Encapsulated aluminum nanoparticles into carbon nanotubes for combustion: A molecular dynamics study

2021 ◽  
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Siyu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Metal Nanoparticles ◽  
Self Assembly ◽  
The Self ◽  
Aluminum Nanoparticles ◽  
The Stability ◽  
Encapsulated Nanoparticles

Metal nanoparticles are easily deactivated by migration-aggregation in combustion. Encapsulated nanoparticles are one of the strategies for coping with the stability challenges of metal nanoparticles. The self-assembly details of aluminum...

Coarse-grained simulation of the self-assembly of lipid vesicles concomitantly with novel block copolymers with multiple tails

Soft Matter ◽  
2021 ◽  
Author(s):  
Alexander Kantardjiev
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Self Assembly ◽  
Lipid Vesicles ◽  
The Self ◽  
Coarse Grained ◽  
Copolymer Concentration ◽  
Copolymer Structure ◽  
Coarse Grained Molecular Dynamics

We carried out a series of coarse-grained molecular dynamics liposome-copolymer simulations with varying extent of copolymer concentration in an attempt to understand the effect of copolymer structure and concentration on vesicle self-assembly and stability.

scholarly journals Variation of Interaction Zone Size For The Target Design of 2D Supramolecular Networks

2021 ◽  
Author(s):  
Łukasz Piotr Baran ◽  
Wojciech Rżysko ◽  
Dariusz Tarasewicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Zone Size ◽  
Interaction Zone ◽  
Supramolecular Networks ◽  
Dynamics Simulations ◽  
Target Design

In this study we have performed extensive coarse-grained molecular dynamics simulations of the self-assembly of tetra-substituted molecules. We have found that such molecules are able to form a variety of...

Self-assembly of carbon nanotubes in polymer melts: simulation of structural and electrical behaviour by hybrid particle-field molecular dynamics

Nanoscale ◽  
2016 ◽  
Vol 8 (34) ◽  
pp. 15538-15552 ◽  
Author(s):  
Ying Zhao ◽  
Maksym Byshkin ◽  
Yue Cong ◽  
Toshihiro Kawakatsu ◽  
Liberata Guadagno ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Self Assembly ◽  
Polymer Melts ◽  
Electrical Behaviour ◽  
Particle Field ◽  
Hybrid Particle

The Investigation of the Self-Assembly of Crossed Multi-Shell Gold Nanowires

2007 ◽  
Vol 121-123 ◽  
pp. 401-406
Author(s):  
Jenn Sen Lin ◽  
Shin Pon Ju ◽  
M.H. Weng ◽  
Wen Jay Lee
Keyword(s):  
Molecular Dynamics ◽  
Circuit Design ◽  
Self Assembly ◽  
Helical Structure ◽  
The Self ◽  
Gold Nanowires ◽  
Motion Trajectory ◽  
Angular Correlation Function ◽  
Fcc Structure ◽  
Atom Motion

In this study, the molecular dynamics is employed to simulate the selfassembly of crossed gold nanowires at various temperatures. The nanowires with a multi-shell helical (HMS) structure are different from those of the bulk FCC structure. This work compares the morphology of crossed HMS nanowires with 7-1 structure after self-assembly and investigates the atom motion trajectory on the joint. The structure transform are observed from helical structure to FCC structure by angular correlation function (ACF). The results can be suggested for a nano-scale circuit design.

EFFECT OF CHIRALITY ON THE STABILITY OF CARBON NANOTUBES: MOLECULAR-DYNAMICS SIMULATIONS

2001 ◽  
Vol 12 (06) ◽  
pp. 865-870 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
OSMAN BARIŞ MALCIOĞLU
Keyword(s):  
Heat Treatment ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Potential Energy Function ◽  
Single Wall Carbon Nanotubes ◽  
Many Body ◽  
Chiral Structure ◽  
The Stability ◽  
Dynamics Simulations ◽  
Body Potential

The effect of chirality on the structural stability of single-wall carbon nanotubes have been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that carbon nanotube in chiral structure is more stable under heat treatment relative to zigzag and armchair models. The diameter of the tubes is slightly enlarged under heat treatment.

scholarly journals Probing the self-assembly dynamics and internal structure of amphiphilic hyaluronic acid conjugates by fluorescence spectroscopy and molecular dynamics simulations

Soft Matter ◽  
2018 ◽  
Vol 14 (23) ◽  
pp. 4762-4771 ◽  
Author(s):  
Denis Svechkarev ◽  
Alexander Kyrychenko ◽  
William M. Payne ◽  
Aaron M. Mohs
Keyword(s):  
Molecular Dynamics ◽  
Hyaluronic Acid ◽  
Fluorescence Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Internal Structure ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulations

Side substituents on the hyaluronic acid backbone determine the morphology and hydration of the HA-derived nanoparticles hydrophobic domains.

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