, Lars; Kessler, Christopher; Teh, Tiong Wei; Schuldt, Robin; Heck, Fabian; Kästner, Johannes; Gross, Joachim; Hansen, Niels; Lotsch, Bettina (2024): Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment. In: ACS Nano, 18, 16091-16100. |
Identification Number: |
10.1021/acsnano.3c12167 |
Bibliographic Citation: |
Grunenberg, Lars; Kessler, Christopher; Teh, Tiong Wei; Schuldt, Robin; Heck, Fabian; Kästner, Johannes; Gross, Joachim; Hansen, Niels; Lotsch, Bettina (2024): Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment. In: ACS Nano, 18, 16091-16100. |
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File: summary.tab |
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File: summary.tab |
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Notes: |
UNF:6:dxO8agdk0IvzOnrCjiUL9Q== |
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Notes: |
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Notes: |
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Label: |
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Label: |
LG386L_N2_77k_2023_04_19_12_01_57 (Raw Analysis Data).aif |
Text: |
experimental nitrogen adsorption isotherm for the high-porosity sample in AIF format |
Notes: |
audio/aiff |
Label: |
LG_326_afterACN_N2_77k_2023_02_24_14_40_04 (Raw Analysis Data).aif |
Text: |
experimental nitrogen adsorption isotherm for the low-porosity sample in AIF format |
Notes: |
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Label: |
nitrogen_PI-3-COF-eclipsed_GCMC_77K.aif |
Text: |
simulated nitrogen adsorption isotherm for the eclipsed structure in AIF format |
Notes: |
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Label: |
nitrogen_PI-3-COF-shifted_GCMC_77K.aif |
Text: |
simulated nitrogen adsorption isotherm for the shifted structure in aif format |
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