Atomistic molecular dynamics simulations reveal insights into adsorption, packing, and fluxes of molecules with carbon nanotubes

2014 ◽  
Vol 2 (31) ◽  
pp. 12123-12135 ◽  
Author(s):  
Matteo Calvaresi ◽  
Francesco Zerbetto
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Molecular Level ◽  
Atomistic Simulations ◽  
Dynamics Simulations

Atomistic simulations provide a molecular-level understanding of the basic phenomena that govern molecule–carbon nanotube interactions: adsorption, packing and fluxes.

On the Formation of Carbon Nanotube Serpentines: Insights from Multi-Million Atom Molecular Dynamics Simulation

2011 ◽  
Vol 1284 ◽  
Author(s):  
Leonardo D. Machado ◽  
Sergio B. Legoas ◽  
Jaqueline S. Soares ◽  
Nitzan Shadmi ◽  
Ado Jorio ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Classical Mechanics ◽  
Dynamics Simulation ◽  
Atomistic Simulations ◽  
Molecular Force ◽  
Short Period ◽  
Dynamics Simulations

ABSTRACTIn this work we present preliminary results from molecular dynamics simulations for carbon nanotubes serpentine dynamics formation. These S-like nanostructures consist of a series of parallel and straight nanotube segments connected by alternating U-turn shaped curves. Nanotube serpentines were experimentally synthesized and reported in recent years, but up to now no atomistic simulations have been carried out to address the dynamics of formation of these structures. We have carried out fully atomistic molecular dynamics simulations in the framework of classical mechanics with a standard molecular force field. Multi-million atoms structures formed by stepped substrates with a carbon nanotube (about 1 micron in length) placed on top of them have been considered in our simulations. A force is applied to the upper part of the tube during a short period of time and then turned off and the system set free to evolve in time. Our results showed that these conditions are sufficient to form robust serpentines and validate the general features of the ‘falling spaghetti mechanism’ previously proposed to explain their formation.

The Unravelling of Open-Ended Single Walled Carbon Nanotubes Using Molecular Dynamics Simulations

2011 ◽  
Vol 133 (2) ◽  
Author(s):  
Tarek Ragab ◽  
Cemal Basaran
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Single Walled Carbon Nanotubes ◽  
Atomic Chain ◽  
Single Walled Carbon ◽  
Different Temperatures ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

The unravelling of (10, 10) and (18, 0) single-walled carbon nanotubes (SWCNTs) is simulated using molecular dynamics simulations at different temperatures. Two different schemes are proposed to simulate the unravelling; completely restraining the last atom in the chain and only restraining it in the axial direction. The forces on the terminal atom in the unravelled chain in the axial and radial directions are reported till the separation of the atomic chain from the carbon nanotube structure. The force-displacement relation for a chain structure at different temperatures is calculated and is compared to the unravelling forces. The axial stresses in the body of the carbon nanotube are calculated and are compared to the failure stresses of that specific nanotube. Results show that the scheme used to unravel the nanotube and the temperature can only effect the duration needed before the separation of some or all of the atomic chain from the nanotube, but does not affect the unravelling forces. The separation of the atomic chain from the nanotube is mainly due to the impulsive excessive stresses in the chain due to the addition of a new atom and rarely due to the steady stresses in the chain. From the simulations, it is clear that the separation of the chain will eventually happen due to the closing structure occurring at the end of the nanotube that would not be possible in multiwalled nanotubes.

Water desalination by electrical resonance inside carbon nanotubes

2016 ◽  
Vol 18 (40) ◽  
pp. 28290-28296 ◽  
Author(s):  
Jia-wei Feng ◽  
Hong-ming Ding ◽  
Yu-qiang Ma
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Underlying Mechanism ◽  
Water Desalination ◽  
Electrical Resonance ◽  
New Type ◽  
Dynamics Simulations

By using molecular dynamics simulations, we not only design one new type of carbon nanotube-based device for efficient water desalination, but also reveal the underlying mechanism of the ion blockage.

scholarly journals Permeation of Water Nanodroplets on Carbon Nanotubes Forests

MRS Advances ◽  
2017 ◽  
Vol 2 (02) ◽  
pp. 123-128
Author(s):  
Ygor M. Jaques ◽  
Douglas S. Galvao
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Pore Size ◽  
Water Droplet ◽  
Nanotube Arrays ◽  
Carbon Nanotube Arrays ◽  
Tube Arrays ◽  
Dynamics Simulations

