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.
Restricted to Registered users only
Download (869Kb) | Request a copy
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|
|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:||19 Sep 2010 04:38|
Actions (login required)