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Part 1: Document Description
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Citation |
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Title: |
Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations' |
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Identification Number: |
doi:10.18419/darus-1775 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2021-07-12 |
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Version: |
1 |
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Bibliographic Citation: |
Kessler, Christopher; Eller, Johannes; Gross, Joachim; Hansen, Niels, 2021, "Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'", https://doi.org/10.18419/darus-1775, DaRUS, V1, UNF:6:kTnkyWKU1qxxwfkXXMvp8w== [fileUNF] |
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Citation |
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Title: |
Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations' |
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Identification Number: |
doi:10.18419/darus-1775 |
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Authoring Entity: |
Kessler, Christopher (Universität Stuttgart) |
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Eller, Johannes (Universität Stuttgart) |
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Gross, Joachim (Universität Stuttgart) |
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Hansen, Niels (Universität Stuttgart) |
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Grant Number: |
358283783 - SFB 1333 |
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Grant Number: |
327154368 - SFB 1313 |
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Distributor: |
DaRUS |
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Access Authority: |
Hansen, Niels |
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Depositor: |
Kessler, Christopher |
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Date of Deposit: |
2021-03-22 |
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Holdings Information: |
https://doi.org/10.18419/darus-1775 |
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Study Scope |
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Keywords: |
Physics, Adsorption, Classical Density Functional Theory, Monte Carlo |
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Abstract: |
This dataset contains results from classical Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) Simulation. We report excellent agreement between the fluid theoretical approach (DFT), which is a more coarse grained approach and stochastic simulation (GCMC) on an atomistic level. For more detailed information please review the related publication.<br> All Data is presented in a jupyter notebook and for a fast overview without executing the notebook also as pdf-file.<br> Furthermore the dataset contains the modified cif files of Tppa-1 COF and 2,3-Dha-Tph COF. Force field and input files for raspa-code are given in the folder "raspa_files".<br> <br> We recommend viewing the data by choosing the option "Tree". |
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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: |
Kessler, Christopher; Eller, Johannes; Gross, Joachim; Hansen, Niels: Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations. Microporous and Mesoporous Materials, 324 (2021), 111263 |
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Identification Number: |
10.1016/j.micromeso.2021.111263 |
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Bibliographic Citation: |
Kessler, Christopher; Eller, Johannes; Gross, Joachim; Hansen, Niels: Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations. Microporous and Mesoporous Materials, 324 (2021), 111263 |
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File Description--f65196 |
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File: DFT_Dha_298_ethane.tab |
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Notes: |
UNF:6:jrEycN9PFbgfS6fSDc3Ivg== |
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File Description--f65193 |
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File: DFT_Dha_298_methane.tab |
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Notes: |
UNF:6:KTWsEo7F4kFLJ/AjXenPCw== |
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File Description--f65191 |
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File: DFT_Dha_298_methane_ethane_x01.tab |
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Notes: |
UNF:6:iR7w/C9Yogy9TlJzdTJWYw== |
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File Description--f65206 |
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File: DFT_Dha_298_methane_ethane_x04.tab |
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Notes: |
UNF:6:vdZStXmBY1+VWnCBn1sx8A== |
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File Description--f65198 |
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File: DFT_Dha_298_methane_ethane_x06.tab |
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Notes: |
UNF:6:PZSftml6Dz7zJUfa3lIioQ== |
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File Description--f65224 |
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File: DFT_Dha_298_methane_ethane_x08.tab |
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Notes: |
UNF:6:X+JUsEr++/gJdNj2jJeenA== |
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File Description--f65239 |
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File: DFT_Dha_298_n-butane.tab |
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Notes: |
UNF:6:nJyb30XLvsGBqYSTWkUpAg== |
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File Description--f65181 |
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File: DFT_Dha_298_nitrogen.tab |
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Notes: |
UNF:6:JuGwuDDXLu6NxSeGkL5Cjg== |
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File Description--f65190 |
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File: GCMC_Dha_298_ethane.tab |
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Notes: |
