scholarly journals Finding Stable Graphene Conformations from Pull and Release Experiments with Molecular Dynamics

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Ruslan D. Yamaletdinov ◽  
Yuriy V. Pershin
Keyword(s):  
Molecular Dynamics ◽  
Transition Probabilities ◽  
Graphene Nanoribbons ◽  
Single Layer ◽  
Graphene Nanoribbon ◽  
Single Layer Graphene ◽  
Theoretical Studies ◽  
Folded Structures ◽  
Dynamics Simulations ◽  
Favorable Conditions

Abstract Here, we demonstrate that stable conformations of graphene nanoribbons can be identified using pull and release experiments, when the stretching force applied to a single-layer graphene nanoribbon is suddenly removed. As it is follows from our numerical experiments performed by means of molecular dynamics simulations, in such experiments, favorable conditions for the creation of folded structures exist. Importantly, at finite temperatures, the process of folding is probabilistic. We have calculated the transition probabilities to folded conformations for a graphene nanoribbon of a selected size. Moreover, the ground state conformation has been identified and it is shown that its type is dependent on the nanoribbon length. We anticipate that the suggested pull and release approach to graphene folding may find applications in the theoretical studies and fabrication of emergent materials and their structures.

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.

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>

Molecular Dynamics Study on Vibrational Properties of Graphene Nanoribbon Resonator

2016 ◽  
Vol 13 (10) ◽  
pp. 7460-7466
Author(s):  
Wenchao Tian ◽  
Wenhua Li
Keyword(s):  
Molecular Dynamics ◽  
Graphene Nanoribbons ◽  
Graphene Nanoribbon ◽  
Width Ratio ◽  
Vibrational Properties ◽  
Resonant Frequencies ◽  
Free Graphene ◽  
Length Width ◽  
Dynamics Simulations ◽  
External Forces

The vibrational properties of nanoelectromechanical system (NMES) resonator based on the defect-free graphene nanoribbon are investigated via classic molecular dynamics simulations. The graphene nanoribbons show ultrahigh fundamental resonant frequencies which can reach 189.6 GHz. The resonant frequencies increase non-monotonically with increasing externally applied force. When the external forces are between 15.912 nN and 44.2 nN, the resonant frequencies of the graphene nanoribbons remain constant at 132.9 GHz. And when the external stress is greater than 44.2 nN, the resonant frequencies show an incremental variation tendency. Temperature has a little influence on resonant frequencies. When the temperature is greater than 75 K, the resonant frequencies of the graphene nanoribbons remain constant at 132.9 GHz. The resonant characteristics of graphene nanoribbons are insensitive to the chirality. The resonant frequencies of the graphene nanoribbon exhibit significant decrease as the length-width ratio increases.

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>

scholarly journals Proton Transport Mechanism and Pathways in the Superprotonic Phase of M3H(AO4)2 Solid Acids from Ab Initio Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Boris Merinov ◽  
Sergey Morozov
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Proton Transport ◽  
Transport Mechanism ◽  
Solid Acids ◽  
Ab Initio Molecular Dynamics ◽  
Theoretical Studies ◽  
Dynamics Simulations ◽  
Experimental And Theoretical Studies ◽  
Superprotonic Phase

The proton transport mechanism in superprotonic phases of solid acids is a subject of experimental and theoretical studies for a number of years. Despite this, details of the mechanism still...

Shedding Light on Pseudocapacitive Active Edges of Single-Layer Graphene Nanoribbons as High-Capacitance Supercapacitors

2019 ◽  
Vol 2 (5) ◽  
pp. 3665-3675 ◽  
Author(s):  
Mohammad Qorbani ◽  
Ali Esfandiar ◽  
Hamid Mehdipour ◽  
Marc Chaigneau ◽  
Azam Irajizad ◽  
...  
Keyword(s):  
Graphene Nanoribbons ◽  
Single Layer ◽  
Single Layer Graphene ◽  
High Capacitance ◽  
Layer Graphene

Energy gap opening by crossing drop cast single-layer graphene nanoribbons

2018 ◽  
Vol 29 (31) ◽  
pp. 315705 ◽  
Author(s):  
Toyo Kazu Yamada ◽  
Hideto Fukuda ◽  
Taizo Fujiwara ◽  
Polin Liu ◽  
Kohji Nakamura ◽  
...  
Keyword(s):  
Energy Gap ◽  
Graphene Nanoribbons ◽  
Single Layer ◽  
Single Layer Graphene ◽  
Layer Graphene ◽  
Gap Opening
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