1.
Braga, SF; Coluci, VR; Baughman, RH; Galvao, DS
Hydrogen storage in carbon nanoscrolls: An atomistic molecular dynamics study Journal Article
In: Chemical Physics Letters, vol. 441, no. 1, pp. 78–82, 2007.
@article{braga2007hydrogen,
title = {Hydrogen storage in carbon nanoscrolls: An atomistic molecular dynamics study},
author = {Braga, SF and Coluci, VR and Baughman, RH and Galvao, DS},
url = {http://www.sciencedirect.com/science/article/pii/S0009261407005209},
year = {2007},
date = {2007-01-01},
journal = {Chemical Physics Letters},
volume = {441},
number = {1},
pages = {78--82},
publisher = {North-Holland},
abstract = {We report molecular dynamics results on the hydrogen uptake in carbon nanoscrolls (CNs). CNs are formed from helically wrapped graphite layers. We observed that at low temperatures significant H2 storage is possible, but at higher temperatures thermal energies drastically reduce this capacity. Only a small fraction of hydrogen is adsorbed between scroll layers. Using temperature as the sorption/desorption variable we have observed that hydrogen can be released from the CN by temperature increase and can be readsorbed when the system is cooled. Higher capacities are expected if the CNs interlayer spacings are increased, making them an attractive nanostructure for H2 storage having fast kinetics for charge/discharge.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We report molecular dynamics results on the hydrogen uptake in carbon nanoscrolls (CNs). CNs are formed from helically wrapped graphite layers. We observed that at low temperatures significant H2 storage is possible, but at higher temperatures thermal energies drastically reduce this capacity. Only a small fraction of hydrogen is adsorbed between scroll layers. Using temperature as the sorption/desorption variable we have observed that hydrogen can be released from the CN by temperature increase and can be readsorbed when the system is cooled. Higher capacities are expected if the CNs interlayer spacings are increased, making them an attractive nanostructure for H2 storage having fast kinetics for charge/discharge.
2.
Coluci, VR; Braga, SF; Baughman, RH; Galvao, DS
Prediction of the hydrogen storage capacity of carbon nanoscrolls Journal Article
In: Physical Review B, vol. 75, no. 12, pp. 125404, 2007.
@article{coluci2007prediction,
title = {Prediction of the hydrogen storage capacity of carbon nanoscrolls},
author = {Coluci, VR and Braga, SF and Baughman, RH and Galvao, DS},
url = {http://journals.aps.org/prb/abstract/10.1103/PhysRevB.75.125404},
year = {2007},
date = {2007-01-01},
journal = {Physical Review B},
volume = {75},
number = {12},
pages = {125404},
publisher = {APS},
abstract = {Classical grand-canonical Monte Carlo simulations were performed to investigate the equilibrium hydrogen storage capacity of carbon nanoscrolls. The results show that hydrogen molecules can be absorbed in the internal cavity as well as on the external surface of the scroll when the interlayer spacing is less than 4.4Å. When the interlayer spacing is increased to 6.4Å, by assuming spacing increase due to intercalation of other species, the hydrogen molecules can also be incorporated in the interlayer galleries, doubling the gravimetric storage capacity and reaching 5.5wt% hydrogen per weight carbon at 150K and 1MPa. Our results showed that intercalated carbon nanoscrolls may be a promissing material for hydrogen storage.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Classical grand-canonical Monte Carlo simulations were performed to investigate the equilibrium hydrogen storage capacity of carbon nanoscrolls. The results show that hydrogen molecules can be absorbed in the internal cavity as well as on the external surface of the scroll when the interlayer spacing is less than 4.4Å. When the interlayer spacing is increased to 6.4Å, by assuming spacing increase due to intercalation of other species, the hydrogen molecules can also be incorporated in the interlayer galleries, doubling the gravimetric storage capacity and reaching 5.5wt% hydrogen per weight carbon at 150K and 1MPa. Our results showed that intercalated carbon nanoscrolls may be a promissing material for hydrogen storage.
3.
Coluci, Vitor; Braga, Scheila F; Baughman, Ray H; Galvao, Douglas S
Hydrogen Storage in Carbon Nanoscrolls: A Molecular Dynamics Study Proceedings
Cambridge University Press, vol. 885, 2005.
