scholarly journals A Molecular Dynamics Study on Wrinkles in Graphene with Simply Supported Boundary under In-Plane Shear

2017 ◽  
Vol 2017 ◽  
pp. 1-10 ◽  
Author(s):  
Jianzhang Huang ◽  
Qiang Han
Keyword(s):  
Molecular Dynamics ◽  
Single Layer ◽  
Single Layer Graphene ◽  
Propagation Process ◽  
Plane Shear ◽  
Simply Supported ◽  
Layer Graphene ◽  
Out Of Plane ◽  
Formation And Evolution ◽  
Dynamics Simulations

The formation and evolution mechanisms of wrinkling in a rectangular single layer graphene sheet (SLGS) with simply supported boundary subjected to in-plane shear displacements are investigated using molecular dynamics simulations. Through investigating the out-of-plane displacements of the key point atom, we clarify the wrinkling growth and propagation process. Our results show that the boundary condition plays important roles in the wrinkling deformation. And the dependence of wrinkling parameters on the applied shear displacements is captured. Based on the elasticity theory, the formation mechanism of graphene wrinkling is revealed from the viewpoint of elastic energy. The effects of aspect ratio of graphene, temperature, and loading velocity on graphene wrinkling parameters and patterns are also investigated.

Wrinkling in Graphene Subjected to Gradient Tension

NANO ◽  
2015 ◽  
Vol 10 (03) ◽  
pp. 1550037 ◽  
Author(s):  
Jianzhang Huang ◽  
Qiang Han
Keyword(s):  
Molecular Dynamics ◽  
Single Layer ◽  
Md Simulations ◽  
Area Ratio ◽  
Single Layer Graphene ◽  
Layer Graphene ◽  
Out Of Plane ◽  
Displacement Direction ◽  
Effects Of Temperature ◽  
Plane Displacement

In the present study, the initiation and evolution mechanisms of wrinkles in a square single layer graphene sheet (SLGS) under gradient tensile displacements are investigated based on molecular dynamics (MD) simulations. The mechanism of wrinkling process is elucidated by studying the atomic out-of-plane displacements development of the key atoms in SLGS. It reveals that the loading and boundary conditions play dominant roles in the wrinkling deformation of graphene. The dependences of the wrinkling amplitude, wavelength, out-of-plane displacement, direction angle and wrinkling area ratio on the applied gradient tensile displacements are obtained. The effects of temperature, size of graphene and loading grads on graphene wrinkling are investigated.

scholarly journals DNA Detection Using Programmed Bilayer Nanopores

2018 ◽  
Author(s):  
Ramkumar Balasubramanian ◽  
Sohini Pal ◽  
Himanshu Joshi ◽  
Banani Chakraborty ◽  
Akshay Naik ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Single Layer ◽  
Dna Origami ◽  
Single Layer Graphene ◽  
Specific Interactions ◽  
Residence Times ◽  
Dna Translocation ◽  
Pore Region ◽  
Layer Graphene ◽  
Dynamics Simulations

<p>Pore-functionalization has been explored by several groups as a strategy to control DNA translocation through solid-state nanopores. Here we present a hybrid nanopore system consisting of single-layer graphene and a DNA origami layer to achieve base-selective control of DNA translocation rate through aligned nanopores of the two layers. This is achieved by incorporating unpaired dangling bases called overhangs to the origami near the pore region. Molecular dynamics simulations were used to optimize the design of the origami nanopore and the overhangs. Specifically, we considered the influence of the number and spatial distribution of overhangs on translocation times. The simulations revealed that specific interactions between the overhangs and the translocating single stranded DNA resulted in base-specific residence times. <b></b></p>

DNA Detection Using Programmed Bilayer Nanopores

2018 ◽  
Author(s):  
Ramkumar Balasubramanian ◽  
Sohini Pal ◽  
Himanshu Joshi ◽  
Banani Chakraborty ◽  
Akshay Naik ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Single Layer ◽  
Dna Origami ◽  
Single Layer Graphene ◽  
Specific Interactions ◽  
Residence Times ◽  
Dna Translocation ◽  
Pore Region ◽  
Layer Graphene ◽  
Dynamics Simulations

