scholarly journals Динамика локализованной кольцевой нелинейной волны в углеродной нанотрубке

2021 ◽  
Vol 47 (19) ◽  
pp. 15
Author(s):  
О.Е. Глухова ◽  
А.П. Четвериков ◽  
В.В. Шунаев
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Acoustic Wave ◽  
Wave Velocity ◽  
Initial Velocity ◽  
Dynamics Modeling ◽  
Longitudinal Waves ◽  
Calculated Dependence ◽  
Molecular Dynamics Modeling

The propagation of nonlinear localized soliton-like super-acoustic longitudinal waves in a carbon nanotube was explored by the molecular dynamics modeling. Ring waves were excited by pulsed action on all the atoms of the edge zigzag layer and they got an initial velocity along the axis of the nanotube. It was shown that the velocity of a localized (soliton-like) ring super-acoustic wave increased with an increase in the initial velocity of the edge atoms. The calculated dependence of the propagating wave velocity on the initial velocity of the edge atoms was given.

Molecular Dynamics Modeling of the Encapsulation and De-encapsulation of the Carmustine Anticancer Drug in the Inner Volume of a Carbon Nanotube

2017 ◽  
Vol 121 (34) ◽  
pp. 18922-18934 ◽  
Author(s):  
Pawel Wolski ◽  
Jolanta Narkiewicz-Michalek ◽  
Monika Panczyk ◽  
Giorgia Pastorin ◽  
Tomasz Panczyk
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Anticancer Drug ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling

Molecular dynamics modeling and simulation of water desalination through a double-walled carbon nanotube with moiré pattern

2022 ◽  
pp. 1-9
Author(s):  
Xuan Hu ◽  
Shaofan Li
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Water Permeability ◽  
Water Desalination ◽  
Dynamics Modeling ◽  
Promising Alternative ◽  
Single Walled Carbon Nanotube ◽  
Moire Pattern ◽  
Moiré Pattern ◽  
Molecular Dynamics Modeling

Freshwater scarcity has emerged as a major challenge of our time. Under this context, the importance of an efficient and energy-saving water desalination method is highlighted. In recent years, carbon nanotube (CNT) membrane characterizing with high permeability has attracted much attention in research, and it is regarded as a promising alternative to the conventional reverse osmosis technology. This work aims at numerically investigating the water desalination ability of a novel type of CNT membrane structure, namely the double-walled carbon nanotube (DWCNT) with Moiré pattern. After establishing the physical CNT models and running the molecular dynamics (MD) simulation of the water desalination system, it is found that both the single-walled carbon nanotube (SWCNT) and DWCNT can desalinate the seawater successfully while the water permeability of DWCNT is at least 18.9% higher than that of SWCNT within the same time. As far as the Moiŕe pattern adopted in this study is concerned, the water permeability of DWCNT without Moiŕe pattern is 18.6% higher than that with Moiré pattern.

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