http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
1.
Braga, Scheila Furtado; Galvao, Douglas Soares
Molecular dynamics simulation of single wall carbon nanotubes polymerization under compression Journal Article
Em: Journal of Computational Chemistry, vol. 28, não 10, pp. 1724–1734, 2007.
@article{braga2007molecular,
title = {Molecular dynamics simulation of single wall carbon nanotubes polymerization under compression},
author = {Braga, Scheila Furtado and Galvao, Douglas Soares},
url = {http://onlinelibrary.wiley.com/store/10.1002/jcc.20684/asset/20684_ftp.pdf?v=1&t=i52l5iyb&s=94cda082eed01cd61890fffe50aad5e26cdda7d1},
year = {2007},
date = {2007-01-01},
journal = {Journal of Computational Chemistry},
volume = {28},
number = {10},
pages = {1724--1734},
publisher = {Wiley Subscription Services, Inc., A Wiley Company},
abstract = {Single wall carbon nanotubes (SWCNTs) often aggregate into bundles of hundreds of weakly interacting
tubes. Their cross-polymerization opens new possibilities for the creation of new super-hard materials. New mechanical
and electronic properties are expected from these condensed structures, as well as novel potential applications. Previous
theoretical results presented geometric modifications involving changes in the radial section of the compressed tubes
as the explanation to the experimental measurements of structural changes during tube compression. We report here
results from molecular dynamics simulations of the SWCNTs polymerization for small diameter arm chair tubes under
compression. Hydrostatic and piston-type compression of SWCNTs have been simulated for different temperatures and
rates of compression. Our results indicate that large diameter tubes (10,10) are unlike to polymerize while small diameter
ones (around 5 Å) polymerize even at room temperature. Other interesting results are the observation of the appearance
of spontaneous scroll-like structures and also the so-called tubulane motifs, which were predicted in the literature more
than a decade ago},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Single wall carbon nanotubes (SWCNTs) often aggregate into bundles of hundreds of weakly interacting
tubes. Their cross-polymerization opens new possibilities for the creation of new super-hard materials. New mechanical
and electronic properties are expected from these condensed structures, as well as novel potential applications. Previous
theoretical results presented geometric modifications involving changes in the radial section of the compressed tubes
as the explanation to the experimental measurements of structural changes during tube compression. We report here
results from molecular dynamics simulations of the SWCNTs polymerization for small diameter arm chair tubes under
compression. Hydrostatic and piston-type compression of SWCNTs have been simulated for different temperatures and
rates of compression. Our results indicate that large diameter tubes (10,10) are unlike to polymerize while small diameter
ones (around 5 Å) polymerize even at room temperature. Other interesting results are the observation of the appearance
of spontaneous scroll-like structures and also the so-called tubulane motifs, which were predicted in the literature more
than a decade ago
tubes. Their cross-polymerization opens new possibilities for the creation of new super-hard materials. New mechanical
and electronic properties are expected from these condensed structures, as well as novel potential applications. Previous
theoretical results presented geometric modifications involving changes in the radial section of the compressed tubes
as the explanation to the experimental measurements of structural changes during tube compression. We report here
results from molecular dynamics simulations of the SWCNTs polymerization for small diameter arm chair tubes under
compression. Hydrostatic and piston-type compression of SWCNTs have been simulated for different temperatures and
rates of compression. Our results indicate that large diameter tubes (10,10) are unlike to polymerize while small diameter
ones (around 5 Å) polymerize even at room temperature. Other interesting results are the observation of the appearance
of spontaneous scroll-like structures and also the so-called tubulane motifs, which were predicted in the literature more
than a decade ago
2.
Braga, SF; Galvao, DS
Single wall carbon nanotubes polymerization under compression: An atomistic molecular dynamics study Journal Article
Em: Chemical physics letters, vol. 419, não 4, pp. 394–399, 2006.
@article{braga2006single,
title = {Single wall carbon nanotubes polymerization under compression: An atomistic molecular dynamics study},
author = {Braga, SF and Galvao, DS},
url = {http://www.sciencedirect.com/science/article/pii/S0009261405018592},
year = {2006},
date = {2006-01-01},
journal = {Chemical physics letters},
volume = {419},
number = {4},
pages = {394--399},
publisher = {Elsevier},
abstract = {Recently, it was reported experimental observations of crosslinking between carbon nanotubes (CNTs) under pressure. Similarly to CNT growth formation the details of these polymerization processes are still unclear. In this work, we report a molecular dynamics simulation of the polymerization of a bundle of single-wall carbon nanotubes under compression using Brenner reactive potentials. Our results show that for small tube diameters extensive crosslinking formation can occur. For larger tube diameter, we obtained the first theoretical evidences that scroll-like structures (recently experimentally obtained) can be formed from SWCNTs.
},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Recently, it was reported experimental observations of crosslinking between carbon nanotubes (CNTs) under pressure. Similarly to CNT growth formation the details of these polymerization processes are still unclear. In this work, we report a molecular dynamics simulation of the polymerization of a bundle of single-wall carbon nanotubes under compression using Brenner reactive potentials. Our results show that for small tube diameters extensive crosslinking formation can occur. For larger tube diameter, we obtained the first theoretical evidences that scroll-like structures (recently experimentally obtained) can be formed from SWCNTs.
2007
2.
Braga, Scheila Furtado; Galvao, Douglas Soares
Molecular dynamics simulation of single wall carbon nanotubes polymerization under compression Journal Article
Em: Journal of Computational Chemistry, vol. 28, não 10, pp. 1724–1734, 2007.