<p>Pore-functionalization has been explored by several groups as a strategy to control DNA translocation through solid-state nanopores. Here we present a hybrid nanopore system consisting of single-layer graphene and a DNA origami layer to achieve base-selective control of DNA translocation rate through aligned nanopores of the two layers. This is achieved by incorporating unpaired dangling bases called overhangs to the origami near the pore region. Molecular dynamics simulations were used to optimize the design of the origami nanopore and the overhangs. Specifically, we considered the influence of the number and spatial distribution of overhangs on translocation times. The simulations revealed that specific interactions between the overhangs and the translocating single stranded DNA resulted in base-specific residence times. <b></b></p>

scholarly journals DNA Detection Using Programmed Bilayer Nanopores

2018 ◽  
Author(s):  
Ramkumar Balasubramanian ◽  
Sohini Pal ◽  
Himanshu Joshi ◽  
Banani Chakraborty ◽  
Akshay Naik ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Single Layer ◽  
Dna Origami ◽  
Single Layer Graphene ◽  
Specific Interactions ◽  
Residence Times ◽  
Dna Translocation ◽  
Pore Region ◽  
Layer Graphene ◽  
Dynamics Simulations

<p>Pore-functionalization has been explored by several groups as a strategy to control DNA translocation through solid-state nanopores. Here we present a hybrid nanopore system consisting of single-layer graphene and a DNA origami layer to achieve base-selective control of DNA translocation rate through aligned nanopores of the two layers. This is achieved by incorporating unpaired dangling bases called overhangs to the origami near the pore region. Molecular dynamics simulations were used to optimize the design of the origami nanopore and the overhangs. Specifically, we considered the influence of the number and spatial distribution of overhangs on translocation times. The simulations revealed that specific interactions between the overhangs and the translocating single stranded DNA resulted in base-specific residence times. <b></b></p>

Thermal Conductivity Reduction in Few-Layer Graphene

2011 ◽  
Author(s):  
Dhruv Singh ◽  
Jayathi Y. Murthy ◽  
Timothy S. Fisher
Keyword(s):  
Thermal Conductivity ◽  
Weak Coupling ◽  
Phonon Scattering ◽  
Single Layer ◽  
Acoustic Mode ◽  
Single Layer Graphene ◽  
Boltzmann Transport ◽  
Layer Graphene ◽  
Out Of Plane ◽  
Few Layer Graphene

Using the linearized Boltzmann transport equation and perturbation theory, we analyze the reduction in the intrinsic thermal conductivity of few-layer graphene sheets accounting for all possible three-phonon scattering events. Even with weak coupling between layers, a significant reduction in the thermal conductivity of the out-of-plane acoustic modes is apparent. The main effect of this weak coupling is to open many new three-phonon scattering channels that are otherwise absent in graphene. The highly restrictive selection rule that leads to a high thermal conductivity of ZA phonons in single-layer graphene is only weakly broken with the addition of multiple layers, and ZA phonons still dominate thermal conductivity. We also find that the decrease in thermal conductivity is mainly caused by decreased contributions of the higher-order overtones of the fundamental out-of-plane acoustic mode. Moreover, the extent of reduction is largest when going from single to bilayer graphene and saturates for four layers. The results compare remarkably well over the entire temperature range with measurements of of graphene and graphite.

The effect of Nanopores Geometry on Desalination of Single-layer Graphene-based Membranes: A Molecular Dynamics Study

2021 ◽  
pp. 116749
Author(s):  
Amirhossein Bagheri Sarvestani ◽  
Alireza Chogani ◽  
Maryam Shariat ◽  
Ali Moosavi ◽  
Hamid Kariminasab
Keyword(s):  
Molecular Dynamics ◽  
Single Layer ◽  
Single Layer Graphene ◽  
Layer Graphene
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