UNF:6:9voH8l3B5C3eTF0fVI18Vw== |
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File Description--f65227 |
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File: GCMC_Dha_298_methane.tab |
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Notes: |
UNF:6:Xt/ib8YYTFiRCXAow2HnRw== |
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File Description--f65209 |
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File: GCMC_Dha_298_methane_ethane_x01.tab |
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Notes: |
UNF:6:3I1bz9cfYDkyGRQ5X4Evqg== |
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File Description--f65199 |
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File: GCMC_Dha_298_methane_ethane_x04.tab |
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Notes: |
UNF:6:2MLHy2R2ZgcrqQ8DYwfo8w== |
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File Description--f65178 |
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File: GCMC_Dha_298_methane_ethane_x06.tab |
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Notes: |
UNF:6:ygcohAuBUWxN0I6vr5ZQ6g== |
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File Description--f65218 |
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File: GCMC_Dha_298_methane_ethane_x08.tab |
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Notes: |
UNF:6:m2sJfjvjmsM/qkjm+mRycg== |
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File Description--f65214 |
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File: GCMC_Dha_298_n-butane.tab |
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Notes: |
UNF:6:LtxCZbTVZ3V5P8nAqBKhTg== |
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File Description--f65205 |
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File: GCMC_Dha_298_nitrogen.tab |
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Notes: |
UNF:6:BxHTMLw14gOhqzKjq3/2Hw== |
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File Description--f65174 |
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File: GCMC_Dha_298_nitrogen_noFrameworkCharges.tab |
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Notes: |
UNF:6:PSZpqrfVVLdcaBiCh2bgNg== |
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File Description--f65219 |
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File: GCMC_Dha_298_ethane_fug.tab |
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Notes: |
UNF:6:njPZyZDy24D1qsYSqvb68g== |
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File Description--f65230 |
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File: GCMC_Dha_298_methane_fug.tab |
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Notes: |
UNF:6:4qrmt008/3cszN3lNCYD+Q== |
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File Description--f65213 |
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File: GCMC_Dha_298_n-butane_fug.tab |
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Notes: |
UNF:6:GU1gYVZLEmA3YN8CyRRBXQ== |
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File Description--f65186 |
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File: GCMC_TpPa_298_methane_fug.tab |
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Notes: |
UNF:6:LlQ6t3yuB7B0jvAn7EJl7w== |
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File Description--f65234 |
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File: GCMC_TpPa_298_n-butane_fug.tab |
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Notes: |
UNF:6:3xfm0DaT020/oCx9arWpFg== |
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File Description--f65216 |
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File: DFT_TpPA_298_methane.tab |
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Notes: |
UNF:6:Ay2roh1Gf4mKV3l8/FGYHg== |
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File Description--f65204 |
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File: DFT_TpPA_298_methane_n-butane_x02.tab |
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Notes: |
UNF:6:gmnCkWNflUJUAOMoaQq6UQ== |
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File Description--f65231 |
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File: DFT_TpPA_298_methane_n-butane_x04.tab |
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Notes: |
UNF:6:rytvMj7sYKQSVMJjH21zzA== |
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File Description--f65237 |
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File: DFT_TpPA_298_methane_n-butane_x06.tab |
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Notes: |
UNF:6:zm4oWrLxKmDwe7MFYBTfpg== |
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File Description--f65187 |
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File: DFT_TpPA_298_methane_n-butane_x08.tab |
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Notes: |
UNF:6:fk74HcQhag8cAleZidntxg== |
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File Description--f65243 |
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File: DFT_TpPA_298_n-butane.tab |
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Notes: |
UNF:6:llzi8PT5Yf7E6kd4vkG2BQ== |
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File Description--f65194 |
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File: DFT_TpPA_298_nitrogen.tab |
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Notes: |
UNF:6:Fi+yFKSqvDI9TZwra9FD2g== |
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File Description--f65175 |
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File: GCMC_TpPA_298_methane.tab |
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Notes: |
UNF:6:9vQxOCZHDXv1Uf1SEH/6sA== |
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File Description--f65217 |
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File: GCMC_TpPA_298_methane_n-butane_x02.tab |
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Notes: |
UNF:6:lHNT1rIKB2YxbkwvgduMXg== |
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File Description--f65235 |
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File: GCMC_TpPA_298_methane_n-butane_x04.tab |
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Notes: |
