Reactive molecular-dynamics study of onion-like carbon nanoparticle formation

Ostroumova, Gulnaz; Orekhov, Nikita; Stegaĭlov, V. V.

doi:10.1016/j.diamond.2019.01.019

Cited by 22 publications

(3 citation statements)

References 53 publications

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“…The presence of crystal defects such as five-eight carbons ring causes irregular stacking of graphite layers called "wrinkled carbon layers". [36,37,57] At the same time the limited space causes folding and distortion in the graphite layers. The screw dislocations within the structure are also responsible for the distortion of graphite layers.…”

Section: J O U R N a L P R E -P R O O Fmentioning

confidence: 99%

Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics

Hossain

Zhang

Cheng

et al. 2021

Carbon

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This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.

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Section: J O U R N a L P R E -P R O O Fmentioning

confidence: 99%

Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics

Hossain

Zhang

Cheng

et al. 2021

Carbon

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“…After only 20 years, Mordkovich [4] reported the first experimental observations of two-layer and threelayer multilayer fullerenes in 2000. Ostroumova et al [5] conducted a reactive molecular dynamics study on the formation of onion-like carbon nanoparticles. The team of Dastjerdi et al [6] conducted an in-depth study on the bending analysis of the fullerene structure.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamical Investigation of Lithium-Ion Adsorption on Multilayer Fullerene

Guan

Chen

et al. 2022

Coatings

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As the cathode of lithium-ion batteries, carbon material has been the focus of research. At present, diverse investigations have been carried out on the lithium convergence behavior in the carbon material family. As a new carbon material, multilayer fullerenes have been shown in various experimental studies to have a high discharge rate as an electrode, indicating that onion-like carbon has the potential to release energy quickly. Materials and mechanical scientists are increasingly interested in lithium-ion batteries. In this paper, the molecular dynamics (MD) method was used to simulate the absorption of lithium ions by multilayer fullerenes. A model of five layers of fullerenes was established to compare the lithium-ion absorption rates of multiple layers of fullerenes at different lithium-ion concentrations. The effects of the lithium-ion diffusion rate on the results were considered. In addition, the effects of the number of lithium ions, the velocity, and the layer number of multilayer fullerenes on the structural behavior and stress were investigated thoroughly when the multilayer fullerenes adsorbed lithium ions.

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“…The Angara-C1 [2] and Desmos [3] cluster systems are based on the Angara interconnect. Many authors have obtained results with use of the Angara interconnect [4], [5], [6], [7], [8], [9]. Now the maximum node number of Angara based high performance computing systems is 96 nodes.…”

Section: Introductionmentioning

confidence: 99%

Extended Routing Table Generation Algorithm for the Angara Interconnect

Mukosey¹,

Simonov²,

Semenov³

2019

Communications in Computer and Information Science

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JSC NICEVT has developed the Angara high-speed interconnect with 4D torus topology. The Angara interconnect router implements deterministic routing based on the bubble flow control, a direction order routing (DOR) and direction bits rules. The router chip also supports non standard FirstStep / Last Step for bypassing failed nodes and links, these steps can violate the DOR rule. In the previous work we have proposed an algorithm for generation and analysis of routing tables that guarantees no deadlocks in the Angara interconnect. It is based on a breadth-first search algorithm in a graph and it practically does not take into consideration communication channel load. Also we have never evaluated the influence of routing table generation algorithm on the performance of a real-world Angara based cluster. In this paper we present a routing graph notation that provides a possibility to build routes in the torus topology of the Angara interconnect. We propose a deadlock-free routing algorithm based on a fast single-source shortest path algorithm for the deterministic Angara routing with a single virtual channel. We evaluated the considered routing algorithms on a 32-node Desmos cluster system and benchmarked the proposed algorithm performance improvement of 11.1% for the Alltoall communication pattern and of more than 5% for the FT and IS application kernels.

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Reactive molecular-dynamics study of onion-like carbon nanoparticle formation

Cited by 22 publications

References 53 publications

Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics

Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics

Molecular Dynamical Investigation of Lithium-Ion Adsorption on Multilayer Fullerene

Extended Routing Table Generation Algorithm for the Angara Interconnect

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