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- W2002923318 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." @default.
- W2002923318 created "2016-06-24" @default.
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- W2002923318 date "2007-01-01" @default.
- W2002923318 modified "2023-09-27" @default.
- W2002923318 title "Using ? distributions to predict self-diffusivities and density of states of fluids confined in carbon nanotubes" @default.
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- W2002923318 doi "https://doi.org/10.1039/b613900k" @default.
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