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.
Sean P; Perim Collins, Eric; Daff
Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage Journal Article
In: The Journal of Physical Chemistry C, vol. 123, pp. 1050-1058, 2019.
@article{Collins2019,
title = {Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage},
author = {Collins, Sean P; Perim, Eric; Daff, Thomas D; Skaf, Munir S; Galvao, Douglas Soares; Woo, Tom K},
url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b09447},
doi = {10.1021/acs.jpcc.8b09447},
year = {2019},
date = {2019-01-05},
journal = {The Journal of Physical Chemistry C},
volume = {123},
pages = {1050-1058},
abstract = {Materials for vehicular methane storage have been extensively studied, although no suitable material has been found. In this work, we use molecular simulation to investigate three types of carbon-based materials, Schwarzites, layered graphenes, and carbon nanoscrolls, for use in vehicular methane storage under adsorption conditions of 65 bar and 298 K and desorption conditions of 5.8 bar and 358 K. Ten different Schwarzites were tested and found to have high adsorption with maximums at 273 VSTP/V, but middling deliverable capacities of no more than 131 VSTP/V. Layered graphene and graphene nanoscrolls were found to have extremely high CH4 adsorption capacities of 355 and 339 VSTP/V, respectively, when the interlayer distance was optimized to 11 Å. The deliverable capacities of perfectly layered graphene and graphene nanoscrolls were also found to be exceptional with values of 266 and 252 VSTP/V, respectively, with optimized interlayer distances. These values make idealized graphene and nanoscrolls the record holders for adsorption and deliverable capacities under vehicular methane storage conditions.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Materials for vehicular methane storage have been extensively studied, although no suitable material has been found. In this work, we use molecular simulation to investigate three types of carbon-based materials, Schwarzites, layered graphenes, and carbon nanoscrolls, for use in vehicular methane storage under adsorption conditions of 65 bar and 298 K and desorption conditions of 5.8 bar and 358 K. Ten different Schwarzites were tested and found to have high adsorption with maximums at 273 VSTP/V, but middling deliverable capacities of no more than 131 VSTP/V. Layered graphene and graphene nanoscrolls were found to have extremely high CH4 adsorption capacities of 355 and 339 VSTP/V, respectively, when the interlayer distance was optimized to 11 Å. The deliverable capacities of perfectly layered graphene and graphene nanoscrolls were also found to be exceptional with values of 266 and 252 VSTP/V, respectively, with optimized interlayer distances. These values make idealized graphene and nanoscrolls the record holders for adsorption and deliverable capacities under vehicular methane storage conditions.
3.
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.
4.
Leonardo D Machado Cristiano F Woellner, Pedro AS Autreto; Galvao, Douglas S
Structural Transformations of Carbon and Boron Nitride Nanoscrolls at High Impact Collisions Online
2017, (preprint ArXiv:1711.00378).
@online{Woellner2017,
title = {Structural Transformations of Carbon and Boron Nitride Nanoscrolls at High Impact Collisions},
author = {Cristiano F Woellner, Leonardo D Machado, Pedro AS Autreto, Jose M de Sousa, and Douglas S Galvao},
url = {https://arxiv.org/pdf/1711.00378.pdf},
year = {2017},
date = {2017-11-01},
abstract = {The behavior of nanostructures under high strain-rate conditions has been object of theoretical and experimental investigations in recent years. For instance, it has been shown that carbon and boron nitride nanotubes can be unzipped into nanoribbons at high velocity impacts. However, the response of many nanostructures to high strain-rate conditions is still not completely understood. In this work we have investigated through fully atomistic reactive (ReaxFF) molecular dynamics (MD) simulations the mechanical behavior of carbon (CNS) and boron nitride nanoscrolls (BNS) colliding against solid targets at high velocities,. CNS (BNS) nanoscrolls are graphene (boron nitride) membranes rolled up into papyrus-like
structures. Their open-ended topology leads to unique properties not found in close-ended analogues, such as nanotubes.Our results show that the collision products are mainly determined by impact velocities and by two impact angles, which
define the position of the scroll (i) axis and (ii) open edge relative to the target. Our MD results showed that for appropriate velocities and orientations large-scale deformations and nanoscroll fracture can occur. We also observed unscrolling (scrolls going back to quasi-planar membranes), scroll unzipping into nanoribbons, and significant
reconstruction due to breaking and/or formation of new chemical bonds. For particular edge orientations and velocities, conversion from open to close-ended topology is also possible, due to the fusion of nanoscroll walls.},
note = {preprint ArXiv:1711.00378},
keywords = {},
pubstate = {published},
tppubtype = {online}
}
The behavior of nanostructures under high strain-rate conditions has been object of theoretical and experimental investigations in recent years. For instance, it has been shown that carbon and boron nitride nanotubes can be unzipped into nanoribbons at high velocity impacts. However, the response of many nanostructures to high strain-rate conditions is still not completely understood. In this work we have investigated through fully atomistic reactive (ReaxFF) molecular dynamics (MD) simulations the mechanical behavior of carbon (CNS) and boron nitride nanoscrolls (BNS) colliding against solid targets at high velocities,. CNS (BNS) nanoscrolls are graphene (boron nitride) membranes rolled up into papyrus-like
structures. Their open-ended topology leads to unique properties not found in close-ended analogues, such as nanotubes.Our results show that the collision products are mainly determined by impact velocities and by two impact angles, which
define the position of the scroll (i) axis and (ii) open edge relative to the target. Our MD results showed that for appropriate velocities and orientations large-scale deformations and nanoscroll fracture can occur. We also observed unscrolling (scrolls going back to quasi-planar membranes), scroll unzipping into nanoribbons, and significant
reconstruction due to breaking and/or formation of new chemical bonds. For particular edge orientations and velocities, conversion from open to close-ended topology is also possible, due to the fusion of nanoscroll walls.
structures. Their open-ended topology leads to unique properties not found in close-ended analogues, such as nanotubes.Our results show that the collision products are mainly determined by impact velocities and by two impact angles, which
define the position of the scroll (i) axis and (ii) open edge relative to the target. Our MD results showed that for appropriate velocities and orientations large-scale deformations and nanoscroll fracture can occur. We also observed unscrolling (scrolls going back to quasi-planar membranes), scroll unzipping into nanoribbons, and significant
reconstruction due to breaking and/or formation of new chemical bonds. For particular edge orientations and velocities, conversion from open to close-ended topology is also possible, due to the fusion of nanoscroll walls.
5.
Solis, Daniel; Woellner, Cristiano F; Borges, Daiane D; Galvao, Douglas S
Mechanical and Thermal Stability of Graphyne and Graphdiyne Nanoscrolls Journal Article
In: MRS Advances, vol. 2017, pp. 129-134, 2017.
@article{Solis2017,
title = {Mechanical and Thermal Stability of Graphyne and Graphdiyne Nanoscrolls},
author = {Solis, Daniel and Woellner, Cristiano F and Borges, Daiane D and Galvao, Douglas S},
url = {https://www.cambridge.org/core/journals/mrs-advances/article/mechanical-and-thermal-stability-of-graphyne-and-graphdiyne-nanoscrolls/202E7B7C471411200DE9D05C264726B8},
doi = {10.1557/adv.2017.130},
year = {2017},
date = {2017-02-01},
journal = {MRS Advances},
volume = {2017},
pages = {129-134},
abstract = {Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp2 and sp hybridized atoms. These materials have been theoretically predicted but due to intrinsic difficulties in their synthesis, only recently some of these structures have been experimentally realized. Graphyne nanoscrolls are structures obtained by rolling up graphyne sheets into papyrus-like structures. In this work, we have investigated, through fully atomistic reactive molecular dynamics simulations, the dynamics of nanoscroll formation for a series of graphyne (α, β, and δ types) structures. We have also investigated their thermal stability for a temperature range of 200-1000K. Our results show that stable nanoscrolls can be formed for all structures considered here. Their stability depends on a critical value of the ratio between length and height of the graphyne sheets. Our findings also show that these structures are structurally less stable then graphene-based nanoscrolls. This can be explained by the graphyne higher structural porosity which results in a decreased pi-pi stacking interactions.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp2 and sp hybridized atoms. These materials have been theoretically predicted but due to intrinsic difficulties in their synthesis, only recently some of these structures have been experimentally realized. Graphyne nanoscrolls are structures obtained by rolling up graphyne sheets into papyrus-like structures. In this work, we have investigated, through fully atomistic reactive molecular dynamics simulations, the dynamics of nanoscroll formation for a series of graphyne (α, β, and δ types) structures. We have also investigated their thermal stability for a temperature range of 200-1000K. Our results show that stable nanoscrolls can be formed for all structures considered here. Their stability depends on a critical value of the ratio between length and height of the graphyne sheets. Our findings also show that these structures are structurally less stable then graphene-based nanoscrolls. This can be explained by the graphyne higher structural porosity which results in a decreased pi-pi stacking interactions.
6.
Daff, Thomas D; Collins, Sean P; Durekova, Hana; Perim, E; Skaf, Munir S; Galvão, Douglas S; Woo, Tom K
Evaluation of carbon nanoscroll materials for post-combustion CO2 capture Journal Article
In: Carbon, vol. 101, pp. 218–225, 2016.
