Self-Diffusion Coefficients in Nanoporous Materials from Entropy Scaling

Authors

  • Tiong-Wei Teh Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Germany
  • Rolf Stierle Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Germany
  • Niels Hansen Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Germany
  • Joachim Gross Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Germany

DOI:

https://doi.org/10.62721/diffusion-fundamentals.39.1270

Keywords:

diffusion

References

[1] R. N. B. Ferreira, Y. V. Joshi, F. L. Oliveira, A. Sundaram, A.B. Mhadeshwar, J. Kalyanaraman, B. Luan, M. Steiner, Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture, ChemRxiv (2024).

[2] Y. Rosenfeld, A quasi-universal scaling law for atomic transport in simple fluids, J. Phys.: Condensed Matter, 11(28), (1999) 5415.

[3] M. Hopp, J. Mele, J. Gross, Self-diffusion coefficients from entropy scaling using the PCP-SAFT equation of state, Ind. & Eng. Chem. Res., 57(38), (2018) 12942-12950.

[4] S. Chapman, T.G. Cowling, The mathematical theory of non-uniform gases: an account of the kinetic theory of viscosity, thermal conduction and diffusion in gases. Cambridge university press, 1990.

[5] B. Bursik, R. Stierle, A. Schlaich, P. Rehner, J. Gross, Viscosities of inhomogeneous systems from generalized entropy scaling. Phys. Fluids, 36(4), (2024).

[6] T. W. Teh, P. Franz, R. Stierle, N. Hansen, J. Gross, Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations, Molecular Physics, (2025) e2471510.

[7] M. Knudsen, Eine Revision der Gleichgewichtsbedingung der Gase. Thermische Molekularströmung. Ann. Phys., 336(1), (1909) 205-229.

[8] Y. Liu, J. Fu, J.Wu, High-throughput prediction of the hydration free energies of small molecules from a classical density functional theory. J. Phys. Chem. Lett., 4(21), (2013) 3687-3691.

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Published

2025-11-03

How to Cite

[1]
T.-W. Teh, R. Stierle, N. Hansen, and J. Gross, “Self-Diffusion Coefficients in Nanoporous Materials from Entropy Scaling”, diffus. fundam., vol. 39, Nov. 2025, doi: 10.62721/diffusion-fundamentals.39.1270.

Issue

Vol. 39 (2025): Special Issue Diffusion Fundamentals XI

Section

Extended Abstracts

License

Copyright (c) 2025 Tiong-Wei Teh, Rolf Stierle, Niels Hansen, Joachim Gross

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.