1.
Legoas, SB; dos Santos, RPB; Troche, KS; Coluci, VR; Galvao, Douglas S
On the Existence of Ordered Phases of Encapsulated Diamondoids into Carbon Nanotubes Proceedings
Cambridge University Press, vol. 1407, 2012.
@proceedings{legoas2012existence,
title = {On the Existence of Ordered Phases of Encapsulated Diamondoids into Carbon Nanotubes},
author = {Legoas, SB and dos Santos, RPB and Troche, KS and Coluci, VR and Galvao, Douglas S},
url = {http://journals.cambridge.org/action/displayAbstract?fromPage=online&aid=8539583&fileId=S194642741200704X},
year = {2012},
date = {2012-01-01},
journal = {MRS Proceedings},
volume = {1407},
pages = {mrsf11--1407},
publisher = {Cambridge University Press},
abstract = {We have investigated some diamondoids encapsulation into single walled carbon nanotubes (with diameters ranging from1.0 up to 2.2 nm) using fully atomistic molecular dynamics simulations. Diamondoids are the smallest hydrogen-terminated nanosized diamond-like molecules. Diamondois have been investigated for a large class of applications, ranging from oil industry to pharmaceuticals. Molecular ordered phases were observed for the encapsulation of adamantane, diamantane, and dihydroxy diamantanes. Chiral ordered phases, such as; double, triple, 4- and 5-stranded helices were also observed for those diamondoids. Our results also indicate that the modification of diamondoids through chemical functionalization with hydroxyl groups can lead to an enhancement of the molecular packing inside the carbon nanotubes in comparison to non-functionalized molecules. For larger diamondoids (such as, adamantane tetramers), we have not observed long-range ordering, but only a tendency of incomplete helical structural formation.},
keywords = {},
pubstate = {published},
tppubtype = {proceedings}
}
We have investigated some diamondoids encapsulation into single walled carbon nanotubes (with diameters ranging from1.0 up to 2.2 nm) using fully atomistic molecular dynamics simulations. Diamondoids are the smallest hydrogen-terminated nanosized diamond-like molecules. Diamondois have been investigated for a large class of applications, ranging from oil industry to pharmaceuticals. Molecular ordered phases were observed for the encapsulation of adamantane, diamantane, and dihydroxy diamantanes. Chiral ordered phases, such as; double, triple, 4- and 5-stranded helices were also observed for those diamondoids. Our results also indicate that the modification of diamondoids through chemical functionalization with hydroxyl groups can lead to an enhancement of the molecular packing inside the carbon nanotubes in comparison to non-functionalized molecules. For larger diamondoids (such as, adamantane tetramers), we have not observed long-range ordering, but only a tendency of incomplete helical structural formation.
2.
Garcez, Karl M; Moreira, Edvan; Azevedo, David L; Galvao, Douglas S
Neon atoms oscillating inside carbon and boron nitride nanotubes: a fully atomistic molecular dynamics investigation Journal Article
In: Molecular Simulation, vol. 36, no. 9, pp. 639–643, 2010.
@article{garcez2010neon,
title = {Neon atoms oscillating inside carbon and boron nitride nanotubes: a fully atomistic molecular dynamics investigation},
author = {Garcez, Karl M and Moreira, Edvan and Azevedo, David L and Galvao, Douglas S},
url = {http://www.tandfonline.com/doi/abs/10.1080/08927020903463926#.VLfp54rF-2o},
year = {2010},
date = {2010-01-01},
journal = {Molecular Simulation},
volume = {36},
number = {9},
pages = {639--643},
publisher = {Taylor & Francis Group},
abstract = {In the present work, based on extensive fully atomistic molecular dynamics simulations, we discuss the dynamics of neon atoms oscillating inside (5,5) single-walled carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs). Our results show that sustained high-frequency oscillatory regimes are possible for a large range of temperatures. Our results also show that the general features of the oscillations are quite similar to those observed in CNT and BNNT, in contrast with some speculations in previous works in the literature about the importance of broken symmetry and chirality exhibited by BNNTs.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In the present work, based on extensive fully atomistic molecular dynamics simulations, we discuss the dynamics of neon atoms oscillating inside (5,5) single-walled carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs). Our results show that sustained high-frequency oscillatory regimes are possible for a large range of temperatures. Our results also show that the general features of the oscillations are quite similar to those observed in CNT and BNNT, in contrast with some speculations in previous works in the literature about the importance of broken symmetry and chirality exhibited by BNNTs.
2012
2.
Legoas, SB; dos Santos, RPB; Troche, KS; Coluci, VR; Galvao, Douglas S
On the Existence of Ordered Phases of Encapsulated Diamondoids into Carbon Nanotubes Proceedings
Cambridge University Press, vol. 1407, 2012.
