Torsional fracture of carbon nanotube bundles: a reactive molecular dynamics study
文献信息
Marcelo Lopes Pereira Júnior, Tainá de Sousa Oliveira, Fábio Ferreira Monteiro, Wiliam Ferreira da Cunha, Pedro Henrique de Oliveira Neto, Luiz Antônio Ribeiro Júnior
Carbon nanotubes individually show excellent mechanical properties, being one of the strongest known materials. However, when assembled into bundles, their strength reduces dramatically. This still limits the understanding of their scalability. Here, we perform reactive molecular dynamics simulations to study the mechanical resilience and fracture patterns of carbon nanotube bundles (CNTBs) under torsional strain. The results revealed that the fracture patterns of CNTBs are diameter-dependent. The larger the tube diameter, the higher the plasticity degree of the bundle sample when subjected to torsional loading. Tube chirality can also play a role in distinguishing between the CNTBs during the torsion process. Armchair-based CNTBs have higher accumulated energies and, consequently, higher critical angles for the bundle fracture when contrasted with CNTBs composed of zigzag or chiral nanotubes. Remarkably, the CNTB torsional fracture can yield nanodiamondoids.
相关文献
Directed covalent assembly of rigid organic nanodisks using self-assembled temporary scaffolds‡
Samuel Tekobo, Eugene Pinkhassik
DOI: 10.1039/B817598E
Electrochemical preparation of Pd nanorods with high-index facets
Na Tian, Zhi-You Zhou, Shi-Gang Sun
DOI: 10.1039/B819751B
Photolysis of diarylvinylcyclopropenes for the construction of 1-methylene-8a-aryl-1,8a-dihydroazulene skeletons
Fang-Fang Yu, Wang-Gui Yang
DOI: 10.1039/B820212E
(H2NC4H8NCH2CH2NH2)2Zn2Sn2Se7: a hybrid ternary semiconductor stabilized by amine molecules acting simultaneously as ligands and counterions
Aggelos Philippidis, Thomas Bakas, Pantelis N. Trikalitis
DOI: 10.1039/B821859E
Linking high anisotropy Dy3 triangles to create a Dy6 single-molecule magnet
Bashir Hussain, Didier Savard, Tara J. Burchell, Wolfgang Wernsdorfer, Muralee Murugesu
DOI: 10.1039/B818295G
Structural and electronic response upon hole doping of rare-earth iron oxyarsenides Nd1−xSrxFeAsO (0 < x≤ 0.2)
Karolina Kasperkiewicz, Jan-Willem G. Bos, Andrew N. Fitch, Kosmas Prassides, Serena Margadonna
DOI: 10.1039/B815830D
Unsuspected mesomorphism in “tail-free” cyclopalladated 3,5-disubstituted-2-(2′-pyridyl)pyrroles
Daniela Pucci, Iolinda Aiello, Alessia Aprea, Anna Bellusci, Alessandra Crispini, Mauro Ghedini
DOI: 10.1039/B818603K
Flagging up sunburn: a printable, multicomponent, UV-indicator that warns of the approach of erythema
Andrew Mills, Kate McDiarmid, Michael McFarlane, Pauline Grosshans
DOI: 10.1039/B900569B
您可能还喜欢
甲基双烯双酮(CAS号:5173-46-6)通常如何合成?
甲基双烯双酮可以通过多种途径合成。一种常见的合成方法是通过甲基化和环化反应,先由4-甲基-9-烯-1,3-二酮合成,然后进行环化反应得到目标产物。具体的合成路线...
如何处理含有tert-butyl 3,5-difluorobenzoate(CAS号:467442-11-1)的废料?
处理含有tert-butyl 3,5-difluorobenzoate(CAS号:467442-11-1)的废液时,应首先收集并密封,避免泄漏。随后,建议通过焚...
4-二甲氧基甲基-2-(三氟甲基)嘧啶(CAS号:878760-47-5)通常如何合成?
4-二甲氧基甲基-2-(三氟甲基)嘧啶通常通过三氟甲基化反应合成。首先,将2-氯嘧啶与三氟甲基锂在惰性溶剂中反应,然后将得到的三氟甲基化中间体与二甲氧基甲基化试...
WRW4(CAS号:878557-55-2)的主要用途是什么?
WRW4主要应用于科学研究领域,尤其是在合成化学和有机合成方面。由于其特殊的化学性质,它可能被用于特定的化学反应或合成过程。
什么是6-O-(三异丙基硅基)-D-葡萄烯糖(CAS号:137915-37-8)?
6-O-(三异丙基硅基)-D-葡萄烯糖是一种有机化合物,化学名为1,5-Anhydro-2-deoxy-6-O-(triisopropylsilyl)-D-ar...
N-Benzyl-N,N-dimethyl-2-phenoxyethanaminium(CAS号:7181-73-9)的主要用途是什么?
N-Benzyl-N,N-dimethyl-2-phenoxyethanaminium在有机合成中被用作保护基团,可以用于保护氨基,提高反应的选择性和产率。此外...
什么是3-(Cyclohex-1-en-1-yl)acrylic acid(CAS号:56453-88-4)?
3-(Cyclohex-1-en-1-yl)acrylic acid,简称3-环己烯-1-烯丙酸,是一种含有环己烯基团的丙烯酸衍生物,用于合成其他化合物或作为有...
如何储存(1R)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-amine(CAS号:1055949-62-6)?
应将(1R)-7-氟-1,2,3,4-四氢萘胺储存于阴凉、干燥、通风良好的地方,远离火源和热源。避免与氧化剂、酸类接触。使用合适的容器,密封保存。
3-甲基苯并呋喃-2-羧酸(CAS号:24673-56-1)的主要用途是什么?
3-甲基苯并呋喃-2-羧酸主要用作合成其他化合物的中间体,如药物合成、有机合成等领域。此外,该化合物在某些领域作为化学试剂或分析试剂使用。
孕烷醇酮(CAS号:128-20-1)适用哪些法规指南?
孕烷醇酮(CAS号:128-20-1)需遵守GHS(全球化学品统一分类和标签制度)的相关分类和标签要求,主要涉及健康危害、环境危害和物理化学危害。此外,还需要遵...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










methyl]-N,2-dimethyl-2-propanesulfinamide structure N-[(R)-[3-(Benzyloxy)-2-(dicyclohexylphosphino)phenyl](phenyl)methyl]-N,2-dimethyl-2-propanesulfinamide structure](https://cnstatic.chemtradehub.com/structs/256/2565792-50-7-8a26.webp)