@article{Daff2016,
title = {Evaluation of carbon nanoscroll materials for post-combustion CO2 capture},
author = {Daff, Thomas D and Collins, Sean P and Durekova, Hana and Perim, E and Skaf, Munir S and Galvão, Douglas S and Woo, Tom K},
url = {http://www.sciencedirect.com/science/article/pii/S0008622316300604},
doi = {10.1016/j.carbon.2016.01.072},
year = {2016},
date = {2016-02-11},
journal = {Carbon},
volume = {101},
pages = {218–225},
abstract = {Carbon nanoscrolls are similar to multi-walled carbon nanotubes but constructed from rolled graphene sheets into papyrus-like structures. In this work, molecular simulations are used to evaluate the post-combustion CO2 capture properties of nanoscrolls made of graphene, α-, β-, and γ-graphyne, boron nitride, and three types of carbon nitride. The CO2 uptake capacity, CO2/N2 selectivity and CO2 working capacity were computed with grand canonical Monte Carlo simulations at conditions relevant to post-combustion CO2 capture. The interlayer spacing of the nanoscrolls was optimized for each property and sheet material. For graphene nanoscrolls, the optimal interlayer spacing of 7.3 Å was identified for both the CO2 uptake and selectivity, while for working capacity the optimal interlayer spacing was determined to be 8.6 Å. It was found that the CO2 uptake capacity of the materials correlated to the density of the sheets from which they were formed. Nanoscrolls made from graphene and boron nitride, which have the highest number of atoms per unit area, also showed the highest CO2 uptakes. At 0.15 bar CO2, 313 K, graphene and boron nitride nanoscrolls exhibited exceptional CO2 uptake capacities of 7.7 and 8.2 mmol/g, respectively, while also exhibiting high CO2/N2 selectivities of 135 and 153, respectively. Molecular dynamics simulations were used to examine the adsorption kinetics. The simulations showed that an empty graphene nanoscroll with a roll length of 200 Å could adsorb CO2 into the center of the roll within 10 ns. Materials with pores that can allow CO2 to pass through, such as graphynes, showed much faster adsorption times.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Carbon nanoscrolls are similar to multi-walled carbon nanotubes but constructed from rolled graphene sheets into papyrus-like structures. In this work, molecular simulations are used to evaluate the post-combustion CO2 capture properties of nanoscrolls made of graphene, α-, β-, and γ-graphyne, boron nitride, and three types of carbon nitride. The CO2 uptake capacity, CO2/N2 selectivity and CO2 working capacity were computed with grand canonical Monte Carlo simulations at conditions relevant to post-combustion CO2 capture. The interlayer spacing of the nanoscrolls was optimized for each property and sheet material. For graphene nanoscrolls, the optimal interlayer spacing of 7.3 Å was identified for both the CO2 uptake and selectivity, while for working capacity the optimal interlayer spacing was determined to be 8.6 Å. It was found that the CO2 uptake capacity of the materials correlated to the density of the sheets from which they were formed. Nanoscrolls made from graphene and boron nitride, which have the highest number of atoms per unit area, also showed the highest CO2 uptakes. At 0.15 bar CO2, 313 K, graphene and boron nitride nanoscrolls exhibited exceptional CO2 uptake capacities of 7.7 and 8.2 mmol/g, respectively, while also exhibiting high CO2/N2 selectivities of 135 and 153, respectively. Molecular dynamics simulations were used to examine the adsorption kinetics. The simulations showed that an empty graphene nanoscroll with a roll length of 200 Å could adsorb CO2 into the center of the roll within 10 ns. Materials with pores that can allow CO2 to pass through, such as graphynes, showed much faster adsorption times.
7.
de Sousa, Jose Moreira; Machado, Leonardo Dantas; Woellner, Cristiano Francisco; Autreto, Pedro Alves da Silva; Galvao, Douglas S
Carbon Nanoscrolls at High Impacts: A Molecular Dynamics Investigation Online
2016, ((ArXiv Preprint)).
@online{deSousa2016b,
title = {Carbon Nanoscrolls at High Impacts: A Molecular Dynamics Investigation},
author = {de Sousa, Jose Moreira and Machado, Leonardo Dantas and Woellner, Cristiano Francisco and Autreto, Pedro Alves da Silva and Galvao, Douglas S},
url = {http://arxiv.org/abs/1601.04875},
year = {2016},
date = {2016-01-19},
abstract = {The behavior of nanostructures under high strain-rate conditions has been object of interest in recent years. For instance, recent experimental investigations showed that at high velocity impacts carbon nanotubes can unzip resulting into graphene nanoribbons. Carbon nanoscrolls (CNS) are among the structures whose high impact behavior has not yet been investigated. CNS are graphene membranes rolled up into papyrus-like structures. Their unique open-ended topology leads to properties not found in close-ended structures, such as nanotubes. Here we report a fully atomistic reactive molecular dynamics study on the behavior of CNS colliding at high velocities against solid targets. Our results show that the velocity and scroll axis orientation are key parameters to determine the resulting formed nanostructures after impact. The relative orientation of the scroll open ends and the substrate is also very important. We observed that for appropriate velocities and orientations, the nanoscrolls can experience large structural deformations and large-scale fractures. We have also observed unscrolling (scrolls going back to planar or quasi-planar graphene membranes), unzip resulting into nanoribbons, and significant reconstructions from breaking and/or formation of new chemical bonds. Another interesting result was that if the CNS impact the substrate with their open ends, for certain velocities, fused scroll walls were observed.},
note = {(ArXiv Preprint)},
keywords = {},
pubstate = {published},
tppubtype = {online}
}
The behavior of nanostructures under high strain-rate conditions has been object of interest in recent years. For instance, recent experimental investigations showed that at high velocity impacts carbon nanotubes can unzip resulting into graphene nanoribbons. Carbon nanoscrolls (CNS) are among the structures whose high impact behavior has not yet been investigated. CNS are graphene membranes rolled up into papyrus-like structures. Their unique open-ended topology leads to properties not found in close-ended structures, such as nanotubes. Here we report a fully atomistic reactive molecular dynamics study on the behavior of CNS colliding at high velocities against solid targets. Our results show that the velocity and scroll axis orientation are key parameters to determine the resulting formed nanostructures after impact. The relative orientation of the scroll open ends and the substrate is also very important. We observed that for appropriate velocities and orientations, the nanoscrolls can experience large structural deformations and large-scale fractures. We have also observed unscrolling (scrolls going back to planar or quasi-planar graphene membranes), unzip resulting into nanoribbons, and significant reconstructions from breaking and/or formation of new chemical bonds. Another interesting result was that if the CNS impact the substrate with their open ends, for certain velocities, fused scroll walls were observed.
8.
Eric Perim, Douglas S. Galvao
Novel Nanoscroll Structures from Carbon Nitride Layers Online
2015, (ArXiv Draft MRS Proceedings, 1726, mrsf14-1726-j05-02 (2015)).
@online{Perim2015,
title = {Novel Nanoscroll Structures from Carbon Nitride Layers},
author = {Eric Perim, Douglas S. Galvao},
url = {http://arxiv.org/abs/1502.00260},
year = {2015},
date = {2015-02-02},
abstract = {Nanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully synthesized from different materials, including carbon and boron nitride. In this work we have investigated, through fully atomistic molecular dynamics simulations, the dynamics of scroll formation for a series of graphene-like carbon nitride (CN) two-dimensional systems: g-CN, triazine-based (g-C3N4), and heptazine-based (g-C3N4). Carbon nitride (CN) structures have been attracting great attention since their prediction as super hard materials. Recently, graphene-like carbon nitride (g-CN) structures have been synthesized with distinct stoichiometry and morphologies. By combining these unique CN characteristics with the structural properties inherent to nanoscrolls new nanostructures with very attractive mechanical and electronic properties could be formed. Our results show that stable nanoscrolls can be formed for all of CN structures we have investigated here. As the CN sheets have been already synthesized, these new scrolled structures are perfectly feasible and within our present-day technology.},
note = {ArXiv Draft MRS Proceedings, 1726, mrsf14-1726-j05-02 (2015)},
keywords = {},
pubstate = {published},
tppubtype = {online}
}
Nanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully synthesized from different materials, including carbon and boron nitride. In this work we have investigated, through fully atomistic molecular dynamics simulations, the dynamics of scroll formation for a series of graphene-like carbon nitride (CN) two-dimensional systems: g-CN, triazine-based (g-C3N4), and heptazine-based (g-C3N4). Carbon nitride (CN) structures have been attracting great attention since their prediction as super hard materials. Recently, graphene-like carbon nitride (g-CN) structures have been synthesized with distinct stoichiometry and morphologies. By combining these unique CN characteristics with the structural properties inherent to nanoscrolls new nanostructures with very attractive mechanical and electronic properties could be formed. Our results show that stable nanoscrolls can be formed for all of CN structures we have investigated here. As the CN sheets have been already synthesized, these new scrolled structures are perfectly feasible and within our present-day technology.
9.
L. D. Machado E. Perim, D. S. Galvao
A Brief Review on Syntheses, Structures and Applications of Nanoscrolls Online
2015, (ArXiv draft of Frontiers in Materials, 1 pp. 31, 2014).
@online{Perim2015b,
title = {A Brief Review on Syntheses, Structures and Applications of Nanoscrolls},
author = {E. Perim, L. D. Machado, D. S. Galvao},
url = {http://arxiv.org/abs/1501.05711 },
year = {2015},
date = {2015-01-21},
journal = {arXiv preprint 1501.05711v1},
abstract = {Nanoscrolls are papyrus-like nanostructures which present unique properties due to their open ended morphology. These properties can be exploited in a plethora of technological applications, leading to the design of novel and interesting devices. During the past decade, significant advances in the synthesis and characterization of these structures have been made, but many challenges still remain. In this mini review we provide an overview on their history, experimental synthesis methods, basic properties and application perspectives.},
note = {ArXiv draft of Frontiers in Materials, 1 pp. 31, 2014},
keywords = {},
pubstate = {published},
tppubtype = {online}
}
Nanoscrolls are papyrus-like nanostructures which present unique properties due to their open ended morphology. These properties can be exploited in a plethora of technological applications, leading to the design of novel and interesting devices. During the past decade, significant advances in the synthesis and characterization of these structures have been made, but many challenges still remain. In this mini review we provide an overview on their history, experimental synthesis methods, basic properties and application perspectives.
10.
Perim, Eric; Machado, Leonardo Dantas; Galvao, Douglas Soares
A Brief Review on Syntheses, Structures, and Applications of Nanoscrolls Journal Article
In: Frontiers in Materials, vol. 1, pp. 31, 2014, (Invited Review Paper).
