Self diffusion of argon in flexible, single wall, carbon nanotubes
The high-throughput Condor environment now allows many simulations to be performed on
related systems, whether the focus is on improving the statistics or on broadening the range
of conditions under which these simulations run. We illustrate the scope of the approach by
using equilibrium molecular dynamics (EMD) to calculate self-diffusivities of argon atoms
diffusing through single wall carbon nanotubes (SWNT). The diameters of the tubes and
their helicities were varied and different argon loadings were studied. We also considered …
related systems, whether the focus is on improving the statistics or on broadening the range
of conditions under which these simulations run. We illustrate the scope of the approach by
using equilibrium molecular dynamics (EMD) to calculate self-diffusivities of argon atoms
diffusing through single wall carbon nanotubes (SWNT). The diameters of the tubes and
their helicities were varied and different argon loadings were studied. We also considered …
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