Abstract.
We present molecular dynamics simulations in the micro-canonical ensemble of a Lennard-Jones model of nitrogen confined in realistic models for saccharose-based carbons developed in our previous work. We calculate the velocity autocorrelation function and mean-squared displacement, and the self-diffusivities from the latter. We observe that the self-diffusivity increases with temperature and exhibits a maximum with loading or adsorbate density. To the best of our knowledge, a maximum in self-diffusivities has not been observed in molecular dynamics simulations of fluids confined in slit pores.
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Received: 1 January 2003, Published online: 30 October 2003
PACS:
61.43.Gt Powders, porous materials - 68.43.Jk Diffusion of adsorbates, kinetics of coarsening and aggregation - 82.75.Fq Synthesis, structure determination, structure modeling
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Pikunic, J., Gubbins, K.E. Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons. Eur. Phys. J. E 12, 35–40 (2003). https://doi.org/10.1140/epje/i2003-10052-4
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DOI: https://doi.org/10.1140/epje/i2003-10052-4