Using $\gamma$ distributions to predict self-difusivities and density of states of fluids confined in carbon nanotubes

Choudhary, Vinit and Ayappa, KG (2007) Using $\gamma$ distributions to predict self-difusivities and density of states of fluids confined in carbon nanotubes. In: Physical Chemistry Chemical Physics, 9 (16). pp. 1952-1961.

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Abstract

The density of states of rare gas atoms confined in carbon nanotubes is analyzed using a recently proposed model based on g 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 $\rho\sigma^3 = 0.3, 0.4$, 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.

Item Type:	Journal Article
Publication:	Physical Chemistry Chemical Physics
Publisher:	Owner Societies
Additional Information:	Copyright of this article belongs to Owner Societies.
Department/Centre:	Division of Mechanical Sciences > Chemical Engineering
Date Deposited:	30 Jul 2007
Last Modified:	01 Mar 2019 09:30
URI:	http://eprints.iisc.ac.in/id/eprint/11624

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