1.
Solis, Daniel; Damasceno Borges, Daiane; Woellner, Cristiano; Galvao, Douglas
Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures (invited paper) Journal Article
In: ACS Applied Materials and Interfaces, vol. 11, pp. 2670−2676, 2019.
@article{Solis2019,
title = {Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures (invited paper)},
author = {Solis, Daniel and Damasceno Borges, Daiane and Woellner, Cristiano and Galvao,
Douglas},
url = {https://pubs.acs.org/doi/10.1021/acsami.8b03481},
doi = {10.1021/acsami.8b03481},
year = {2019},
date = {2019-01-23},
journal = {ACS Applied Materials and Interfaces},
volume = {11},
pages = {2670−2676},
abstract = {Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes, where acetylenic groups connect benzenoid-like hexagonal rings, with the coexistence of sp and sp2 hybridized carbon atoms. The main differences between graphynes and graphdiynes are the number of acetylenic groups (one and two for graphynes and graphdiynes, respectively). Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized membranes rolled into papyrus-like structures. In this work we studied through molecular dynamics simulations, using reactive potentials, the structural and thermal (up to 1000 K) stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results demonstrate that stable nanoscrolls can be created for all the structures studied here, although they are less stable than corresponding graphene scrolls. This can be elucidated as a result of the higher graphyne/graphdiyne structural porosity in relation to graphene, and as a consequence, the π–π stacking interactions decrease.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes, where acetylenic groups connect benzenoid-like hexagonal rings, with the coexistence of sp and sp2 hybridized carbon atoms. The main differences between graphynes and graphdiynes are the number of acetylenic groups (one and two for graphynes and graphdiynes, respectively). Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized membranes rolled into papyrus-like structures. In this work we studied through molecular dynamics simulations, using reactive potentials, the structural and thermal (up to 1000 K) stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results demonstrate that stable nanoscrolls can be created for all the structures studied here, although they are less stable than corresponding graphene scrolls. This can be elucidated as a result of the higher graphyne/graphdiyne structural porosity in relation to graphene, and as a consequence, the π–π stacking interactions decrease.
2.
Solis, Daniel; Borges, Daiane D.; Woellner, Cristiano F.; Galvao, Douglas S.
Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures Online
2018, visited: 02.03.2018, (preprint ArXiv: 1803.00154).
@online{Solis2018b,
title = {Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures},
author = {Daniel Solis and Daiane D. Borges and Cristiano F. Woellner and Douglas S. Galvao},
url = {https://arxiv.org/abs/1803.00154},
year = {2018},
date = {2018-03-02},
urldate = {2018-03-02},
abstract = {Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes,
where acetylenic groups connect benzenoid-like hexagonal rings, with the co-existence of sp and
sp
2 hybridized carbon atoms. The main differences between graphynes and graphdiynes are the
number of acetylenic groups (one and two for graphynes and graphdiynes, respectively).
Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized
membranes rolled up into papyrus-like structures. In this work we investigated through fully
atomistic reactive molecular dynamics simulations the structural and thermal (up to 1000K)
stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results show that stable nanoscrolls
can be formed for all the structures investigated here, although they are less stable than
corresponding graphene scrolls. This can be explained as a consequence of the higher
graphyne/graphdiyne structural porosity in relation to graphene, which results in decreased π-π
stacking interactions. },
note = {preprint ArXiv: 1803.00154},
keywords = {},
pubstate = {published},
tppubtype = {online}
}
Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes,
where acetylenic groups connect benzenoid-like hexagonal rings, with the co-existence of sp and
sp
2 hybridized carbon atoms. The main differences between graphynes and graphdiynes are the
number of acetylenic groups (one and two for graphynes and graphdiynes, respectively).
Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized
membranes rolled up into papyrus-like structures. In this work we investigated through fully
atomistic reactive molecular dynamics simulations the structural and thermal (up to 1000K)
stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results show that stable nanoscrolls
can be formed for all the structures investigated here, although they are less stable than
corresponding graphene scrolls. This can be explained as a consequence of the higher
graphyne/graphdiyne structural porosity in relation to graphene, which results in decreased π-π
stacking interactions.
where acetylenic groups connect benzenoid-like hexagonal rings, with the co-existence of sp and
sp
2 hybridized carbon atoms. The main differences between graphynes and graphdiynes are the
number of acetylenic groups (one and two for graphynes and graphdiynes, respectively).
Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized
membranes rolled up into papyrus-like structures. In this work we investigated through fully
atomistic reactive molecular dynamics simulations the structural and thermal (up to 1000K)
stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results show that stable nanoscrolls
can be formed for all the structures investigated here, although they are less stable than
corresponding graphene scrolls. This can be explained as a consequence of the higher
graphyne/graphdiyne structural porosity in relation to graphene, which results in decreased π-π
stacking interactions.
3.
Jaques, Ygor M; Galvao, Douglas S
Nanodroplets Behavior on Graphdiyne Membranes Journal Article
In: MRS Advances, vol. 2017, pp. 1-6, 2017.