UNF:6:j+HT2/nNkdAm2siYNI5y+w== |
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File Description--f65229 |
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File: GCMC_TpPA_298_methane_n-butane_x06.tab |
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Notes: |
UNF:6:YWT3k4OEU9ur89uBm831pA== |
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File Description--f65201 |
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File: GCMC_TpPA_298_methane_n-butane_x08.tab |
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Notes: |
UNF:6:gG1RQud7b+JXA3ycuZYoTg== |
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File Description--f65225 |
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File: GCMC_TpPA_298_n-butane.tab |
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Notes: |
UNF:6:OeYv8lat68lecyM/OZ9ZtA== |
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File Description--f65183 |
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File: GCMC_TpPA_298_nitrogen.tab |
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Notes: |
UNF:6:QefjcP5MvSoNnFKqHWTMPg== |
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File Description--f65223 |
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File: GCMC_TpPA_298_nitrogen_noFrameworkCharges.tab |
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Notes: |
UNF:6:oxRs0X3UP51kUU+hmN/02A== |
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List of Variables: |
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Variables |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65196 Location: |
Variable Format: character Notes: UNF:6:jrEycN9PFbgfS6fSDc3Ivg== |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65193 Location: |
Variable Format: character Notes: UNF:6:KTWsEo7F4kFLJ/AjXenPCw== |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65191 Location: |
Variable Format: character Notes: UNF:6:iR7w/C9Yogy9TlJzdTJWYw== |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65206 Location: |
Variable Format: character Notes: UNF:6:vdZStXmBY1+VWnCBn1sx8A== |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65198 Location: |
Variable Format: character Notes: UNF:6:PZSftml6Dz7zJUfa3lIioQ== |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65224 Location: |
Variable Format: character Notes: UNF:6:X+JUsEr++/gJdNj2jJeenA== |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65239 Location: |
Variable Format: character Notes: UNF:6:nJyb30XLvsGBqYSTWkUpAg== |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65181 Location: |
Variable Format: character Notes: UNF:6:JuGwuDDXLu6NxSeGkL5Cjg== |
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f65190 Location: |
Variable Format: character Notes: UNF:6:9voH8l3B5C3eTF0fVI18Vw== |
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f65227 Location: |
Variable Format: character Notes: UNF:6:Xt/ib8YYTFiRCXAow2HnRw== |
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f65209 Location: |
Variable Format: character Notes: UNF:6:3I1bz9cfYDkyGRQ5X4Evqg== |
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f65199 Location: |
Variable Format: character Notes: UNF:6:2MLHy2R2ZgcrqQ8DYwfo8w== |
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f65178 Location: |
Variable Format: character Notes: UNF:6:ygcohAuBUWxN0I6vr5ZQ6g== |
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f65218 Location: |
Variable Format: character Notes: UNF:6:m2sJfjvjmsM/qkjm+mRycg== |
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f65214 Location: |
Variable Format: character Notes: UNF:6:LtxCZbTVZ3V5P8nAqBKhTg== |
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f65205 Location: |
Variable Format: character Notes: UNF:6:BxHTMLw14gOhqzKjq3/2Hw== |
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f65174 Location: |
Variable Format: character Notes: UNF:6:PSZpqrfVVLdcaBiCh2bgNg== |
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f65219 Location: |
Variable Format: character Notes: UNF:6:njPZyZDy24D1qsYSqvb68g== |
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f65230 Location: |
Variable Format: character Notes: UNF:6:4qrmt008/3cszN3lNCYD+Q== |
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f65213 Location: |
Variable Format: character Notes: UNF:6:GU1gYVZLEmA3YN8CyRRBXQ== |
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f65186 Location: |
Variable Format: character Notes: UNF:6:LlQ6t3yuB7B0jvAn7EJl7w== |
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f65234 Location: |
Variable Format: character Notes: UNF:6:3xfm0DaT020/oCx9arWpFg== |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65216 Location: |
Variable Format: character Notes: UNF:6:Ay2roh1Gf4mKV3l8/FGYHg== |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65204 Location: |
Variable Format: character Notes: UNF:6:gmnCkWNflUJUAOMoaQq6UQ== |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65231 Location: |
Variable Format: character Notes: UNF:6:rytvMj7sYKQSVMJjH21zzA== |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65237 Location: |
Variable Format: character Notes: UNF:6:zm4oWrLxKmDwe7MFYBTfpg== |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65187 Location: |
Variable Format: character Notes: UNF:6:fk74HcQhag8cAleZidntxg== |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65243 Location: |
Variable Format: character Notes: UNF:6:llzi8PT5Yf7E6kd4vkG2BQ== |
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# pressure/bar partial_density mu_excess N_ads Omega/kT residuum |
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f65194 Location: |
Variable Format: character Notes: UNF:6:Fi+yFKSqvDI9TZwra9FD2g== |
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f65175 Location: |
Variable Format: character Notes: UNF:6:9vQxOCZHDXv1Uf1SEH/6sA== |
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f65217 Location: |
Variable Format: character Notes: UNF:6:lHNT1rIKB2YxbkwvgduMXg== |
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f65235 Location: |
Variable Format: character Notes: UNF:6:j+HT2/nNkdAm2siYNI5y+w== |
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f65229 Location: |
Variable Format: character Notes: UNF:6:YWT3k4OEU9ur89uBm831pA== |
