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A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll

Recently, laser-assisted chemical vapor deposition has been used to synthesize a free-standing, continuous, and stable monolayer amorphous carbon (MAC). MAC is a pure carbon structure composed of randomly distributed five, six, seven, and eight atom rings, which is different from that of disordered...

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Main Authors: Pereira Júnior, Marcelo Lopes, Cunha, Wiliam Ferreira da, Galvão, Douglas Soares, Ribeiro Júnior, Luiz Antônio
Format: Artigo
Language: Inglês
Published: Royal Society of Chemistry 2021
Subjects:
Dinâmica molecular
Propriedades mecânicas
Carbono
Nanotubos de carbono
Online Access: https://repositorio.unb.br/handle/10482/41106
https://doi.org/10.1039/D0CP06613C
https://orcid.org/0000-0001-9058-510X
https://orcid.org/0000-0001-7468-2946
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spelling ir-10482-411062021-06-07T19:01:05Z A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll Pereira Júnior, Marcelo Lopes Cunha, Wiliam Ferreira da Galvão, Douglas Soares Ribeiro Júnior, Luiz Antônio Dinâmica molecular Propriedades mecânicas Carbono Nanotubos de carbono Recently, laser-assisted chemical vapor deposition has been used to synthesize a free-standing, continuous, and stable monolayer amorphous carbon (MAC). MAC is a pure carbon structure composed of randomly distributed five, six, seven, and eight atom rings, which is different from that of disordered graphene. More recently, amorphous MAC-based nanotubes (a-CNT) and nanoscrolls (a-CNS) were proposed. In this work, we have investigated (through fully atomistic reactive molecular dynamics simulations) the mechanical properties and sublimation points of pristine and a-CNT and a-CNS. The results showed that a-CNT and a-CNS have distinct elastic properties and fracture patterns compared to those of their pristine analogs. Both a-CNT and a-CNS presented a non-elastic regime before their total rupture, whereas the CNT and CNS underwent a direct conversion to fractured forms after a critical strain threshold. The critical strain values for the fracture of the a-CNT and a-CNS are about 30% and 25%, respectively, and they are lower than those of the corresponding CNT and CNS cases. Although less resilient to tension, the amorphous tubular structures have similar thermal stability in relation to the pristine cases with sublimation points of 5500 K, 6300 K, 5100 K, and 5900 K for a-CNT, CNT, a-CNS, and CNS, respectively. An interesting result is that the nanostructure behavior is substantially different depending on whether it is a nanotube or a nanoscroll, thus indicating that the topology plays an important role in defining its elastic properties. 2021-06-07T19:00:52Z 2021-06-07T19:00:52Z 2021 Artigo PEREIRA JÚNIOR, Marcelo Lopes et al. A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll. Physical Chemistry Chemical Physics, n. 15, 2021. DOI: https://doi.org/10.1039/D0CP06613C. https://repositorio.unb.br/handle/10482/41106 https://doi.org/10.1039/D0CP06613C https://orcid.org/0000-0001-9058-510X https://orcid.org/0000-0001-7468-2946 Inglês https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp06613c#!divAbstract Acesso Restrito Royal Society of Chemistry
institution REPOSITORIO UNB
collection REPOSITORIO UNB
language Inglês
topic Dinâmica molecular
Propriedades mecânicas
Carbono
Nanotubos de carbono
spellingShingle Dinâmica molecular
Propriedades mecânicas
Carbono
Nanotubos de carbono
Pereira Júnior, Marcelo Lopes
Cunha, Wiliam Ferreira da
Galvão, Douglas Soares
Ribeiro Júnior, Luiz Antônio
A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll
description Recently, laser-assisted chemical vapor deposition has been used to synthesize a free-standing, continuous, and stable monolayer amorphous carbon (MAC). MAC is a pure carbon structure composed of randomly distributed five, six, seven, and eight atom rings, which is different from that of disordered graphene. More recently, amorphous MAC-based nanotubes (a-CNT) and nanoscrolls (a-CNS) were proposed. In this work, we have investigated (through fully atomistic reactive molecular dynamics simulations) the mechanical properties and sublimation points of pristine and a-CNT and a-CNS. The results showed that a-CNT and a-CNS have distinct elastic properties and fracture patterns compared to those of their pristine analogs. Both a-CNT and a-CNS presented a non-elastic regime before their total rupture, whereas the CNT and CNS underwent a direct conversion to fractured forms after a critical strain threshold. The critical strain values for the fracture of the a-CNT and a-CNS are about 30% and 25%, respectively, and they are lower than those of the corresponding CNT and CNS cases. Although less resilient to tension, the amorphous tubular structures have similar thermal stability in relation to the pristine cases with sublimation points of 5500 K, 6300 K, 5100 K, and 5900 K for a-CNT, CNT, a-CNS, and CNS, respectively. An interesting result is that the nanostructure behavior is substantially different depending on whether it is a nanotube or a nanoscroll, thus indicating that the topology plays an important role in defining its elastic properties.
format Artigo
author Pereira Júnior, Marcelo Lopes
Cunha, Wiliam Ferreira da
Galvão, Douglas Soares
Ribeiro Júnior, Luiz Antônio
author_sort Pereira Júnior, Marcelo Lopes
title A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll
title_short A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll
title_full A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll
title_fullStr A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll
title_full_unstemmed A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll
title_sort reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll
publisher Royal Society of Chemistry
publishDate 2021
url https://repositorio.unb.br/handle/10482/41106
https://doi.org/10.1039/D0CP06613C
https://orcid.org/0000-0001-9058-510X
https://orcid.org/0000-0001-7468-2946
_version_ 1710449578077061120
score 13.657419

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