Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment' (doi:10.18419/darus-3269)

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Part 1: Document Description
Part 2: Study Description
Part 3: Data Files Description
Part 4: Variable Description
Part 5: Other Study-Related Materials
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Document Description

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

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]

Study Description

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)

Teh, Tiong Wei (University of Stuttgart)

Schuldt, Robin (University of Stuttgart)

Heck, Fabian (Max Planck Institute for Solid State Research, Ludwig Maximilian University of Munich)

Kästner, Johannes (University of Stuttgart)

Gross, Joachim (University of Stuttgart)

Hansen, Niels (University of Stuttgart)

Lotsch, Bettina V. (Max Planck Institute for Solid State Research, Ludwig Maximilian University of Munich)

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

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

Sources Statement

Data Access

Other Study Description Materials

Related Publications

Citation

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.

File Description--f250596

File: summary.tab

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Notes:

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Notes:

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Variable Description

List of Variables:

Variables

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Variable Format: character

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Variable Format: character

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Variable Format: character

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