@proceedings{coluci2005hydrogen,
title = {Hydrogen Storage in Carbon Nanoscrolls: A Molecular Dynamics Study},
author = {Coluci, Vitor and Braga, Scheila F and Baughman, Ray H and Galvao, Douglas S},
url = {http://journals.cambridge.org/action/displayAbstract?fromPage=online&aid=8012272&fileId=S1946427400039816},
year = {2005},
date = {2005-01-01},
journal = {MRS Proceedings},
volume = {885},
pages = {0885--A06},
publisher = {Cambridge University Press},
abstract = {We carried out molecular dynamics simulations with Tersoff-Brenner potentials in order to investigate the hydrogen uptake mechanisms and storage capacity of carbon nanoscrolls (CNSs). CNSs are jelly roll-like structures formed by wrapping graphene layers. Interlayer adsorption is an option for this material, which does not exist for single and multiwalled carbon nanotubes. We analyzed the processes of hydrogen physisorption and uptake mechanisms. We observed incorporation of hydrogen molecules in both external and internal scroll surfaces. Insertion in the internal cavity and between the scroll layers is responsible for 40% of the total hydrogen adsorption at 77 K.},
keywords = {},
pubstate = {published},
tppubtype = {proceedings}
}
We carried out molecular dynamics simulations with Tersoff-Brenner potentials in order to investigate the hydrogen uptake mechanisms and storage capacity of carbon nanoscrolls (CNSs). CNSs are jelly roll-like structures formed by wrapping graphene layers. Interlayer adsorption is an option for this material, which does not exist for single and multiwalled carbon nanotubes. We analyzed the processes of hydrogen physisorption and uptake mechanisms. We observed incorporation of hydrogen molecules in both external and internal scroll surfaces. Insertion in the internal cavity and between the scroll layers is responsible for 40% of the total hydrogen adsorption at 77 K.
2007
3.
Braga, SF; Coluci, VR; Baughman, RH; Galvao, DS
Hydrogen storage in carbon nanoscrolls: An atomistic molecular dynamics study Journal Article
In: Chemical Physics Letters, vol. 441, no. 1, pp. 78–82, 2007.
Abstract | Links | BibTeX | Tags: Hydrogen Storage, Molecular Dynamics, Scrolls
@article{braga2007hydrogen,
title = {Hydrogen storage in carbon nanoscrolls: An atomistic molecular dynamics study},
author = {Braga, SF and Coluci, VR and Baughman, RH and Galvao, DS},
url = {http://www.sciencedirect.com/science/article/pii/S0009261407005209},
year = {2007},
date = {2007-01-01},
journal = {Chemical Physics Letters},
volume = {441},
number = {1},
pages = {78--82},
publisher = {North-Holland},
abstract = {We report molecular dynamics results on the hydrogen uptake in carbon nanoscrolls (CNs). CNs are formed from helically wrapped graphite layers. We observed that at low temperatures significant H2 storage is possible, but at higher temperatures thermal energies drastically reduce this capacity. Only a small fraction of hydrogen is adsorbed between scroll layers. Using temperature as the sorption/desorption variable we have observed that hydrogen can be released from the CN by temperature increase and can be readsorbed when the system is cooled. Higher capacities are expected if the CNs interlayer spacings are increased, making them an attractive nanostructure for H2 storage having fast kinetics for charge/discharge.},
keywords = {Hydrogen Storage, Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {article}
}
We report molecular dynamics results on the hydrogen uptake in carbon nanoscrolls (CNs). CNs are formed from helically wrapped graphite layers. We observed that at low temperatures significant H2 storage is possible, but at higher temperatures thermal energies drastically reduce this capacity. Only a small fraction of hydrogen is adsorbed between scroll layers. Using temperature as the sorption/desorption variable we have observed that hydrogen can be released from the CN by temperature increase and can be readsorbed when the system is cooled. Higher capacities are expected if the CNs interlayer spacings are increased, making them an attractive nanostructure for H2 storage having fast kinetics for charge/discharge.
2.
Coluci, VR; Braga, SF; Baughman, RH; Galvao, DS
Prediction of the hydrogen storage capacity of carbon nanoscrolls Journal Article
In: Physical Review B, vol. 75, no. 12, pp. 125404, 2007.