Resumo | Links | BibTeX | Tags: Carbon Nanotubes, Mechanical Properties, Molecular Dynamics, New Structures, Polymerization
@article{braga2007molecular,
title = {Molecular dynamics simulation of single wall carbon nanotubes polymerization under compression},
author = {Braga, Scheila Furtado and Galvao, Douglas Soares},
url = {http://onlinelibrary.wiley.com/store/10.1002/jcc.20684/asset/20684_ftp.pdf?v=1&t=i52l5iyb&s=94cda082eed01cd61890fffe50aad5e26cdda7d1},
year = {2007},
date = {2007-01-01},
journal = {Journal of Computational Chemistry},
volume = {28},
number = {10},
pages = {1724--1734},
publisher = {Wiley Subscription Services, Inc., A Wiley Company},
abstract = {Single wall carbon nanotubes (SWCNTs) often aggregate into bundles of hundreds of weakly interacting
tubes. Their cross-polymerization opens new possibilities for the creation of new super-hard materials. New mechanical
and electronic properties are expected from these condensed structures, as well as novel potential applications. Previous
theoretical results presented geometric modifications involving changes in the radial section of the compressed tubes
as the explanation to the experimental measurements of structural changes during tube compression. We report here
results from molecular dynamics simulations of the SWCNTs polymerization for small diameter arm chair tubes under
compression. Hydrostatic and piston-type compression of SWCNTs have been simulated for different temperatures and
rates of compression. Our results indicate that large diameter tubes (10,10) are unlike to polymerize while small diameter
ones (around 5 Å) polymerize even at room temperature. Other interesting results are the observation of the appearance
of spontaneous scroll-like structures and also the so-called tubulane motifs, which were predicted in the literature more
than a decade ago},
keywords = {Carbon Nanotubes, Mechanical Properties, Molecular Dynamics, New Structures, Polymerization},
pubstate = {published},
tppubtype = {article}
}
Single wall carbon nanotubes (SWCNTs) often aggregate into bundles of hundreds of weakly interacting
tubes. Their cross-polymerization opens new possibilities for the creation of new super-hard materials. New mechanical
and electronic properties are expected from these condensed structures, as well as novel potential applications. Previous
theoretical results presented geometric modifications involving changes in the radial section of the compressed tubes
as the explanation to the experimental measurements of structural changes during tube compression. We report here
results from molecular dynamics simulations of the SWCNTs polymerization for small diameter arm chair tubes under
compression. Hydrostatic and piston-type compression of SWCNTs have been simulated for different temperatures and
rates of compression. Our results indicate that large diameter tubes (10,10) are unlike to polymerize while small diameter
ones (around 5 Å) polymerize even at room temperature. Other interesting results are the observation of the appearance
of spontaneous scroll-like structures and also the so-called tubulane motifs, which were predicted in the literature more
than a decade ago
tubes. Their cross-polymerization opens new possibilities for the creation of new super-hard materials. New mechanical
and electronic properties are expected from these condensed structures, as well as novel potential applications. Previous
theoretical results presented geometric modifications involving changes in the radial section of the compressed tubes
as the explanation to the experimental measurements of structural changes during tube compression. We report here
results from molecular dynamics simulations of the SWCNTs polymerization for small diameter arm chair tubes under
compression. Hydrostatic and piston-type compression of SWCNTs have been simulated for different temperatures and
rates of compression. Our results indicate that large diameter tubes (10,10) are unlike to polymerize while small diameter
ones (around 5 Å) polymerize even at room temperature. Other interesting results are the observation of the appearance
of spontaneous scroll-like structures and also the so-called tubulane motifs, which were predicted in the literature more
than a decade ago
2006
1.
Braga, SF; Galvao, DS
Single wall carbon nanotubes polymerization under compression: An atomistic molecular dynamics study Journal Article
Em: Chemical physics letters, vol. 419, não 4, pp. 394–399, 2006.
Resumo | Links | BibTeX | Tags: Carbon Nanotubes, Molecular Dynamics, Polymerization
@article{braga2006single,
title = {Single wall carbon nanotubes polymerization under compression: An atomistic molecular dynamics study},
author = {Braga, SF and Galvao, DS},
url = {http://www.sciencedirect.com/science/article/pii/S0009261405018592},
year = {2006},
date = {2006-01-01},
journal = {Chemical physics letters},
volume = {419},
number = {4},
pages = {394--399},
publisher = {Elsevier},
abstract = {Recently, it was reported experimental observations of crosslinking between carbon nanotubes (CNTs) under pressure. Similarly to CNT growth formation the details of these polymerization processes are still unclear. In this work, we report a molecular dynamics simulation of the polymerization of a bundle of single-wall carbon nanotubes under compression using Brenner reactive potentials. Our results show that for small tube diameters extensive crosslinking formation can occur. For larger tube diameter, we obtained the first theoretical evidences that scroll-like structures (recently experimentally obtained) can be formed from SWCNTs.
},
keywords = {Carbon Nanotubes, Molecular Dynamics, Polymerization},
pubstate = {published},
tppubtype = {article}
}
Recently, it was reported experimental observations of crosslinking between carbon nanotubes (CNTs) under pressure. Similarly to CNT growth formation the details of these polymerization processes are still unclear. In this work, we report a molecular dynamics simulation of the polymerization of a bundle of single-wall carbon nanotubes under compression using Brenner reactive potentials. Our results show that for small tube diameters extensive crosslinking formation can occur. For larger tube diameter, we obtained the first theoretical evidences that scroll-like structures (recently experimentally obtained) can be formed from SWCNTs.
