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Over the last few years, significant efforts have been devoted to exploring the capabilities of carbon based structures for gas separation and filtration. In the present study the layering behavior of carbon dioxide transported through carbon nanoscrolls is examined through molecular dynamics simulations. The layering arrangements are investigated for carbon nanoscrolls with intralayer distances spanning from 4.2 to 8.3 Å at temperature of 300 K and pressures ranging from 5 to 20 bars. Characteristic layering structures are developed around the internal and external surfaces of the nanoscroll for all the examined cases. It is shown that the number of layers, their relative strength, and the starting point of bifurcation phenomena vary as a function of the nanoscrolls' intralayer distance, scroll's core radius, CO2 density, and gas structure interactions. It is also shown that the number of carbon dioxide molecules adsorbed per scroll's carbon particles is a function of the scroll's surface-to-volume ratio and is maximized under certain structural configurations. [ABSTRACT FROM AUTHOR]

Abstract: Layering phenomena of carbon dioxide transported through carbon nanotubes are investigated through molecular dynamics simulations. The layering formation is examined for carbon nanotubes spanning from (8,8) to (20,20) subjected to pressures and temperatures that range from 1 to 20bar and 300 to 400K, respectively. Well defined layers are developed around the internal and external surface of the nanotubes for all the examined cases. It is shown that the number of layers along with their relative strength varies as a function of the nanotube’s diameter, size, carbon dioxide density and gas-structure interactions. [Copyright &y& Elsevier]