@article{perim2014brief,
title = {A Brief Review on Syntheses, Structures, and Applications of Nanoscrolls},
author = {Perim, Eric and Machado, Leonardo Dantas and Galvao, Douglas Soares},
url = {http://journal.frontiersin.org/Journal/10.3389/fmats.2014.00031/abstract},
year = {2014},
date = {2014-12-01},
journal = {Frontiers in Materials},
volume = {1},
pages = {31},
publisher = {Frontiers},
abstract = {Nanoscrolls are papyrus-like nanostructures, which present unique properties due to their open ended morphology. These properties can be exploited in a plethora of technological applications, leading to the design of novel and interesting devices. During the past decade, significant advances in the synthesis and characterization of these structures have been made, but many challenges still remain. In this mini review, we provide an overview on their history, experimental synthesis methods, basic properties, and application perspectives.},
note = {Invited Review Paper},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Nanoscrolls are papyrus-like nanostructures, which present unique properties due to their open ended morphology. These properties can be exploited in a plethora of technological applications, leading to the design of novel and interesting devices. During the past decade, significant advances in the synthesis and characterization of these structures have been made, but many challenges still remain. In this mini review, we provide an overview on their history, experimental synthesis methods, basic properties, and application perspectives.
11.
Perim, E; Fonseca, AF; Pugno, NM; Galvao, DS
Violation of the universal behavior of membranes inside cylindrical tubes at nanoscale Journal Article
In: EPL (Europhysics Letters), vol. 105, no. 5, pp. 56002, 2014.
@article{perim2014violation,
title = {Violation of the universal behavior of membranes inside cylindrical tubes at nanoscale},
author = {Perim, E and Fonseca, AF and Pugno, NM and Galvao, DS},
url = {http://iopscience.iop.org/0295-5075/105/5/56002},
year = {2014},
date = {2014-01-01},
journal = {EPL (Europhysics Letters)},
volume = {105},
number = {5},
pages = {56002},
publisher = {IOP Publishing},
abstract = {Recently, it was proposed based on classical elasticity theory and experiments at macroscale, that the conformations of sheets inside cylindrical tubes present a universal behavior. A natural question is whether this behavior still holds at nanoscale. Based on molecular-dynamics simulations and analytical modeling for graphene and boron nitride membranes confined inside carbon nanotubes, we show that the class of universality observed at macroscale is violated at nanoscale. The precise origin of these discrepancies is addressed and proven to be related to both surface and atomistic effects.
},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Recently, it was proposed based on classical elasticity theory and experiments at macroscale, that the conformations of sheets inside cylindrical tubes present a universal behavior. A natural question is whether this behavior still holds at nanoscale. Based on molecular-dynamics simulations and analytical modeling for graphene and boron nitride membranes confined inside carbon nanotubes, we show that the class of universality observed at macroscale is violated at nanoscale. The precise origin of these discrepancies is addressed and proven to be related to both surface and atomistic effects.
12.
Perim, Eric; Galvao, Douglas S
Novel Nanoscroll Structures from Carbon Nitride Layers Journal Article
In: ChemPhysChem, vol. 15, no. 11, pp. 2367–2371, 2014.
@article{perim2014novelb,
title = {Novel Nanoscroll Structures from Carbon Nitride Layers},
author = {Perim, Eric and Galvao, Douglas S},
url = {http://onlinelibrary.wiley.com/doi/10.1002/cphc.201402059/full},
year = {2014},
date = {2014-01-01},
journal = {ChemPhysChem},
volume = {15},
number = {11},
pages = {2367--2371},
publisher = {WILEY-VCH Verlag},
abstract = {Nanoscrolls (papyrus-like nanostructures) are very attractive structures for a variety of applications, owing to their tunable diameter and large accessible surface area. They have been successfully synthesized from different materials. In this work, we investigate, through fully atomistic molecular dynamics simulations, the dynamics of scroll formation for a series of graphene-like carbon nitride (CN) two-dimensional systems: g-CN, triazine-based g-C3N4, and heptazine-based g-C3N4. Our results show that stable nanoscrolls can be formed for each of these structures. Possible synthetic routes to produce these nanostructures are also addressed.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Nanoscrolls (papyrus-like nanostructures) are very attractive structures for a variety of applications, owing to their tunable diameter and large accessible surface area. They have been successfully synthesized from different materials. In this work, we investigate, through fully atomistic molecular dynamics simulations, the dynamics of scroll formation for a series of graphene-like carbon nitride (CN) two-dimensional systems: g-CN, triazine-based g-C3N4, and heptazine-based g-C3N4. Our results show that stable nanoscrolls can be formed for each of these structures. Possible synthetic routes to produce these nanostructures are also addressed.
13.
Perim, Eric; Paupitz, Ricardo; Galvao, Douglas S
Controlled route to the fabrication of carbon and boron nitride nanoscrolls: A molecular dynamics investigation Journal Article
In: Journal of Applied Physics, vol. 113, no. 5, pp. 054306, 2013.
@article{perim2013controlled,
title = {Controlled route to the fabrication of carbon and boron nitride nanoscrolls: A molecular dynamics investigation},
author = {Perim, Eric and Paupitz, Ricardo and Galvao, Douglas S},
url = {http://scitation.aip.org/content/aip/journal/jap/113/5/10.1063/1.4790304},
year = {2013},
date = {2013-01-01},
journal = {Journal of Applied Physics},
volume = {113},
number = {5},
pages = {054306},
publisher = {AIP Publishing},
abstract = {Carbon nanoscrolls (graphene layers rolled up into papyrus-like tubular structures) are nanostructures with unique and interesting characteristics that could be exploited to build several new nanodevices. However, an efficient and controlled synthesis of these structures was not achieved yet, making its large scale production a challenge to materials scientists. Also, the formation process and detailed mechanisms that occur during its synthesis are not completely known. In this work, using fully atomistic molecular dynamics simulations, we discuss a possible route to nanoscrolls made from graphene layers deposited over silicon oxide substrates containing chambers/pits. The scrolling mechanism is triggered by carbon nanotubes deposited on the layers. The process is completely general and can be used to produce scrolls from other lamellar materials, like boron nitride, for instance.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Carbon nanoscrolls (graphene layers rolled up into papyrus-like tubular structures) are nanostructures with unique and interesting characteristics that could be exploited to build several new nanodevices. However, an efficient and controlled synthesis of these structures was not achieved yet, making its large scale production a challenge to materials scientists. Also, the formation process and detailed mechanisms that occur during its synthesis are not completely known. In this work, using fully atomistic molecular dynamics simulations, we discuss a possible route to nanoscrolls made from graphene layers deposited over silicon oxide substrates containing chambers/pits. The scrolling mechanism is triggered by carbon nanotubes deposited on the layers. The process is completely general and can be used to produce scrolls from other lamellar materials, like boron nitride, for instance.
14.
Perim, E; Galvao, DS
Boron Nitride Nanoscrolls Journal Article
In: Physicæ Proceedings, vol. 1, no. 1, pp. 2, 2012.
@article{perim2012boron,
title = {Boron Nitride Nanoscrolls},
author = {Perim, E and Galvao, DS},
url = {http://physicae.ifi.unicamp.br/phyproceedings/article/view/269},
year = {2012},
date = {2012-01-01},
journal = {Physicæ Proceedings},
volume = {1},
number = {1},
pages = {2},
abstract = {Recently, based on computer simulations, it has been proposed that stable boron nitride nanoscrolls (BNNSs) can exist. In this work we show that the BNNSs stability mechanisms follow the same simple physical principles proposed for carbon nanoscrolls (CNSs). For both classes of scrolls, the mechanical stability arises as the result of the interplay between attractive van der Waals forces and the elastic (bending) deformations. The topology (chirality) of the scrolled single-layer membranes plays an important role defining BNNS stability. A controled way to produce BNNSs is also addressed.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Recently, based on computer simulations, it has been proposed that stable boron nitride nanoscrolls (BNNSs) can exist. In this work we show that the BNNSs stability mechanisms follow the same simple physical principles proposed for carbon nanoscrolls (CNSs). For both classes of scrolls, the mechanical stability arises as the result of the interplay between attractive van der Waals forces and the elastic (bending) deformations. The topology (chirality) of the scrolled single-layer membranes plays an important role defining BNNS stability. A controled way to produce BNNSs is also addressed.
15.
Perim, Eric; Fonseca, Alexandre F; Galvao, Douglas S
When Small is Different: The Case of Membranes Inside Tubes Proceedings
Cambridge University Press, vol. 1451, 2012.
@proceedings{perim2012small,
title = {When Small is Different: The Case of Membranes Inside Tubes},
author = {Perim, Eric and Fonseca, Alexandre F and Galvao, Douglas S},
url = {http://journals.cambridge.org/action/displayAbstract?fromPage=online&aid=8637821&fileId=S1946427412012523},
year = {2012},
date = {2012-01-01},
journal = {MRS Proceedings},
volume = {1451},
pages = {15--20},
publisher = {Cambridge University Press},
abstract = {Recently, classical elasticity theory for thin sheets was used to demonstrate the existence of a universal structural behavior describing the confinement of sheets inside cylindrical tubes. However, this kind of formalism was derived to describe macroscopic systems. A natural question is whether this behavior still holds at nanoscale. In this work, we have investigated through molecular dynamics simulations the structural behavior of graphene and boron nitride single layers confined into nanotubes. Our results show that the class of universality observed at macroscale is no longer observed at nanoscale. The origin of this discrepancy is addressed in terms of the relative importance of forces and energies at macro and nano scales.},
keywords = {},
pubstate = {published},
tppubtype = {proceedings}
}
Recently, classical elasticity theory for thin sheets was used to demonstrate the existence of a universal structural behavior describing the confinement of sheets inside cylindrical tubes. However, this kind of formalism was derived to describe macroscopic systems. A natural question is whether this behavior still holds at nanoscale. In this work, we have investigated through molecular dynamics simulations the structural behavior of graphene and boron nitride single layers confined into nanotubes. Our results show that the class of universality observed at macroscale is no longer observed at nanoscale. The origin of this discrepancy is addressed in terms of the relative importance of forces and energies at macro and nano scales.
