title: Using gamma distributions to predict self-diffusivities and density of states of fluids confined in carbon nanotubes.
abstract: The density of states of rare gas atoms confined in carbon nanotubes is analyzed using a recently proposed model based on gamma 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 rhosigma(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.
authors: Department of Chemical Engineering, Indian Institute of Science, Bangalore 560012, India.
authors: Vinit
authors: V
authors: Choudhary
authors: K G
authors: KG
authors: Ayappa
mesh_terms: D001128:Argon / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D037742:Nanotubes, Carbon; D012996:Solutions; D013816:Thermodynamics
chemical_list: D037742:Nanotubes, Carbon; D012996:Solutions; D001128:Argon