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Abstract

Summary

As one of the most important parameters describing the dynamic behavior of fluid, diffusion coefficient can be used to evaluate the mobility and viscosity. Under nanoconfinement, the diffusion behavior is quite different from that in bulk space because of the strengthened fluid/pore-wall interaction. In this work, the ‘extra energy barrier’ induced by fluid/wall interaction is emphasized, and the main factors affecting the diffusion behavior, including pore size, temperature, and pore geometry, are discussed. We find that the ‘extra energy barrier’ is significant at the first molecule layer and decreases rapidly within two layers, and when the distance from the wall is greater than 2.5 nm, the ‘extra energy barrier’ can be ignored. However, the temperature almost has no effect on the ‘extra energy barrier’. In addition, the diffusivity of shorter chain n-alkanes is higher than that of the longer ones due to the weaker fluid/wall interaction.

Besides, geometry of nanopores also has a great impact on the apparent diffusion, and it is easier for n-alkane molecules to transport in a slit nanopore than in a circular nanopore because of the curvature effect of the later ones. N-alkane molecules seem to stick to the wall when pore size reduces to 0.5 nm in a slit and 5nm in a circular pore. And when the size of slit and circular pore exceeds 500 nm and 5000 nm, respectively, the existence of the ‘extra energy barrier’ can be ignored and the apparent diffusion is quite similar to that of the macropores.

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/content/papers/10.3997/2214-4609.202133131
2021-04-19
2024-04-27

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Model for the Diffusion of N-alkane Confined in Nanopores: Effect of the Fluid/Pore-Wall Interaction
Conference Proceedings 2021, 1 (2021); https://doi.org/10.3997/2214-4609.202133131
/content/papers/10.3997/2214-4609.202133131
/content/papers/10.3997/2214-4609.202133131
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