TY - JOUR
T1 - Enhanced carbon dioxide adsorption through carbon nanoscrolls
AU - Mantzalis, Dimitrios
AU - Asproulis, Nikolaos
AU - Drikakis, Dimitris
PY - 2011/12/6
Y1 - 2011/12/6
N2 - 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, CO 2 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.
AB - 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, CO 2 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.
UR - http://www.scopus.com/inward/record.url?scp=84555189284&partnerID=8YFLogxK
U2 - 10.1103/PhysRevE.84.066304
DO - 10.1103/PhysRevE.84.066304
M3 - Article
AN - SCOPUS:84555189284
SN - 1539-3755
VL - 84
JO - Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
JF - Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
IS - 6
M1 - 066304
ER -