%0 Generic %1 kessler2021supplementary %A Keßler, Christopher %A Eller, Johannes %A Groß, Joachim %A Hansen, Niels %D 2021 %K %R 10.18419/darus-1775 %T Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations' %X 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. All Data is presented in a jupyter notebook and for a fast overview without executing the notebook also as pdf-file. 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". We recommend viewing the data by choosing the option "Tree".

@misc{kessler2021supplementary, 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. All Data is presented in a jupyter notebook and for a fast overview without executing the notebook also as pdf-file. 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". We recommend viewing the data by choosing the option "Tree".}, added-at = {2023-08-19T11:55:29.000+0200}, affiliation = {Kessler, Christopher/Universität Stuttgart, Eller, Johannes/Universität Stuttgart, Gross, Joachim/Universität Stuttgart, Hansen, Niels/Universität Stuttgart}, author = {Keßler, Christopher and Eller, Johannes and Groß, Joachim and Hansen, Niels}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/28bd1c1f93984ac286033b6d181ed3197/unibiblio}, doi = {10.18419/darus-1775}, howpublished = {Dataset}, interhash = {635c54614c54b51d627d4baf14ed0c4b}, intrahash = {8bd1c1f93984ac286033b6d181ed3197}, keywords = {}, note = {Related to: 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. doi: 10.1016/j.micromeso.2021.111263}, orcid-numbers = {Kessler, Christopher/0000-0003-0928-5041, Eller, Johannes/0000-0002-3244-8999, Gross, Joachim/0000-0001-8632-357X, Hansen, Niels/0000-0003-4366-6120}, timestamp = {2023-08-19T09:55:29.000+0200}, title = {Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'}, year = 2021 }