16.
Perim, Eric; Galvao, Douglas S
Stability and Dynamics of Boron Nitride Nanoscrolls Proceedings
Cambridge University Press, vol. 1307, 2011.
@proceedings{perim2011stability,
title = {Stability and Dynamics of Boron Nitride Nanoscrolls},
author = {Perim, Eric and Galvao, Douglas S},
url = {http://journals.cambridge.org/action/displayFulltext?type=1&fid=8200678&jid=OPL&volumeId=1307&issueId=-1&aid=8200676},
year = {2011},
date = {2011-01-01},
journal = {MRS Proceedings},
volume = {1307},
pages = {mrsf10--1307},
publisher = {Cambridge University Press},
abstract = {We report here molecular dynamics results for boron nitride nanoscroll structures
(BNNSs) with relation to their stability and formation mechanisms. We show that, similarly to
carbon nanoscrolls, BNNSs are stable due to van der Waals interactions among overlapping
layers. The energy balance between losses and gains (due to elastic deformations and van der
Waals interactions, respectively) when the structure is rolled up leads to the existence of a
critical value of the internal scroll diameter where stable or metastable structures can be formed.
The mechanisms of scroll formation and stability as a function of their chirality were also
investigated.},
keywords = {},
pubstate = {published},
tppubtype = {proceedings}
}
We report here molecular dynamics results for boron nitride nanoscroll structures
(BNNSs) with relation to their stability and formation mechanisms. We show that, similarly to
carbon nanoscrolls, BNNSs are stable due to van der Waals interactions among overlapping
layers. The energy balance between losses and gains (due to elastic deformations and van der
Waals interactions, respectively) when the structure is rolled up leads to the existence of a
critical value of the internal scroll diameter where stable or metastable structures can be formed.
The mechanisms of scroll formation and stability as a function of their chirality were also
investigated.
(BNNSs) with relation to their stability and formation mechanisms. We show that, similarly to
carbon nanoscrolls, BNNSs are stable due to van der Waals interactions among overlapping
layers. The energy balance between losses and gains (due to elastic deformations and van der
Waals interactions, respectively) when the structure is rolled up leads to the existence of a
critical value of the internal scroll diameter where stable or metastable structures can be formed.
The mechanisms of scroll formation and stability as a function of their chirality were also
investigated.
17.
Perim, Eric; Galvao, Douglas S
The structure and dynamics of boron nitride nanoscrolls Journal Article
In: Nanotechnology, vol. 20, no. 33, pp. 335702, 2009.
@article{perim2009structure,
title = {The structure and dynamics of boron nitride nanoscrolls},
author = {Perim, Eric and Galvao, Douglas S},
url = {http://iopscience.iop.org/0957-4484/20/33/335702},
year = {2009},
date = {2009-01-01},
journal = {Nanotechnology},
volume = {20},
number = {33},
pages = {335702},
publisher = {IOP Publishing},
abstract = {Carbon nanoscrolls (CNSs) are structures formed by rolling up graphene layers into a scroll-like shape. CNNs have been experimentally produced by different groups. Boron nitride nanoscrolls (BNNSs) are similar structures using boron nitride instead of graphene layers. In this paper we report molecular mechanics and molecular dynamics results for the structural and dynamical aspects of BNNS formation. Similarly to CNS, BNNS formation is dominated by two major energy contributions, the increase in the elastic energy and the energetic gain due to van der Waals interactions of the overlapping surface of the rolled layers. The armchair scrolls are the most stable configuration while zigzag scrolls are metastable structures which can be thermally converted to armchairs. Chiral scrolls are unstable and tend to evolve into zigzag or armchair configurations depending on their initial geometries. The possible experimental routes to produce BNNSs are also addressed.
},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Carbon nanoscrolls (CNSs) are structures formed by rolling up graphene layers into a scroll-like shape. CNNs have been experimentally produced by different groups. Boron nitride nanoscrolls (BNNSs) are similar structures using boron nitride instead of graphene layers. In this paper we report molecular mechanics and molecular dynamics results for the structural and dynamical aspects of BNNS formation. Similarly to CNS, BNNS formation is dominated by two major energy contributions, the increase in the elastic energy and the energetic gain due to van der Waals interactions of the overlapping surface of the rolled layers. The armchair scrolls are the most stable configuration while zigzag scrolls are metastable structures which can be thermally converted to armchairs. Chiral scrolls are unstable and tend to evolve into zigzag or armchair configurations depending on their initial geometries. The possible experimental routes to produce BNNSs are also addressed.
18.
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.
19.
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.
20.
Rurali, R; Coluci, VR; Galvao, DS
Prediction of Giant Electro-actuation for Carbon Nanoscrolls Journal Article
In: arXiv preprint cond-mat/0603239, 2006.
@article{rurali2006predictionb,
title = {Prediction of Giant Electro-actuation for Carbon Nanoscrolls},
author = {Rurali, R and Coluci, VR and Galvao, DS},
url = {http://arxiv.org/abs/cond-mat/0603239},
year = {2006},
date = {2006-01-01},
journal = {arXiv preprint cond-mat/0603239},
abstract = {We study by first-principles calculations the electro-mechanical response of carbon nanoscrolls. We show that although they present a very similar behavior to carbon nanotubes for what concerns the axial deformation sensitivity, they exhibit a radial response upon charge injection which is up to one order of magnitude larger. In association with their high stability, this behavior make them a natural choice for a new class of very efficient nano-actuators.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We study by first-principles calculations the electro-mechanical response of carbon nanoscrolls. We show that although they present a very similar behavior to carbon nanotubes for what concerns the axial deformation sensitivity, they exhibit a radial response upon charge injection which is up to one order of magnitude larger. In association with their high stability, this behavior make them a natural choice for a new class of very efficient nano-actuators.
2019
24.
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.
23.
Sean P; Perim Collins, Eric; Daff
Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage Journal Article
In: The Journal of Physical Chemistry C, vol. 123, pp. 1050-1058, 2019.
Abstract | Links | BibTeX | Tags: Gas Storage, Molecular Dynamics, Monte Carlo, Schwarzites, Scrolls
@article{Collins2019,
title = {Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage},
author = {Collins, Sean P; Perim, Eric; Daff, Thomas D; Skaf, Munir S; Galvao, Douglas Soares; Woo, Tom K},
url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b09447},
doi = {10.1021/acs.jpcc.8b09447},
year = {2019},
date = {2019-01-05},
journal = {The Journal of Physical Chemistry C},
volume = {123},
pages = {1050-1058},
abstract = {Materials for vehicular methane storage have been extensively studied, although no suitable material has been found. In this work, we use molecular simulation to investigate three types of carbon-based materials, Schwarzites, layered graphenes, and carbon nanoscrolls, for use in vehicular methane storage under adsorption conditions of 65 bar and 298 K and desorption conditions of 5.8 bar and 358 K. Ten different Schwarzites were tested and found to have high adsorption with maximums at 273 VSTP/V, but middling deliverable capacities of no more than 131 VSTP/V. Layered graphene and graphene nanoscrolls were found to have extremely high CH4 adsorption capacities of 355 and 339 VSTP/V, respectively, when the interlayer distance was optimized to 11 Å. The deliverable capacities of perfectly layered graphene and graphene nanoscrolls were also found to be exceptional with values of 266 and 252 VSTP/V, respectively, with optimized interlayer distances. These values make idealized graphene and nanoscrolls the record holders for adsorption and deliverable capacities under vehicular methane storage conditions.},
keywords = {Gas Storage, Molecular Dynamics, Monte Carlo, Schwarzites, Scrolls},
pubstate = {published},
tppubtype = {article}
}
Materials for vehicular methane storage have been extensively studied, although no suitable material has been found. In this work, we use molecular simulation to investigate three types of carbon-based materials, Schwarzites, layered graphenes, and carbon nanoscrolls, for use in vehicular methane storage under adsorption conditions of 65 bar and 298 K and desorption conditions of 5.8 bar and 358 K. Ten different Schwarzites were tested and found to have high adsorption with maximums at 273 VSTP/V, but middling deliverable capacities of no more than 131 VSTP/V. Layered graphene and graphene nanoscrolls were found to have extremely high CH4 adsorption capacities of 355 and 339 VSTP/V, respectively, when the interlayer distance was optimized to 11 Å. The deliverable capacities of perfectly layered graphene and graphene nanoscrolls were also found to be exceptional with values of 266 and 252 VSTP/V, respectively, with optimized interlayer distances. These values make idealized graphene and nanoscrolls the record holders for adsorption and deliverable capacities under vehicular methane storage conditions.
2018
22.
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
21.
Leonardo D Machado Cristiano F Woellner, Pedro AS Autreto; Galvao, Douglas S
Structural Transformations of Carbon and Boron Nitride Nanoscrolls at High Impact Collisions Online
2017, (preprint ArXiv:1711.00378).
