Issue 16, 2007

Using γ distributions to predict self-diffusivities and density of states of fluids confined in carbon nanotubes

Abstract

The density of states of rare gas atoms confined in carbon nanotubes is analyzed using a recently proposed model based on γ distributions [Krishnan and Ayappa, J. Chem. Phys., 124 144503 (2006)]. The inputs into the model are the 2nd and 4th frequency moments that are obtained from molecular dynamics simulations. The predicted density of states, velocity autocorrelation functions and self-diffusivities are compared with those obtained from molecular dynamics simulations, for different nanotube loadings and temperatures. All results are reported for argon confined in a (16,16) carbon nanotube. The model predictions are extremely accurate at intermediate reduced densities of ρσ3 = 0.3, 0.4, where the majority of the self-diffusivity predictions lie within 10% of the simulation results. Since the frequency moments can be also obtained from Monte Carlo simulations, the study suggests an alternate route to the system dynamics of strongly confined fluids.

Graphical abstract: Using γ distributions to predict self-diffusivities and density of states of fluids confined in carbon nanotubes

Article information

Article type
Paper
Submitted
25 Sep 2006
Accepted
26 Jan 2007
First published
21 Feb 2007

Phys. Chem. Chem. Phys., 2007,9, 1952-1961

Using γ distributions to predict self-diffusivities and density of states of fluids confined in carbon nanotubes

V. Choudhary and K. G. Ayappa, Phys. Chem. Chem. Phys., 2007, 9, 1952 DOI: 10.1039/B613900K

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