Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'

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>
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We recommend viewing the data by choosing the option "Tree".