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.
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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.
|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
|Deposited On:||27 Jan 2009 04:12|
|Last Modified:||27 Jan 2009 04:12|
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