@article{Jaques2017,
title = {Nanodroplets Behavior on Graphdiyne Membranes},
author = {Jaques, Ygor M and Galvao, Douglas S},
url = {https://www.cambridge.org/core/journals/mrs-advances/article/nanodroplets-behavior-on-graphdiyne-membranes/16AD56CAD07570E7F4F194A56E9680C3},
doi = {10.1557/adv.2017.128},
year = {2017},
date = {2017-01-30},
journal = {MRS Advances},
volume = {2017},
pages = {1-6},
abstract = {In this work we have investigated, by fully atomistic reactive (force field ReaxFF) molecular dynamics simulations, some aspects of impact dynamics of water nanodroplets on graphdiyne-like membranes. We simulated graphdiyne-supported membranes impacted by nanodroplets at different velocities (from 100 up to 1500 m/s). The results show that due to the graphdiyne porous and elastic structure, the droplets present an impact dynamics very complex in relation to the ones observed for graphene membranes. Under impact the droplets spread over the surface with a maximum contact radius proportional to the impact velocity. Depending on the energy impact value, a number of water molecules were able to percolate the nanopore sheets. However, even in these cases the droplet shape is preserved and the main differences between the different impact velocities cases reside on the splashing pattern at the maximum spreading.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this work we have investigated, by fully atomistic reactive (force field ReaxFF) molecular dynamics simulations, some aspects of impact dynamics of water nanodroplets on graphdiyne-like membranes. We simulated graphdiyne-supported membranes impacted by nanodroplets at different velocities (from 100 up to 1500 m/s). The results show that due to the graphdiyne porous and elastic structure, the droplets present an impact dynamics very complex in relation to the ones observed for graphene membranes. Under impact the droplets spread over the surface with a maximum contact radius proportional to the impact velocity. Depending on the energy impact value, a number of water molecules were able to percolate the nanopore sheets. However, even in these cases the droplet shape is preserved and the main differences between the different impact velocities cases reside on the splashing pattern at the maximum spreading.
2019
3.
Solis, Daniel; Damasceno Borges, Daiane; Woellner, Cristiano; Galvao, Douglas
Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures (invited paper) Journal Article
In: ACS Applied Materials and Interfaces, vol. 11, pp. 2670−2676, 2019.
Abstract | Links | BibTeX | Tags: graphdiynes, Graphynes, Molecular Dynamics, Scrolls
@article{Solis2019,
title = {Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures (invited paper)},
author = {Solis, Daniel and Damasceno Borges, Daiane and Woellner, Cristiano and Galvao,
Douglas},
url = {https://pubs.acs.org/doi/10.1021/acsami.8b03481},
doi = {10.1021/acsami.8b03481},
year = {2019},
date = {2019-01-23},
journal = {ACS Applied Materials and Interfaces},
volume = {11},
pages = {2670−2676},
abstract = {Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes, where acetylenic groups connect benzenoid-like hexagonal rings, with the coexistence of sp and sp2 hybridized carbon atoms. The main differences between graphynes and graphdiynes are the number of acetylenic groups (one and two for graphynes and graphdiynes, respectively). Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized membranes rolled into papyrus-like structures. In this work we studied through molecular dynamics simulations, using reactive potentials, the structural and thermal (up to 1000 K) stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results demonstrate that stable nanoscrolls can be created for all the structures studied here, although they are less stable than corresponding graphene scrolls. This can be elucidated as a result of the higher graphyne/graphdiyne structural porosity in relation to graphene, and as a consequence, the π–π stacking interactions decrease.},
keywords = {graphdiynes, Graphynes, Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {article}
}
Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes, where acetylenic groups connect benzenoid-like hexagonal rings, with the coexistence of sp and sp2 hybridized carbon atoms. The main differences between graphynes and graphdiynes are the number of acetylenic groups (one and two for graphynes and graphdiynes, respectively). Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized membranes rolled into papyrus-like structures. In this work we studied through molecular dynamics simulations, using reactive potentials, the structural and thermal (up to 1000 K) stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results demonstrate that stable nanoscrolls can be created for all the structures studied here, although they are less stable than corresponding graphene scrolls. This can be elucidated as a result of the higher graphyne/graphdiyne structural porosity in relation to graphene, and as a consequence, the π–π stacking interactions decrease.
2018
2.
Solis, Daniel; Borges, Daiane D.; Woellner, Cristiano F.; Galvao, Douglas S.
Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures Online
2018, visited: 02.03.2018, (preprint ArXiv: 1803.00154).
Abstract | Links | BibTeX | Tags: graphdiynes, Graphynes, molcular dynamics, Scrolls
@online{Solis2018b,
title = {Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures},
author = {Daniel Solis and Daiane D. Borges and Cristiano F. Woellner and Douglas S. Galvao},
url = {https://arxiv.org/abs/1803.00154},
year = {2018},
date = {2018-03-02},
urldate = {2018-03-02},
abstract = {Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes,
where acetylenic groups connect benzenoid-like hexagonal rings, with the co-existence of sp and
sp
2 hybridized carbon atoms. The main differences between graphynes and graphdiynes are the
number of acetylenic groups (one and two for graphynes and graphdiynes, respectively).
Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized
membranes rolled up into papyrus-like structures. In this work we investigated through fully
atomistic reactive molecular dynamics simulations the structural and thermal (up to 1000K)
stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results show that stable nanoscrolls
can be formed for all the structures investigated here, although they are less stable than
corresponding graphene scrolls. This can be explained as a consequence of the higher
graphyne/graphdiyne structural porosity in relation to graphene, which results in decreased π-π
stacking interactions. },
note = {preprint ArXiv: 1803.00154},
keywords = {graphdiynes, Graphynes, molcular dynamics, Scrolls},
pubstate = {published},
tppubtype = {online}
}
Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes,
where acetylenic groups connect benzenoid-like hexagonal rings, with the co-existence of sp and
sp
2 hybridized carbon atoms. The main differences between graphynes and graphdiynes are the
number of acetylenic groups (one and two for graphynes and graphdiynes, respectively).
Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized
membranes rolled up into papyrus-like structures. In this work we investigated through fully
atomistic reactive molecular dynamics simulations the structural and thermal (up to 1000K)
stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results show that stable nanoscrolls
can be formed for all the structures investigated here, although they are less stable than
corresponding graphene scrolls. This can be explained as a consequence of the higher
graphyne/graphdiyne structural porosity in relation to graphene, which results in decreased π-π
stacking interactions.
where acetylenic groups connect benzenoid-like hexagonal rings, with the co-existence of sp and
sp
2 hybridized carbon atoms. The main differences between graphynes and graphdiynes are the
number of acetylenic groups (one and two for graphynes and graphdiynes, respectively).
Similarly to graphene nanoscrolls, graphyne and graphdiynes nanoscrolls are nanosized
membranes rolled up into papyrus-like structures. In this work we investigated through fully
atomistic reactive molecular dynamics simulations the structural and thermal (up to 1000K)
stability of α,β,γ-graphyne and α,β,γ-graphdiyne scrolls. Our results show that stable nanoscrolls
can be formed for all the structures investigated here, although they are less stable than
corresponding graphene scrolls. This can be explained as a consequence of the higher
graphyne/graphdiyne structural porosity in relation to graphene, which results in decreased π-π
stacking interactions.
2017
1.
Jaques, Ygor M; Galvao, Douglas S
Nanodroplets Behavior on Graphdiyne Membranes Journal Article
In: MRS Advances, vol. 2017, pp. 1-6, 2017.
Abstract | Links | BibTeX | Tags: Droplet, graphdiynes, Molecular Dynamics, water
@article{Jaques2017,
title = {Nanodroplets Behavior on Graphdiyne Membranes},
author = {Jaques, Ygor M and Galvao, Douglas S},
url = {https://www.cambridge.org/core/journals/mrs-advances/article/nanodroplets-behavior-on-graphdiyne-membranes/16AD56CAD07570E7F4F194A56E9680C3},
doi = {10.1557/adv.2017.128},
year = {2017},
date = {2017-01-30},
journal = {MRS Advances},
volume = {2017},
pages = {1-6},
abstract = {In this work we have investigated, by fully atomistic reactive (force field ReaxFF) molecular dynamics simulations, some aspects of impact dynamics of water nanodroplets on graphdiyne-like membranes. We simulated graphdiyne-supported membranes impacted by nanodroplets at different velocities (from 100 up to 1500 m/s). The results show that due to the graphdiyne porous and elastic structure, the droplets present an impact dynamics very complex in relation to the ones observed for graphene membranes. Under impact the droplets spread over the surface with a maximum contact radius proportional to the impact velocity. Depending on the energy impact value, a number of water molecules were able to percolate the nanopore sheets. However, even in these cases the droplet shape is preserved and the main differences between the different impact velocities cases reside on the splashing pattern at the maximum spreading.},
keywords = {Droplet, graphdiynes, Molecular Dynamics, water},
pubstate = {published},
tppubtype = {article}
}
In this work we have investigated, by fully atomistic reactive (force field ReaxFF) molecular dynamics simulations, some aspects of impact dynamics of water nanodroplets on graphdiyne-like membranes. We simulated graphdiyne-supported membranes impacted by nanodroplets at different velocities (from 100 up to 1500 m/s). The results show that due to the graphdiyne porous and elastic structure, the droplets present an impact dynamics very complex in relation to the ones observed for graphene membranes. Under impact the droplets spread over the surface with a maximum contact radius proportional to the impact velocity. Depending on the energy impact value, a number of water molecules were able to percolate the nanopore sheets. However, even in these cases the droplet shape is preserved and the main differences between the different impact velocities cases reside on the splashing pattern at the maximum spreading.
http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
