Nano Archive

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

Choudhary, Vinit and Ayappa, K. G. (2007) Using gamma distributions to predict self-diffusivities and density of states of fluids confined in carbon nanotubes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 9 . pp. 1952-1961.

Full text is not hosted in this archive but may be available via the Official URL, or by requesting a copy from the corresponding author.

Official URL: http://www.rsc.org/publishing/journals/CP/article....

Abstract

The density of states of rare gas atoms confined in carbon nanotubes is analyzed using a recently proposed model based on 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 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:Article
Subjects:Physical Science > Nanophysics
Material Science > Functional and hybrid materials
Material Science > Nanofabrication processes and tools
Analytical Science > Nanotechnology for sensing and actuating
Material Science > Nanochemistry
Material Science > Nanostructured materials
Divisions:Faculty of Engineering, Science and Mathematics > School of Physics
Faculty of Engineering, Science and Mathematics > School of Chemistry
ID Code:3910
Deposited By:JNCASR
Deposited On:27 Jan 2009 04:12
Last Modified:27 Jan 2009 04:12

Repository Staff Only: item control page