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f65201 Location: |
Variable Format: character Notes: UNF:6:gG1RQud7b+JXA3ycuZYoTg== |
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f65225 Location: |
Variable Format: character Notes: UNF:6:OeYv8lat68lecyM/OZ9ZtA== |
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f65183 Location: |
Variable Format: character Notes: UNF:6:QefjcP5MvSoNnFKqHWTMPg== |
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f65223 Location: |
Variable Format: character Notes: UNF:6:oxRs0X3UP51kUU+hmN/02A== |
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Label: |
jupyter_notebook.ipynb |
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Notes: |
application/x-ipynb+json |
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Label: |
jupyter_notebook.pdf |
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Notes: |
application/pdf |
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Label: |
2_3_Dha_Tph_QEq.cif |
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Notes: |
chemical/x-cif |
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Label: |
TpPA-1_CSD_QEq_1_1_1_P1.cif |
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Notes: |
chemical/x-cif |
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Label: |
Untitled-checkpoint.ipynb |
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Notes: |
application/x-ipynb+json |
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Label: |
DFT_Dha.xyz |
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Notes: |
chemical/x-xyz |
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Label: |
methane_0.1_ethane.dat |
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Notes: |
text/x-fixed-field |
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Label: |
methane_0.2_butane.dat |
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Notes: |
text/x-fixed-field |
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Label: |
methane_0.4_butane.dat |
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Notes: |
text/x-fixed-field |
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Label: |
methane_0.4_ethane.dat |
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Notes: |
text/x-fixed-field |
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Label: |
methane_0.6_butane.dat |
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Notes: |
text/x-fixed-field |
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Label: |
methane_0.6_ethane.dat |
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Notes: |
text/x-fixed-field |
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Label: |
methane_0.8_butane.dat |
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Notes: |
text/x-fixed-field |
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Label: |
methane_0.8_ethane.dat |
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Notes: |
text/x-fixed-field |
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Label: |
DFT_TpPA.xyz |
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Notes: |
chemical/x-xyz |
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Label: |
conversion.py |
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Notes: |
text/x-python |
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Label: |
formatting.py |
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Notes: |
text/x-python |
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Label: |
iast.py |
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Notes: |
text/x-python |
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Label: |
reading.py |
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Notes: |
text/x-python |
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Label: |
__init__.py |
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Notes: |
text/x-python |
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Label: |
formatting.cpython-37.pyc |
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Notes: |
application/octet-stream |
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Label: |
iast.cpython-37.pyc |
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Notes: |
application/octet-stream |
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Label: |
reading.cpython-37.pyc |
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Notes: |
application/octet-stream |
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Label: |
test.cpython-37.pyc |
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Notes: |
application/octet-stream |
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Label: |
__init__.cpython-37.pyc |
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Notes: |
application/octet-stream |
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Label: |
C1.def |
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Notes: |
text/plain |
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Label: |
C2.def |
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Notes: |
text/plain |
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Label: |
C4.def |
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Notes: |
text/plain |
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Label: |
force_field.def |
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Notes: |
text/plain |
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Label: |
force_field_mixing_rules.def |
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Notes: |
text/plain |
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Label: |
N2.def |
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Notes: |
text/plain |
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Label: |
pseudo_atoms.def |
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Notes: |
text/plain |
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Label: |
raspa_input_mixture.input |
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Notes: |
application/octet-stream |
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Label: |
raspa_input_pure.input |
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Notes: |
application/octet-stream |