Abstract | Links | BibTeX | Tags: Fracture, impacts, Molecular Dynamics, Scrolls
@online{Woellner2017,
title = {Structural Transformations of Carbon and Boron Nitride Nanoscrolls at High Impact Collisions},
author = {Cristiano F Woellner, Leonardo D Machado, Pedro AS Autreto, Jose M de Sousa, and Douglas S Galvao},
url = {https://arxiv.org/pdf/1711.00378.pdf},
year = {2017},
date = {2017-11-01},
abstract = {The behavior of nanostructures under high strain-rate conditions has been object of theoretical and experimental investigations in recent years. For instance, it has been shown that carbon and boron nitride nanotubes can be unzipped into nanoribbons at high velocity impacts. However, the response of many nanostructures to high strain-rate conditions is still not completely understood. In this work we have investigated through fully atomistic reactive (ReaxFF) molecular dynamics (MD) simulations the mechanical behavior of carbon (CNS) and boron nitride nanoscrolls (BNS) colliding against solid targets at high velocities,. CNS (BNS) nanoscrolls are graphene (boron nitride) membranes rolled up into papyrus-like
structures. Their open-ended topology leads to unique properties not found in close-ended analogues, such as nanotubes.Our results show that the collision products are mainly determined by impact velocities and by two impact angles, which
define the position of the scroll (i) axis and (ii) open edge relative to the target. Our MD results showed that for appropriate velocities and orientations large-scale deformations and nanoscroll fracture can occur. We also observed unscrolling (scrolls going back to quasi-planar membranes), scroll unzipping into nanoribbons, and significant
reconstruction due to breaking and/or formation of new chemical bonds. For particular edge orientations and velocities, conversion from open to close-ended topology is also possible, due to the fusion of nanoscroll walls.},
note = {preprint ArXiv:1711.00378},
keywords = {Fracture, impacts, Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {online}
}
The behavior of nanostructures under high strain-rate conditions has been object of theoretical and experimental investigations in recent years. For instance, it has been shown that carbon and boron nitride nanotubes can be unzipped into nanoribbons at high velocity impacts. However, the response of many nanostructures to high strain-rate conditions is still not completely understood. In this work we have investigated through fully atomistic reactive (ReaxFF) molecular dynamics (MD) simulations the mechanical behavior of carbon (CNS) and boron nitride nanoscrolls (BNS) colliding against solid targets at high velocities,. CNS (BNS) nanoscrolls are graphene (boron nitride) membranes rolled up into papyrus-like
structures. Their open-ended topology leads to unique properties not found in close-ended analogues, such as nanotubes.Our results show that the collision products are mainly determined by impact velocities and by two impact angles, which
define the position of the scroll (i) axis and (ii) open edge relative to the target. Our MD results showed that for appropriate velocities and orientations large-scale deformations and nanoscroll fracture can occur. We also observed unscrolling (scrolls going back to quasi-planar membranes), scroll unzipping into nanoribbons, and significant
reconstruction due to breaking and/or formation of new chemical bonds. For particular edge orientations and velocities, conversion from open to close-ended topology is also possible, due to the fusion of nanoscroll walls.
structures. Their open-ended topology leads to unique properties not found in close-ended analogues, such as nanotubes.Our results show that the collision products are mainly determined by impact velocities and by two impact angles, which
define the position of the scroll (i) axis and (ii) open edge relative to the target. Our MD results showed that for appropriate velocities and orientations large-scale deformations and nanoscroll fracture can occur. We also observed unscrolling (scrolls going back to quasi-planar membranes), scroll unzipping into nanoribbons, and significant
reconstruction due to breaking and/or formation of new chemical bonds. For particular edge orientations and velocities, conversion from open to close-ended topology is also possible, due to the fusion of nanoscroll walls.
20.
Solis, Daniel; Woellner, Cristiano F; Borges, Daiane D; Galvao, Douglas S
Mechanical and Thermal Stability of Graphyne and Graphdiyne Nanoscrolls Journal Article
In: MRS Advances, vol. 2017, pp. 129-134, 2017.
Abstract | Links | BibTeX | Tags: graphdiyne, Graphyne, Molecular Dynamics, Scrolls
@article{Solis2017,
title = {Mechanical and Thermal Stability of Graphyne and Graphdiyne Nanoscrolls},
author = {Solis, Daniel and Woellner, Cristiano F and Borges, Daiane D and Galvao, Douglas S},
url = {https://www.cambridge.org/core/journals/mrs-advances/article/mechanical-and-thermal-stability-of-graphyne-and-graphdiyne-nanoscrolls/202E7B7C471411200DE9D05C264726B8},
doi = {10.1557/adv.2017.130},
year = {2017},
date = {2017-02-01},
journal = {MRS Advances},
volume = {2017},
pages = {129-134},
abstract = {Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp2 and sp hybridized atoms. These materials have been theoretically predicted but due to intrinsic difficulties in their synthesis, only recently some of these structures have been experimentally realized. Graphyne nanoscrolls are structures obtained by rolling up graphyne sheets into papyrus-like structures. In this work, we have investigated, through fully atomistic reactive molecular dynamics simulations, the dynamics of nanoscroll formation for a series of graphyne (α, β, and δ types) structures. We have also investigated their thermal stability for a temperature range of 200-1000K. Our results show that stable nanoscrolls can be formed for all structures considered here. Their stability depends on a critical value of the ratio between length and height of the graphyne sheets. Our findings also show that these structures are structurally less stable then graphene-based nanoscrolls. This can be explained by the graphyne higher structural porosity which results in a decreased pi-pi stacking interactions.},
keywords = {graphdiyne, Graphyne, Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {article}
}
Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp2 and sp hybridized atoms. These materials have been theoretically predicted but due to intrinsic difficulties in their synthesis, only recently some of these structures have been experimentally realized. Graphyne nanoscrolls are structures obtained by rolling up graphyne sheets into papyrus-like structures. In this work, we have investigated, through fully atomistic reactive molecular dynamics simulations, the dynamics of nanoscroll formation for a series of graphyne (α, β, and δ types) structures. We have also investigated their thermal stability for a temperature range of 200-1000K. Our results show that stable nanoscrolls can be formed for all structures considered here. Their stability depends on a critical value of the ratio between length and height of the graphyne sheets. Our findings also show that these structures are structurally less stable then graphene-based nanoscrolls. This can be explained by the graphyne higher structural porosity which results in a decreased pi-pi stacking interactions.
2016
19.
Daff, Thomas D; Collins, Sean P; Durekova, Hana; Perim, E; Skaf, Munir S; Galvão, Douglas S; Woo, Tom K
Evaluation of carbon nanoscroll materials for post-combustion CO2 capture Journal Article
In: Carbon, vol. 101, pp. 218–225, 2016.
Abstract | Links | BibTeX | Tags: CO2 capture, Molecular Dynamics, Scrolls
@article{Daff2016,
title = {Evaluation of carbon nanoscroll materials for post-combustion CO2 capture},
author = {Daff, Thomas D and Collins, Sean P and Durekova, Hana and Perim, E and Skaf, Munir S and Galvão, Douglas S and Woo, Tom K},
url = {http://www.sciencedirect.com/science/article/pii/S0008622316300604},
doi = {10.1016/j.carbon.2016.01.072},
year = {2016},
date = {2016-02-11},
journal = {Carbon},
volume = {101},
pages = {218–225},
abstract = {Carbon nanoscrolls are similar to multi-walled carbon nanotubes but constructed from rolled graphene sheets into papyrus-like structures. In this work, molecular simulations are used to evaluate the post-combustion CO2 capture properties of nanoscrolls made of graphene, α-, β-, and γ-graphyne, boron nitride, and three types of carbon nitride. The CO2 uptake capacity, CO2/N2 selectivity and CO2 working capacity were computed with grand canonical Monte Carlo simulations at conditions relevant to post-combustion CO2 capture. The interlayer spacing of the nanoscrolls was optimized for each property and sheet material. For graphene nanoscrolls, the optimal interlayer spacing of 7.3 Å was identified for both the CO2 uptake and selectivity, while for working capacity the optimal interlayer spacing was determined to be 8.6 Å. It was found that the CO2 uptake capacity of the materials correlated to the density of the sheets from which they were formed. Nanoscrolls made from graphene and boron nitride, which have the highest number of atoms per unit area, also showed the highest CO2 uptakes. At 0.15 bar CO2, 313 K, graphene and boron nitride nanoscrolls exhibited exceptional CO2 uptake capacities of 7.7 and 8.2 mmol/g, respectively, while also exhibiting high CO2/N2 selectivities of 135 and 153, respectively. Molecular dynamics simulations were used to examine the adsorption kinetics. The simulations showed that an empty graphene nanoscroll with a roll length of 200 Å could adsorb CO2 into the center of the roll within 10 ns. Materials with pores that can allow CO2 to pass through, such as graphynes, showed much faster adsorption times.},
keywords = {CO2 capture, Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {article}
}
Carbon nanoscrolls are similar to multi-walled carbon nanotubes but constructed from rolled graphene sheets into papyrus-like structures. In this work, molecular simulations are used to evaluate the post-combustion CO2 capture properties of nanoscrolls made of graphene, α-, β-, and γ-graphyne, boron nitride, and three types of carbon nitride. The CO2 uptake capacity, CO2/N2 selectivity and CO2 working capacity were computed with grand canonical Monte Carlo simulations at conditions relevant to post-combustion CO2 capture. The interlayer spacing of the nanoscrolls was optimized for each property and sheet material. For graphene nanoscrolls, the optimal interlayer spacing of 7.3 Å was identified for both the CO2 uptake and selectivity, while for working capacity the optimal interlayer spacing was determined to be 8.6 Å. It was found that the CO2 uptake capacity of the materials correlated to the density of the sheets from which they were formed. Nanoscrolls made from graphene and boron nitride, which have the highest number of atoms per unit area, also showed the highest CO2 uptakes. At 0.15 bar CO2, 313 K, graphene and boron nitride nanoscrolls exhibited exceptional CO2 uptake capacities of 7.7 and 8.2 mmol/g, respectively, while also exhibiting high CO2/N2 selectivities of 135 and 153, respectively. Molecular dynamics simulations were used to examine the adsorption kinetics. The simulations showed that an empty graphene nanoscroll with a roll length of 200 Å could adsorb CO2 into the center of the roll within 10 ns. Materials with pores that can allow CO2 to pass through, such as graphynes, showed much faster adsorption times.
18.
de Sousa, Jose Moreira; Machado, Leonardo Dantas; Woellner, Cristiano Francisco; Autreto, Pedro Alves da Silva; Galvao, Douglas S
Carbon Nanoscrolls at High Impacts: A Molecular Dynamics Investigation Online
2016, ((ArXiv Preprint)).
