Finite element analysis and molecular dynamics simulations of nanoscale crack-hole interactions in chiral graphene nanoribbons

2019 ◽  
Vol 218 ◽  
pp. 106571 ◽  
Author(s):  
Jinchun Yao ◽  
Yuxuan Xia ◽  
Shuhong Dong ◽  
Peishi Yu ◽  
Junhua Zhao
Keyword(s):  
Molecular Dynamics ◽  
Finite Element Analysis ◽  
Finite Element ◽  
Molecular Dynamics Simulations ◽  
Graphene Nanoribbons ◽  
Element Analysis ◽  
Dynamics Simulations

A Multiscale Approach to Predict the Mechanical Properties of Copper Nanofoams

MRS Advances ◽  
2019 ◽  
Vol 4 (5-6) ◽  
pp. 293-298
Author(s):  
Hang Ke ◽  
Andres Garcia Jimenez ◽  
Ioannis Mastorakos
Keyword(s):  
Molecular Dynamics ◽  
Finite Element ◽  
Mechanical Behavior ◽  
Molecular Dynamics Simulations ◽  
Cell Structure ◽  
Element Model ◽  
Yield Function ◽  
Multiscale Approach ◽  
Element Analysis ◽  
Dynamics Simulations

ABSTRACTPure metallic nanofoams in the form of interconnected networks have shown strong potentials over the past few years in areas such as catalysts, batteries and plasmonics. However, they are often fragile and difficult to integrate in engineering applications. In order to better understand their deformation mechanisms, a multiscale approach is required to simulate the mechanical behavior of the nanofoams, although these materials will operate at the macroscale, they will still be maintaining an atomistic ordering. Hence, in this work we combine molecular dynamics (MD) and finite element analysis (FEA) to study the mechanical behavior of copper (Cu) nanofoams. Molecular dynamics simulations were performed to study the yield surface of a representative cell structure. The nanofoam structure has been generated by spinodal decomposition of binary alloy using an atomistic approach. Then, the information obtained from the molecular dynamics simulations in the form of yield function is transferred to the finite element model to study the macroscopic behavior of the Cu nanofoams. The simulated mechanical behavior of Cu nanofoams is in good agreement of the real experiment results.

Self-Assembly of Graphene Nanoribbons with Unsaturated Edges

2012 ◽  
Vol 1407 ◽  
Author(s):  
Andrew L. J. Pang ◽  
Viacheslav Sorkin ◽  
Yong-Wei Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Bond Order ◽  
Graphene Nanoribbons ◽  
The Self ◽  
Graphene Nanoscrolls ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Stable Structures

ABSTRACTWe studied the self-assembly mechanisms of Graphene Nanoribbon (GNR) with unsaturated edges and demonstrated the ability of GNR to self-assemble into novel stable structures. We proposed three mechanisms which dictate the self-assembly evolution of GNR with unsaturated edges. Using the Adaptive Intermolecular Reactive Empirical Bond-Order (AIREBO) potential, we performed molecular dynamics simulations on initially-planar GNRs with unsaturated edges. The simulation results showed that the self-assembly mechanisms and final conformations of the GNRs correlate well with the proposed GNR self-assembly mechanisms. Furthermore, the simulations also showed the ability of a narrow GNR to self-assemble into various nanostructures, such as tapered graphene nano-rings and graphene nanoscrolls with an embedded nanotube.

A Combined Molecular Dynamics and Finite Element Analysis of Contact and Adhesion of a Rough Sphere and a Flat Surface

2011 ◽  
Vol 54 (6) ◽  
pp. 920-928 ◽  
Author(s):  
H. Eid ◽  
G. G. Adams ◽  
N. E. McGruer ◽  
A. Fortini ◽  
S. Buldyrev ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Finite Element Analysis ◽  
Finite Element ◽  
Flat Surface ◽  
Element Analysis ◽  
Rough Sphere

scholarly journals Intelligent Resolution: Integrating Cryo-EM with AI-driven Multi-resolution Simulations to Observe the SARS-CoV-2 Replication-Transcription Machinery in Action

2021 ◽  
Author(s):  
Anda Trifan ◽  
Defne Gorgun ◽  
Zongyi Li ◽  
Alexander Brace ◽  
Maxim Zvyagin ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Molecular Dynamics ◽  
Finite Element Analysis ◽  
Finite Element ◽  
Pharmaceutical Compounds ◽  
Viral Mrna ◽  
Element Analysis ◽  
Cryo Electron Microscopy ◽  
Optimal Resource ◽  
Domain Protein

The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) replication transcription complex (RTC) is a multi-domain protein responsible for replicating and transcribing the viral mRNA inside a human cell. Attacking RTC function with pharmaceutical compounds is a pathway to treating COVID-19. Conventional tools, e.g., cryo-electron microscopy and all-atom molecular dynamics (AAMD), do not provide sufficiently high resolution or timescale to capture important dynamics of this molecular machine. Consequently, we develop an innovative workflow that bridges the gap between these resolutions, using mesoscale fluctuating finite element analysis (FFEA) continuum simulations and a hierarchy of AI-methods that continually learn and infer features for maintaining consistency between AAMD and FFEA simulations. We leverage a multi-site distributed workflow manager to orchestrate AI, FFEA, and AAMD jobs, providing optimal resource utilization across HPC centers. Our study provides unprecedented access to study the SARS-CoV-2 RTC machinery, while providing general capability for AI-enabled multi-resolution simulations at scale.

On the Unzipping Mechanisms of Carbon Nanotubes: Insights from Reactive Molecular Dynamics Simulations

2012 ◽  
Vol 1451 ◽  
pp. 3-8
Author(s):  
Ricardo P. dos Santos ◽  
Pedro A. Autreto ◽  
Eric Perim ◽  
Gustavo Brunetto ◽  
Douglas S. Galvao
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Graphene Nanoribbons ◽  
Scale Production ◽  
Reactive Molecular Dynamics ◽  
Large Scale Production ◽  
Reactive Force Fields ◽  
Dynamics Simulations

ABSTRACTUnzipping carbon nanotubes (CNTs) is considered one of the most promising approaches for the controlled and large-scale production of graphene nanoribbons (GNR). These structures are considered of great importance for the development of nanoelectronics because of its dimensions and intrinsic nonzero band gap value. Despite many years of investigations some details on the dynamics of the CNT fracture/unzipping processes remain unclear. In this work we have investigated some of these process through molecular dynamics simulations using reactive force fields (ReaxFF), as implemented in the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. We considered multi-walled CNTs of different dimensions and chiralities and under induced mechanical stretching. Our preliminary results show that the unzipping mechanisms are highly dependent on CNT chirality. Well-defined and distinct fracture patterns were observed for the different chiralities. Armchair CNTs favor the creation of GNRs with well-defined armchair edges, while zigzag and chiral ones produce GNRs with less defined and defective edges.

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