Structural Biochar Models produced for "Atomistic Simulations of Volatile Diffusion in Char – Quantifying the Effect of the Pore Size Regime"

Coordinate and Force Field files for biochar models developed in "Atomistic Simulations of Volatile Diffusion in Char – Quantifying the Effect of the Pore Size Regime": 0-char_flakes contains the data for the individual char flake stacks, including GFN2-optimized geometries 1-char_models contains the data for the large periodic biochar models The data is provided in file formats developed by the Computational Materials Group at RUB: www.rochusschmid.de https://github.com/MOFplus/cmc-tools