Abstract | Links | BibTeX | Tags: Ballistic Impact, Molecular Dynamics, Scrolls
@online{deSousa2016b,
title = {Carbon Nanoscrolls at High Impacts: A Molecular Dynamics Investigation},
author = {de Sousa, Jose Moreira and Machado, Leonardo Dantas and Woellner, Cristiano Francisco and Autreto, Pedro Alves da Silva and Galvao, Douglas S},
url = {http://arxiv.org/abs/1601.04875},
year = {2016},
date = {2016-01-19},
abstract = {The behavior of nanostructures under high strain-rate conditions has been object of interest in recent years. For instance, recent experimental investigations showed that at high velocity impacts carbon nanotubes can unzip resulting into graphene nanoribbons. Carbon nanoscrolls (CNS) are among the structures whose high impact behavior has not yet been investigated. CNS are graphene membranes rolled up into papyrus-like structures. Their unique open-ended topology leads to properties not found in close-ended structures, such as nanotubes. Here we report a fully atomistic reactive molecular dynamics study on the behavior of CNS colliding at high velocities against solid targets. Our results show that the velocity and scroll axis orientation are key parameters to determine the resulting formed nanostructures after impact. The relative orientation of the scroll open ends and the substrate is also very important. We observed that for appropriate velocities and orientations, the nanoscrolls can experience large structural deformations and large-scale fractures. We have also observed unscrolling (scrolls going back to planar or quasi-planar graphene membranes), unzip resulting into nanoribbons, and significant reconstructions from breaking and/or formation of new chemical bonds. Another interesting result was that if the CNS impact the substrate with their open ends, for certain velocities, fused scroll walls were observed.},
note = {(ArXiv Preprint)},
keywords = {Ballistic Impact, Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {online}
}
The behavior of nanostructures under high strain-rate conditions has been object of interest in recent years. For instance, recent experimental investigations showed that at high velocity impacts carbon nanotubes can unzip resulting into graphene nanoribbons. Carbon nanoscrolls (CNS) are among the structures whose high impact behavior has not yet been investigated. CNS are graphene membranes rolled up into papyrus-like structures. Their unique open-ended topology leads to properties not found in close-ended structures, such as nanotubes. Here we report a fully atomistic reactive molecular dynamics study on the behavior of CNS colliding at high velocities against solid targets. Our results show that the velocity and scroll axis orientation are key parameters to determine the resulting formed nanostructures after impact. The relative orientation of the scroll open ends and the substrate is also very important. We observed that for appropriate velocities and orientations, the nanoscrolls can experience large structural deformations and large-scale fractures. We have also observed unscrolling (scrolls going back to planar or quasi-planar graphene membranes), unzip resulting into nanoribbons, and significant reconstructions from breaking and/or formation of new chemical bonds. Another interesting result was that if the CNS impact the substrate with their open ends, for certain velocities, fused scroll walls were observed.
2015
17.
Eric Perim, Douglas S. Galvao
Novel Nanoscroll Structures from Carbon Nitride Layers Online
2015, (ArXiv Draft MRS Proceedings, 1726, mrsf14-1726-j05-02 (2015)).
Abstract | Links | BibTeX | Tags: carbon nitride, Molecular Dynamics, Scrolls
@online{Perim2015,
title = {Novel Nanoscroll Structures from Carbon Nitride Layers},
author = {Eric Perim, Douglas S. Galvao},
url = {http://arxiv.org/abs/1502.00260},
year = {2015},
date = {2015-02-02},
abstract = {Nanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully synthesized from different materials, including carbon and boron nitride. In this work we have investigated, through fully atomistic molecular dynamics simulations, the dynamics of scroll formation for a series of graphene-like carbon nitride (CN) two-dimensional systems: g-CN, triazine-based (g-C3N4), and heptazine-based (g-C3N4). Carbon nitride (CN) structures have been attracting great attention since their prediction as super hard materials. Recently, graphene-like carbon nitride (g-CN) structures have been synthesized with distinct stoichiometry and morphologies. By combining these unique CN characteristics with the structural properties inherent to nanoscrolls new nanostructures with very attractive mechanical and electronic properties could be formed. Our results show that stable nanoscrolls can be formed for all of CN structures we have investigated here. As the CN sheets have been already synthesized, these new scrolled structures are perfectly feasible and within our present-day technology.},
note = {ArXiv Draft MRS Proceedings, 1726, mrsf14-1726-j05-02 (2015)},
keywords = {carbon nitride, Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {online}
}
Nanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully synthesized from different materials, including carbon and boron nitride. In this work we have investigated, through fully atomistic molecular dynamics simulations, the dynamics of scroll formation for a series of graphene-like carbon nitride (CN) two-dimensional systems: g-CN, triazine-based (g-C3N4), and heptazine-based (g-C3N4). Carbon nitride (CN) structures have been attracting great attention since their prediction as super hard materials. Recently, graphene-like carbon nitride (g-CN) structures have been synthesized with distinct stoichiometry and morphologies. By combining these unique CN characteristics with the structural properties inherent to nanoscrolls new nanostructures with very attractive mechanical and electronic properties could be formed. Our results show that stable nanoscrolls can be formed for all of CN structures we have investigated here. As the CN sheets have been already synthesized, these new scrolled structures are perfectly feasible and within our present-day technology.
16.
L. D. Machado E. Perim, D. S. Galvao
A Brief Review on Syntheses, Structures and Applications of Nanoscrolls Online
2015, (ArXiv draft of Frontiers in Materials, 1 pp. 31, 2014).
Abstract | Links | BibTeX | Tags: Molecular Dynamics, Scrolls
@online{Perim2015b,
title = {A Brief Review on Syntheses, Structures and Applications of Nanoscrolls},
author = {E. Perim, L. D. Machado, D. S. Galvao},
url = {http://arxiv.org/abs/1501.05711 },
year = {2015},
date = {2015-01-21},
journal = {arXiv preprint 1501.05711v1},
abstract = {Nanoscrolls are papyrus-like nanostructures which present unique properties due to their open ended morphology. These properties can be exploited in a plethora of technological applications, leading to the design of novel and interesting devices. During the past decade, significant advances in the synthesis and characterization of these structures have been made, but many challenges still remain. In this mini review we provide an overview on their history, experimental synthesis methods, basic properties and application perspectives.},
note = {ArXiv draft of Frontiers in Materials, 1 pp. 31, 2014},
keywords = {Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {online}
}
Nanoscrolls are papyrus-like nanostructures which present unique properties due to their open ended morphology. These properties can be exploited in a plethora of technological applications, leading to the design of novel and interesting devices. During the past decade, significant advances in the synthesis and characterization of these structures have been made, but many challenges still remain. In this mini review we provide an overview on their history, experimental synthesis methods, basic properties and application perspectives.
2014
15.
Perim, Eric; Machado, Leonardo Dantas; Galvao, Douglas Soares
A Brief Review on Syntheses, Structures, and Applications of Nanoscrolls Journal Article
In: Frontiers in Materials, vol. 1, pp. 31, 2014, (Invited Review Paper).
Abstract | Links | BibTeX | Tags: Molecular Dynamics, Scrolls
@article{perim2014brief,
title = {A Brief Review on Syntheses, Structures, and Applications of Nanoscrolls},
author = {Perim, Eric and Machado, Leonardo Dantas and Galvao, Douglas Soares},
url = {http://journal.frontiersin.org/Journal/10.3389/fmats.2014.00031/abstract},
year = {2014},
date = {2014-12-01},
journal = {Frontiers in Materials},
volume = {1},
pages = {31},
publisher = {Frontiers},
abstract = {Nanoscrolls are papyrus-like nanostructures, which present unique properties due to their open ended morphology. These properties can be exploited in a plethora of technological applications, leading to the design of novel and interesting devices. During the past decade, significant advances in the synthesis and characterization of these structures have been made, but many challenges still remain. In this mini review, we provide an overview on their history, experimental synthesis methods, basic properties, and application perspectives.},
note = {Invited Review Paper},
keywords = {Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {article}
}
Nanoscrolls are papyrus-like nanostructures, which present unique properties due to their open ended morphology. These properties can be exploited in a plethora of technological applications, leading to the design of novel and interesting devices. During the past decade, significant advances in the synthesis and characterization of these structures have been made, but many challenges still remain. In this mini review, we provide an overview on their history, experimental synthesis methods, basic properties, and application perspectives.
14.
Perim, E; Fonseca, AF; Pugno, NM; Galvao, DS
Violation of the universal behavior of membranes inside cylindrical tubes at nanoscale Journal Article
In: EPL (Europhysics Letters), vol. 105, no. 5, pp. 56002, 2014.
Abstract | Links | BibTeX | Tags: Graphene, Nanoscale Effects, Scrolls
@article{perim2014violation,
title = {Violation of the universal behavior of membranes inside cylindrical tubes at nanoscale},
author = {Perim, E and Fonseca, AF and Pugno, NM and Galvao, DS},
url = {http://iopscience.iop.org/0295-5075/105/5/56002},
year = {2014},
date = {2014-01-01},
journal = {EPL (Europhysics Letters)},
volume = {105},
number = {5},
pages = {56002},
publisher = {IOP Publishing},
abstract = {Recently, it was proposed based on classical elasticity theory and experiments at macroscale, that the conformations of sheets inside cylindrical tubes present a universal behavior. A natural question is whether this behavior still holds at nanoscale. Based on molecular-dynamics simulations and analytical modeling for graphene and boron nitride membranes confined inside carbon nanotubes, we show that the class of universality observed at macroscale is violated at nanoscale. The precise origin of these discrepancies is addressed and proven to be related to both surface and atomistic effects.
},
keywords = {Graphene, Nanoscale Effects, Scrolls},
pubstate = {published},
tppubtype = {article}
}
Recently, it was proposed based on classical elasticity theory and experiments at macroscale, that the conformations of sheets inside cylindrical tubes present a universal behavior. A natural question is whether this behavior still holds at nanoscale. Based on molecular-dynamics simulations and analytical modeling for graphene and boron nitride membranes confined inside carbon nanotubes, we show that the class of universality observed at macroscale is violated at nanoscale. The precise origin of these discrepancies is addressed and proven to be related to both surface and atomistic effects.
13.
Perim, Eric; Galvao, Douglas S
Novel Nanoscroll Structures from Carbon Nitride Layers Journal Article
In: ChemPhysChem, vol. 15, no. 11, pp. 2367–2371, 2014.
