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Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"

, , , , und . Dataset, (2025)Related to: Teh, T. W., Franz, P., Stierle, R., Hansen, N., & Gross, J. (2025). Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations. Molecular Physics. doi: 10.1080/00268976.2025.2471510.
DOI: 10.18419/darus-4710

Zusammenfassung

The data that support the findings of the article "Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations". The dataset includes all adsorption data obtained from GCMC simulations (data_gcmc), from classical DFT calculations (data_dft) and RASPA input files (raspa). The GCMC data and RASPA input files are separated into folders that corresponds to different force fields applied as in the publication.

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