ABSTRACT Fully atomistic molecular dynamics simulations were carried out to investigate how a liquid-like water droplet behaves when into contact with a nanopore formed by carbon nanotube arrays. We have considered different tube arrays, varying the spacing between them, as well as, different chemical functionalizations on the uncapped nanotubes. Our results show that simple functionalizations (for instance, hydrogen ones) allow tuning up the wetting surface properties increasing the permeation of liquid inside the nanopore. For functionalizations that increase the surface hydrophilicity, even when the pore size is significantly increased the droplet remains at the surface without tube permeation.

Influence of the carbon nanotube surface modification on the microstructure of thermoplastic binders

RSC Advances ◽  
2015 ◽  
Vol 5 (64) ◽  
pp. 51621-51630 ◽  
Author(s):  
S. V. Larin ◽  
A. D. Glova ◽  
E. B. Serebryakov ◽  
V. M. Nazarychev ◽  
J. M. Kenny ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Surface Modification ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Polymer Nanocomposites ◽  
Dynamics Simulations ◽  
Surface Modified ◽  
Modified Carbon Nanotubes

The structural properties of polymer nanocomposites based on thermoplastic polyimides filled with surface-modified carbon nanotubes (CNT) have been studied by means of fully-atomistic molecular-dynamics simulations.

Molecular Dynamics Study on Thermal Conductivity of Single-Walled Carbon Nanotubes

2009 ◽  
Author(s):  
Bingyang Cao ◽  
Quanwen Hou ◽  
Zengyuan Guo ◽  
Wusheng Zhang
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Phonon Transport ◽  
Tube Length ◽  
Length Dependence ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

In this paper, we study the thermal conductivities of sing-walled carbon nanotubes (CNTs) and CNTs-based nanocomposites using molecular dynamics simulations. Length dependence of the thermal conductivity of (5, 5) carbon nanotube at 300 K and 1000 K is simulated. At room temperature the thermal conductivity shows linear length dependence with the tube length less than 40 nm, which indicates the completely ballistic transport. The thermal conductivity increases with the increase of the nanotube length, but the increase rate decreases as the length increases. It shows that the phonon transport transits from ballistic to diffusive. In the simulations, the power exponent of the thermal conductivity of carbon nanotube to the tube length decreases by decaying exponential function as the tube length increases. We also observe a decrease of the low-dimensional effects by the surrounding matters. A carbon-nanotube-atom-fixed and -activated scheme of non-equilibrium molecular dynamics simulations is put forward to extract the thermal conductivity of carbon nanotubes embedded in solid argon. Though a 6.5% volume fraction of CNTs increases the composite thermal conductivity by about twice larger than that of the pure basal material, the thermal conductivity of CNTs embedded in solids is found to be decreased by 1/8–1/5 with reference to that of pure ones. The decrease of the intrinsic thermal conductivity of the solid-embedded CNTs and the thermal interface resistance are demonstrated to be responsible for the results.

scholarly journals Extracting the inner wall from nested double-walled carbon nanotube by platinum nanowire: molecular dynamics simulations

RSC Advances ◽  
2017 ◽  
Vol 7 (63) ◽  
pp. 39480-39489 ◽  
Author(s):  
Dan Xia ◽  
Yongchao Luo ◽  
Qiang Li ◽  
Qingzhong Xue ◽  
Xiaomin Zhang ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Multi Walled Carbon Nanotubes ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

The Pt nanowire with proper diameter is able to extract the inner wall/s in nested double-walled/multi-walled carbon nanotubes. For the multi-walled carbon nanotubes, the Pt nanowire with proper diameter can only peel off the outermost wall.

On the thermodynamics of carbon nanotube single-file water loading: free energy, energy and entropy calculations

2014 ◽  
Vol 16 (11) ◽  
pp. 5119-5128 ◽  
Author(s):  
Jose Antonio Garate ◽  
Tomas Perez-Acle ◽  
Chris Oostenbrink
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Free Energy ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Water Loading ◽  
Single File ◽  
Dynamics Simulations

Single-file water chains confined in carbon nanotubes are studied using molecular dynamics simulations and free energy calculations to characterize the pore loading in terms of energy, entropy and free energy.

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