Abstract | Links | BibTeX | Tags: carbon nitride, Molecular Dynamics, Scrolls
@article{perim2014novelb,
title = {Novel Nanoscroll Structures from Carbon Nitride Layers},
author = {Perim, Eric and Galvao, Douglas S},
url = {http://onlinelibrary.wiley.com/doi/10.1002/cphc.201402059/full},
year = {2014},
date = {2014-01-01},
journal = {ChemPhysChem},
volume = {15},
number = {11},
pages = {2367--2371},
publisher = {WILEY-VCH Verlag},
abstract = {Nanoscrolls (papyrus-like nanostructures) are very attractive structures for a variety of applications, owing to their tunable diameter and large accessible surface area. They have been successfully synthesized from different materials. In this work, we investigate, through fully atomistic molecular dynamics simulations, the dynamics of scroll formation for a series of graphene-like carbon nitride (CN) two-dimensional systems: g-CN, triazine-based g-C3N4, and heptazine-based g-C3N4. Our results show that stable nanoscrolls can be formed for each of these structures. Possible synthetic routes to produce these nanostructures are also addressed.},
keywords = {carbon nitride, Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {article}
}
Nanoscrolls (papyrus-like nanostructures) are very attractive structures for a variety of applications, owing to their tunable diameter and large accessible surface area. They have been successfully synthesized from different materials. In this work, we investigate, through fully atomistic molecular dynamics simulations, the dynamics of scroll formation for a series of graphene-like carbon nitride (CN) two-dimensional systems: g-CN, triazine-based g-C3N4, and heptazine-based g-C3N4. Our results show that stable nanoscrolls can be formed for each of these structures. Possible synthetic routes to produce these nanostructures are also addressed.
2013
12.
Perim, Eric; Paupitz, Ricardo; Galvao, Douglas S
Controlled route to the fabrication of carbon and boron nitride nanoscrolls: A molecular dynamics investigation Journal Article
In: Journal of Applied Physics, vol. 113, no. 5, pp. 054306, 2013.
Abstract | Links | BibTeX | Tags: Boron Nitride, Carbon Nanotubes, Graphene, Molecular Dynamics, Scrolls
@article{perim2013controlled,
title = {Controlled route to the fabrication of carbon and boron nitride nanoscrolls: A molecular dynamics investigation},
author = {Perim, Eric and Paupitz, Ricardo and Galvao, Douglas S},
url = {http://scitation.aip.org/content/aip/journal/jap/113/5/10.1063/1.4790304},
year = {2013},
date = {2013-01-01},
journal = {Journal of Applied Physics},
volume = {113},
number = {5},
pages = {054306},
publisher = {AIP Publishing},
abstract = {Carbon nanoscrolls (graphene layers rolled up into papyrus-like tubular structures) are nanostructures with unique and interesting characteristics that could be exploited to build several new nanodevices. However, an efficient and controlled synthesis of these structures was not achieved yet, making its large scale production a challenge to materials scientists. Also, the formation process and detailed mechanisms that occur during its synthesis are not completely known. In this work, using fully atomistic molecular dynamics simulations, we discuss a possible route to nanoscrolls made from graphene layers deposited over silicon oxide substrates containing chambers/pits. The scrolling mechanism is triggered by carbon nanotubes deposited on the layers. The process is completely general and can be used to produce scrolls from other lamellar materials, like boron nitride, for instance.},
keywords = {Boron Nitride, Carbon Nanotubes, Graphene, Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {article}
}
Carbon nanoscrolls (graphene layers rolled up into papyrus-like tubular structures) are nanostructures with unique and interesting characteristics that could be exploited to build several new nanodevices. However, an efficient and controlled synthesis of these structures was not achieved yet, making its large scale production a challenge to materials scientists. Also, the formation process and detailed mechanisms that occur during its synthesis are not completely known. In this work, using fully atomistic molecular dynamics simulations, we discuss a possible route to nanoscrolls made from graphene layers deposited over silicon oxide substrates containing chambers/pits. The scrolling mechanism is triggered by carbon nanotubes deposited on the layers. The process is completely general and can be used to produce scrolls from other lamellar materials, like boron nitride, for instance.
2012
11.
Perim, E; Galvao, DS
Boron Nitride Nanoscrolls Journal Article
In: Physicæ Proceedings, vol. 1, no. 1, pp. 2, 2012.
Abstract | Links | BibTeX | Tags: Boron Nitride, Molecular Dynamics, Scrolls
@article{perim2012boron,
title = {Boron Nitride Nanoscrolls},
author = {Perim, E and Galvao, DS},
url = {http://physicae.ifi.unicamp.br/phyproceedings/article/view/269},
year = {2012},
date = {2012-01-01},
journal = {Physicæ Proceedings},
volume = {1},
number = {1},
pages = {2},
abstract = {Recently, based on computer simulations, it has been proposed that stable boron nitride nanoscrolls (BNNSs) can exist. In this work we show that the BNNSs stability mechanisms follow the same simple physical principles proposed for carbon nanoscrolls (CNSs). For both classes of scrolls, the mechanical stability arises as the result of the interplay between attractive van der Waals forces and the elastic (bending) deformations. The topology (chirality) of the scrolled single-layer membranes plays an important role defining BNNS stability. A controled way to produce BNNSs is also addressed.},
keywords = {Boron Nitride, Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {article}
}
Recently, based on computer simulations, it has been proposed that stable boron nitride nanoscrolls (BNNSs) can exist. In this work we show that the BNNSs stability mechanisms follow the same simple physical principles proposed for carbon nanoscrolls (CNSs). For both classes of scrolls, the mechanical stability arises as the result of the interplay between attractive van der Waals forces and the elastic (bending) deformations. The topology (chirality) of the scrolled single-layer membranes plays an important role defining BNNS stability. A controled way to produce BNNSs is also addressed.
10.
Perim, Eric; Fonseca, Alexandre F; Galvao, Douglas S
When Small is Different: The Case of Membranes Inside Tubes Proceedings
Cambridge University Press, vol. 1451, 2012.
Abstract | Links | BibTeX | Tags: Mechanical Properties, Membranes, Nanoscale Effects, Scrolls
@proceedings{perim2012small,
title = {When Small is Different: The Case of Membranes Inside Tubes},
author = {Perim, Eric and Fonseca, Alexandre F and Galvao, Douglas S},
url = {http://journals.cambridge.org/action/displayAbstract?fromPage=online&aid=8637821&fileId=S1946427412012523},
year = {2012},
date = {2012-01-01},
journal = {MRS Proceedings},
volume = {1451},
pages = {15--20},
publisher = {Cambridge University Press},
abstract = {Recently, classical elasticity theory for thin sheets was used to demonstrate the existence of a universal structural behavior describing the confinement of sheets inside cylindrical tubes. However, this kind of formalism was derived to describe macroscopic systems. A natural question is whether this behavior still holds at nanoscale. In this work, we have investigated through molecular dynamics simulations the structural behavior of graphene and boron nitride single layers confined into nanotubes. Our results show that the class of universality observed at macroscale is no longer observed at nanoscale. The origin of this discrepancy is addressed in terms of the relative importance of forces and energies at macro and nano scales.},
keywords = {Mechanical Properties, Membranes, Nanoscale Effects, Scrolls},
pubstate = {published},
tppubtype = {proceedings}
}
Recently, classical elasticity theory for thin sheets was used to demonstrate the existence of a universal structural behavior describing the confinement of sheets inside cylindrical tubes. However, this kind of formalism was derived to describe macroscopic systems. A natural question is whether this behavior still holds at nanoscale. In this work, we have investigated through molecular dynamics simulations the structural behavior of graphene and boron nitride single layers confined into nanotubes. Our results show that the class of universality observed at macroscale is no longer observed at nanoscale. The origin of this discrepancy is addressed in terms of the relative importance of forces and energies at macro and nano scales.
2011
9.
Perim, Eric; Galvao, Douglas S
Stability and Dynamics of Boron Nitride Nanoscrolls Proceedings
Cambridge University Press, vol. 1307, 2011.
Abstract | Links | BibTeX | Tags: Boron Nitride, Molecular Dynamics, Scrolls
@proceedings{perim2011stability,
title = {Stability and Dynamics of Boron Nitride Nanoscrolls},
author = {Perim, Eric and Galvao, Douglas S},
url = {http://journals.cambridge.org/action/displayFulltext?type=1&fid=8200678&jid=OPL&volumeId=1307&issueId=-1&aid=8200676},
year = {2011},
date = {2011-01-01},
journal = {MRS Proceedings},
volume = {1307},
pages = {mrsf10--1307},
publisher = {Cambridge University Press},
abstract = {We report here molecular dynamics results for boron nitride nanoscroll structures
(BNNSs) with relation to their stability and formation mechanisms. We show that, similarly to
carbon nanoscrolls, BNNSs are stable due to van der Waals interactions among overlapping
layers. The energy balance between losses and gains (due to elastic deformations and van der
Waals interactions, respectively) when the structure is rolled up leads to the existence of a
critical value of the internal scroll diameter where stable or metastable structures can be formed.
The mechanisms of scroll formation and stability as a function of their chirality were also
investigated.},
keywords = {Boron Nitride, Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {proceedings}
}
We report here molecular dynamics results for boron nitride nanoscroll structures
(BNNSs) with relation to their stability and formation mechanisms. We show that, similarly to
carbon nanoscrolls, BNNSs are stable due to van der Waals interactions among overlapping
layers. The energy balance between losses and gains (due to elastic deformations and van der
Waals interactions, respectively) when the structure is rolled up leads to the existence of a
critical value of the internal scroll diameter where stable or metastable structures can be formed.
The mechanisms of scroll formation and stability as a function of their chirality were also
investigated.
(BNNSs) with relation to their stability and formation mechanisms. We show that, similarly to
carbon nanoscrolls, BNNSs are stable due to van der Waals interactions among overlapping
layers. The energy balance between losses and gains (due to elastic deformations and van der
Waals interactions, respectively) when the structure is rolled up leads to the existence of a
critical value of the internal scroll diameter where stable or metastable structures can be formed.