Abstract | Links | BibTeX | Tags: Hydrogen Storage, Molecular Dynamics, Monte Carlo, Scrolls
@article{coluci2007prediction,
title = {Prediction of the hydrogen storage capacity of carbon nanoscrolls},
author = {Coluci, VR and Braga, SF and Baughman, RH and Galvao, DS},
url = {http://journals.aps.org/prb/abstract/10.1103/PhysRevB.75.125404},
year = {2007},
date = {2007-01-01},
journal = {Physical Review B},
volume = {75},
number = {12},
pages = {125404},
publisher = {APS},
abstract = {Classical grand-canonical Monte Carlo simulations were performed to investigate the equilibrium hydrogen storage capacity of carbon nanoscrolls. The results show that hydrogen molecules can be absorbed in the internal cavity as well as on the external surface of the scroll when the interlayer spacing is less than 4.4Å. When the interlayer spacing is increased to 6.4Å, by assuming spacing increase due to intercalation of other species, the hydrogen molecules can also be incorporated in the interlayer galleries, doubling the gravimetric storage capacity and reaching 5.5wt% hydrogen per weight carbon at 150K and 1MPa. Our results showed that intercalated carbon nanoscrolls may be a promissing material for hydrogen storage.},
keywords = {Hydrogen Storage, Molecular Dynamics, Monte Carlo, Scrolls},
pubstate = {published},
tppubtype = {article}
}
Classical grand-canonical Monte Carlo simulations were performed to investigate the equilibrium hydrogen storage capacity of carbon nanoscrolls. The results show that hydrogen molecules can be absorbed in the internal cavity as well as on the external surface of the scroll when the interlayer spacing is less than 4.4Å. When the interlayer spacing is increased to 6.4Å, by assuming spacing increase due to intercalation of other species, the hydrogen molecules can also be incorporated in the interlayer galleries, doubling the gravimetric storage capacity and reaching 5.5wt% hydrogen per weight carbon at 150K and 1MPa. Our results showed that intercalated carbon nanoscrolls may be a promissing material for hydrogen storage.
2005
1.
Coluci, Vitor; Braga, Scheila F; Baughman, Ray H; Galvao, Douglas S
Hydrogen Storage in Carbon Nanoscrolls: A Molecular Dynamics Study Proceedings
Cambridge University Press, vol. 885, 2005.
Abstract | Links | BibTeX | Tags: Hydrogen Storage, Molecular Dynamics, Monte Carlo, Scrolls
@proceedings{coluci2005hydrogen,
title = {Hydrogen Storage in Carbon Nanoscrolls: A Molecular Dynamics Study},
author = {Coluci, Vitor and Braga, Scheila F and Baughman, Ray H and Galvao, Douglas S},
url = {http://journals.cambridge.org/action/displayAbstract?fromPage=online&aid=8012272&fileId=S1946427400039816},
year = {2005},
date = {2005-01-01},
journal = {MRS Proceedings},
volume = {885},
pages = {0885--A06},
publisher = {Cambridge University Press},
abstract = {We carried out molecular dynamics simulations with Tersoff-Brenner potentials in order to investigate the hydrogen uptake mechanisms and storage capacity of carbon nanoscrolls (CNSs). CNSs are jelly roll-like structures formed by wrapping graphene layers. Interlayer adsorption is an option for this material, which does not exist for single and multiwalled carbon nanotubes. We analyzed the processes of hydrogen physisorption and uptake mechanisms. We observed incorporation of hydrogen molecules in both external and internal scroll surfaces. Insertion in the internal cavity and between the scroll layers is responsible for 40% of the total hydrogen adsorption at 77 K.},
keywords = {Hydrogen Storage, Molecular Dynamics, Monte Carlo, Scrolls},
pubstate = {published},
tppubtype = {proceedings}
}
We carried out molecular dynamics simulations with Tersoff-Brenner potentials in order to investigate the hydrogen uptake mechanisms and storage capacity of carbon nanoscrolls (CNSs). CNSs are jelly roll-like structures formed by wrapping graphene layers. Interlayer adsorption is an option for this material, which does not exist for single and multiwalled carbon nanotubes. We analyzed the processes of hydrogen physisorption and uptake mechanisms. We observed incorporation of hydrogen molecules in both external and internal scroll surfaces. Insertion in the internal cavity and between the scroll layers is responsible for 40% of the total hydrogen adsorption at 77 K.
http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