Abstract | Links | BibTeX | Tags: Carbon Nanotubes, Diamondoids, Encapsulation
@proceedings{legoas2012existence,
title = {On the Existence of Ordered Phases of Encapsulated Diamondoids into Carbon Nanotubes},
author = {Legoas, SB and dos Santos, RPB and Troche, KS and Coluci, VR and Galvao, Douglas S},
url = {http://journals.cambridge.org/action/displayAbstract?fromPage=online&aid=8539583&fileId=S194642741200704X},
year = {2012},
date = {2012-01-01},
journal = {MRS Proceedings},
volume = {1407},
pages = {mrsf11--1407},
publisher = {Cambridge University Press},
abstract = {We have investigated some diamondoids encapsulation into single walled carbon nanotubes (with diameters ranging from1.0 up to 2.2 nm) using fully atomistic molecular dynamics simulations. Diamondoids are the smallest hydrogen-terminated nanosized diamond-like molecules. Diamondois have been investigated for a large class of applications, ranging from oil industry to pharmaceuticals. Molecular ordered phases were observed for the encapsulation of adamantane, diamantane, and dihydroxy diamantanes. Chiral ordered phases, such as; double, triple, 4- and 5-stranded helices were also observed for those diamondoids. Our results also indicate that the modification of diamondoids through chemical functionalization with hydroxyl groups can lead to an enhancement of the molecular packing inside the carbon nanotubes in comparison to non-functionalized molecules. For larger diamondoids (such as, adamantane tetramers), we have not observed long-range ordering, but only a tendency of incomplete helical structural formation.},
keywords = {Carbon Nanotubes, Diamondoids, Encapsulation},
pubstate = {published},
tppubtype = {proceedings}
}
We have investigated some diamondoids encapsulation into single walled carbon nanotubes (with diameters ranging from1.0 up to 2.2 nm) using fully atomistic molecular dynamics simulations. Diamondoids are the smallest hydrogen-terminated nanosized diamond-like molecules. Diamondois have been investigated for a large class of applications, ranging from oil industry to pharmaceuticals. Molecular ordered phases were observed for the encapsulation of adamantane, diamantane, and dihydroxy diamantanes. Chiral ordered phases, such as; double, triple, 4- and 5-stranded helices were also observed for those diamondoids. Our results also indicate that the modification of diamondoids through chemical functionalization with hydroxyl groups can lead to an enhancement of the molecular packing inside the carbon nanotubes in comparison to non-functionalized molecules. For larger diamondoids (such as, adamantane tetramers), we have not observed long-range ordering, but only a tendency of incomplete helical structural formation.
2010
1.
Garcez, Karl M; Moreira, Edvan; Azevedo, David L; Galvao, Douglas S
Neon atoms oscillating inside carbon and boron nitride nanotubes: a fully atomistic molecular dynamics investigation Journal Article
In: Molecular Simulation, vol. 36, no. 9, pp. 639–643, 2010.
Abstract | Links | BibTeX | Tags: Boron Nitride, Encapsulation, Molecular Dynamics, Nanotubes
@article{garcez2010neon,
title = {Neon atoms oscillating inside carbon and boron nitride nanotubes: a fully atomistic molecular dynamics investigation},
author = {Garcez, Karl M and Moreira, Edvan and Azevedo, David L and Galvao, Douglas S},
url = {http://www.tandfonline.com/doi/abs/10.1080/08927020903463926#.VLfp54rF-2o},
year = {2010},
date = {2010-01-01},
journal = {Molecular Simulation},
volume = {36},
number = {9},
pages = {639--643},
publisher = {Taylor & Francis Group},
abstract = {In the present work, based on extensive fully atomistic molecular dynamics simulations, we discuss the dynamics of neon atoms oscillating inside (5,5) single-walled carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs). Our results show that sustained high-frequency oscillatory regimes are possible for a large range of temperatures. Our results also show that the general features of the oscillations are quite similar to those observed in CNT and BNNT, in contrast with some speculations in previous works in the literature about the importance of broken symmetry and chirality exhibited by BNNTs.},
keywords = {Boron Nitride, Encapsulation, Molecular Dynamics, Nanotubes},
pubstate = {published},
tppubtype = {article}
}
In the present work, based on extensive fully atomistic molecular dynamics simulations, we discuss the dynamics of neon atoms oscillating inside (5,5) single-walled carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs). Our results show that sustained high-frequency oscillatory regimes are possible for a large range of temperatures. Our results also show that the general features of the oscillations are quite similar to those observed in CNT and BNNT, in contrast with some speculations in previous works in the literature about the importance of broken symmetry and chirality exhibited by BNNTs.
http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