The mechanisms of scroll formation and stability as a function of their chirality were also
investigated.
2009
8.
Perim, Eric; Galvao, Douglas S
The structure and dynamics of boron nitride nanoscrolls Journal Article
In: Nanotechnology, vol. 20, no. 33, pp. 335702, 2009.
Abstract | Links | BibTeX | Tags: Boron Nitride, Molecular Dynamics, Scrolls
@article{perim2009structure,
title = {The structure and dynamics of boron nitride nanoscrolls},
author = {Perim, Eric and Galvao, Douglas S},
url = {http://iopscience.iop.org/0957-4484/20/33/335702},
year = {2009},
date = {2009-01-01},
journal = {Nanotechnology},
volume = {20},
number = {33},
pages = {335702},
publisher = {IOP Publishing},
abstract = {Carbon nanoscrolls (CNSs) are structures formed by rolling up graphene layers into a scroll-like shape. CNNs have been experimentally produced by different groups. Boron nitride nanoscrolls (BNNSs) are similar structures using boron nitride instead of graphene layers. In this paper we report molecular mechanics and molecular dynamics results for the structural and dynamical aspects of BNNS formation. Similarly to CNS, BNNS formation is dominated by two major energy contributions, the increase in the elastic energy and the energetic gain due to van der Waals interactions of the overlapping surface of the rolled layers. The armchair scrolls are the most stable configuration while zigzag scrolls are metastable structures which can be thermally converted to armchairs. Chiral scrolls are unstable and tend to evolve into zigzag or armchair configurations depending on their initial geometries. The possible experimental routes to produce BNNSs are also addressed.
},
keywords = {Boron Nitride, Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {article}
}
Carbon nanoscrolls (CNSs) are structures formed by rolling up graphene layers into a scroll-like shape. CNNs have been experimentally produced by different groups. Boron nitride nanoscrolls (BNNSs) are similar structures using boron nitride instead of graphene layers. In this paper we report molecular mechanics and molecular dynamics results for the structural and dynamical aspects of BNNS formation. Similarly to CNS, BNNS formation is dominated by two major energy contributions, the increase in the elastic energy and the energetic gain due to van der Waals interactions of the overlapping surface of the rolled layers. The armchair scrolls are the most stable configuration while zigzag scrolls are metastable structures which can be thermally converted to armchairs. Chiral scrolls are unstable and tend to evolve into zigzag or armchair configurations depending on their initial geometries. The possible experimental routes to produce BNNSs are also addressed.
2007
7.
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.
6.
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.
2006
5.
Rurali, R; Coluci, VR; Galvao, DS
Prediction of Giant Electro-actuation for Carbon Nanoscrolls Journal Article
In: arXiv preprint cond-mat/0603239, 2006.
Abstract | Links | BibTeX | Tags: DFT, Electroactuation, Electronic Structure, Scrolls
@article{rurali2006predictionb,
title = {Prediction of Giant Electro-actuation for Carbon Nanoscrolls},
author = {Rurali, R and Coluci, VR and Galvao, DS},
url = {http://arxiv.org/abs/cond-mat/0603239},
year = {2006},
date = {2006-01-01},
journal = {arXiv preprint cond-mat/0603239},
abstract = {We study by first-principles calculations the electro-mechanical response of carbon nanoscrolls. We show that although they present a very similar behavior to carbon nanotubes for what concerns the axial deformation sensitivity, they exhibit a radial response upon charge injection which is up to one order of magnitude larger. In association with their high stability, this behavior make them a natural choice for a new class of very efficient nano-actuators.},
keywords = {DFT, Electroactuation, Electronic Structure, Scrolls},
pubstate = {published},
tppubtype = {article}
}
We study by first-principles calculations the electro-mechanical response of carbon nanoscrolls. We show that although they present a very similar behavior to carbon nanotubes for what concerns the axial deformation sensitivity, they exhibit a radial response upon charge injection which is up to one order of magnitude larger. In association with their high stability, this behavior make them a natural choice for a new class of very efficient nano-actuators.
4.
Rurali, R; Coluci, VR; Galvao, DS
Prediction of giant electroactuation for papyruslike carbon nanoscroll structures: first-principles calculations Journal Article
In: Physical Review B, vol. 74, no. 8, pp. 085414, 2006.
Abstract | Links | BibTeX | Tags: DFT, Electronic Structure, Eletroactuation, Scrolls
@article{rurali2006prediction,
title = {Prediction of giant electroactuation for papyruslike carbon nanoscroll structures: first-principles calculations},
author = {Rurali, R and Coluci, VR and Galvao, DS},
url = {http://journals.aps.org/prb/abstract/10.1103/PhysRevB.74.085414},
year = {2006},
date = {2006-01-01},
journal = {Physical Review B},
volume = {74},
number = {8},
pages = {085414},
publisher = {American Physical Society},
abstract = {We study by first-principles calculations the electromechanical response of carbon nanoscroll structures. We show that although they present a very similar behavior to carbon nanotubes in their axial deformation sensitivity, they exhibit a radial response upon charge injection which is up to one order of magnitude larger. In association with their high stability, this behavior makes them a natural choice for a new class of very efficient nanoactuators.},
keywords = {DFT, Electronic Structure, Eletroactuation, Scrolls},
pubstate = {published},
tppubtype = {article}
}
We study by first-principles calculations the electromechanical response of carbon nanoscroll structures. We show that although they present a very similar behavior to carbon nanotubes in their axial deformation sensitivity, they exhibit a radial response upon charge injection which is up to one order of magnitude larger. In association with their high stability, this behavior makes them a natural choice for a new class of very efficient nanoactuators.
2005
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.
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.
2.
Troche, Karla S; Coluci, Vitor R; Braga, Scheila F; Chinellato, David D; Sato, Fernando; Legoas, Sergio B; Rurali, Riccardo; Galvao, Douglas S
Prediction of ordered phases of encapsulated C60, C70, and C78 inside carbon nanotubes Journal Article
In: Nano letters, vol. 5, no. 2, pp. 349–355, 2005.
Abstract | Links | BibTeX | Tags: Molecular Dynamics, Scrolls
@article{troche2005prediction,
title = {Prediction of ordered phases of encapsulated C60, C70, and C78 inside carbon nanotubes},
author = {Troche, Karla S and Coluci, Vitor R and Braga, Scheila F and Chinellato, David D and Sato, Fernando and Legoas, Sergio B and Rurali, Riccardo and Galvao, Douglas S},
url = {http://pubs.acs.org/doi/abs/10.1021/nl047930r},
year = {2005},
date = {2005-01-01},
journal = {Nano letters},
volume = {5},
number = {2},
pages = {349--355},
publisher = {ACS Publications},
abstract = {arbon nanotube scrolls (CNSs) provide an interesting form of carbon that ideally consists of a single sheet of graphite that is spiral wrapped to form a nanotube. We here use molecular dynamics simulations to investigate CNS formation, stability, and the structural effects due to charge injection. CNS formation is seen to automatically occur when a critical overlap between sheet layers is achieved for the partially curled sheet. We find that charge injection causes unwinding of the CNSs, which might be important for the application of CNSs as nanomechanical
actuators.
},
keywords = {Molecular Dynamics, Scrolls},
pubstate = {published},
tppubtype = {article}
}
arbon nanotube scrolls (CNSs) provide an interesting form of carbon that ideally consists of a single sheet of graphite that is spiral wrapped to form a nanotube. We here use molecular dynamics simulations to investigate CNS formation, stability, and the structural effects due to charge injection. CNS formation is seen to automatically occur when a critical overlap between sheet layers is achieved for the partially curled sheet. We find that charge injection causes unwinding of the CNSs, which might be important for the application of CNSs as nanomechanical
actuators.
actuators.
2004
1.
Braga, Scheila F; Coluci, Vitor R; Legoas, Sergio B; Giro, Ronaldo; Galvao, Douglas S; Baughman, Ray H
Structure and dynamics of carbon nanoscrolls Journal Article
In: Nano Letters, vol. 4, no. 5, pp. 881–884, 2004.
Abstract | Links | BibTeX | Tags: Molecular Dynamics, Scrolls, Structure
@article{braga2004structure,
title = {Structure and dynamics of carbon nanoscrolls},
author = {Braga, Scheila F and Coluci, Vitor R and Legoas, Sergio B and Giro, Ronaldo and Galvao, Douglas S and Baughman, Ray H},
url = {http://pubs.acs.org/doi/abs/10.1021/nl0497272},
year = {2004},
date = {2004-01-01},
journal = {Nano Letters},
volume = {4},
number = {5},
pages = {881--884},
publisher = {American Chemical Society},
abstract = {Carbon nanotube scrolls (CNSs) provide an interesting form of carbon that ideally consists of a single sheet of graphite that is spiral wrapped
to form a nanotube. We here use molecular dynamics simulations to investigate CNS formation, stability, and the structural effects due to
charge injection. CNS formation is seen to automatically occur when a critical overlap between sheet layers is achieved for the partially curled
sheet. We find that charge injection causes unwinding of the CNSs, which might be important for the application of CNSs as nanomechanical
actuators},
keywords = {Molecular Dynamics, Scrolls, Structure},
pubstate = {published},
tppubtype = {article}
}
Carbon nanotube scrolls (CNSs) provide an interesting form of carbon that ideally consists of a single sheet of graphite that is spiral wrapped
to form a nanotube. We here use molecular dynamics simulations to investigate CNS formation, stability, and the structural effects due to
charge injection. CNS formation is seen to automatically occur when a critical overlap between sheet layers is achieved for the partially curled
sheet. We find that charge injection causes unwinding of the CNSs, which might be important for the application of CNSs as nanomechanical
actuators
to form a nanotube. We here use molecular dynamics simulations to investigate CNS formation, stability, and the structural effects due to
charge injection. CNS formation is seen to automatically occur when a critical overlap between sheet layers is achieved for the partially curled
sheet. We find that charge injection causes unwinding of the CNSs, which might be important for the application of CNSs as nanomechanical
actuators
http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
