scholarly journals Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth and Chirality-Control: Insights from QM/MD Simulations

10.5772/17725 ◽  
2011 ◽  
Author(s):  
Alister J. ◽  
Krs Chandrakumar ◽  
Ying Wang ◽  
Stephan Irle ◽  
Keiji Morokum
Keyword(s):  
Carbon Nanotube ◽  
Md Simulations ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Chirality Control ◽  
Nucleation Growth

scholarly journals The kinetics of chirality assignment in catalytic single-walled carbon nanotube growth and the routes towards selective growth

2018 ◽  
Vol 9 (11) ◽  
pp. 3056-3061 ◽  
Author(s):  
Ziwei Xu ◽  
Lu Qiu ◽  
Feng Ding
Keyword(s):  
Carbon Nanotube ◽  
Kinetic Modelling ◽  
Selective Growth ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Carbon Nanotube Growth ◽  
Chirality Control ◽  
Nanotube Growth ◽  
Kinetics Of

The routes towards carbon nanotube's chirality control during growth was revealed by kinetic modelling.

Hybrid structures of a BN nanoribbon/single-walled carbon nanotube: ab initio study

RSC Advances ◽  
2015 ◽  
Vol 5 (68) ◽  
pp. 55458-55467 ◽  
Author(s):  
Ping Lou
Keyword(s):  
Carbon Nanotube ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Hybrid Structures ◽  
Zigzag Edge ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Spin Polarized

Hybrid structures of a zigzag edge BN nanoribbon/single-walled carbon nanotube, have been studied via standard spin-polarized density functional theory (DFT) calculations as well as ab initio molecular dynamics (MD) simulations.

Importance of oxygen in single-walled carbon nanotube growth: Insights from QM/MD simulations

Carbon ◽  
2017 ◽  
Vol 121 ◽  
pp. 292-300 ◽  
Author(s):  
Ying Wang ◽  
Wei Song ◽  
Menggai Jiao ◽  
Zhijian Wu ◽  
Stephan Irle
Keyword(s):  
Carbon Nanotube ◽  
Md Simulations ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Carbon Nanotube Growth ◽  
Nanotube Growth

Dynamical Behavior of Water Inside a Capped Single-Walled Carbon Nanotube

2008 ◽  
Author(s):  
Jian-Ming Lu ◽  
Chun-Yi Wu ◽  
Cheng-Shiu Hung ◽  
Wen-Tung Chien ◽  
Wang-Long Li ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Md Simulation ◽  
Dynamical Behavior ◽  
Transient State ◽  
Md Simulations ◽  
Simulation Method ◽  
Vibrational Amplitude ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Different Temperatures

Dynamical behavior of water confined inside a capped single-walled carbon nanotube (SWCNT) is investigated at different temperatures via the Molecular Dynamics (MD) Simulation method. Water in a SWCNT behaves in the fashion of random walk and increases amplitudes with temperature. Moreover, the SWCNT’s tip vibrates more significantly as temperature increases. The water molecules embedded nanotubes exhibit less thermal noise amplitude, indicating increases in effective stiffness in the water-nanotube composite. Further, the vibrational amplitude of a water-embedded SWCNT’s tip is more noticeable during the initial transient state at the beginning of our MD simulations, and gradually decays, and reaches a steady state, as MD simulation time increases. The variation of vibrating amplitude of the SWCNT’s tip increases linearly as temperature increases when no water is present inside. The tip vibration exhibits the largest amplitude when temperature is at the boiling point of water. Moreover, the tip vibration increases monotonically as temperature increases, providing information to estimate the effective Young’s modulus of the water-nanotube composite. The diffusion pathways of water inside a SWCNT are also studied in terms of temperature changes.

Electric field triggered release of gas from a quasi-one-dimensional hydrate in the carbon nanotube

Nanoscale ◽  
2020 ◽  
Vol 12 (24) ◽  
pp. 12801-12808
Author(s):  
Jiaxian Li ◽  
Hangjun Lu ◽  
Xiaoyan Zhou
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Electric Field ◽  
Gas Hydrates ◽  
Md Simulations ◽  
Triggered Release ◽  
Nitrogen Gas ◽  
Single Walled Carbon Nanotube ◽  
One Dimensional ◽  
Single Walled Carbon

We systematically investigate the effects of an axial electric field on the formation and decomposition of quasi-one-dimensional nitrogen gas hydrates within a single-walled carbon nanotube (SWNT) by using molecular dynamics (MD) simulations.

scholarly journals Atomic Resolution Single Walled Carbon Nanotube Nucleation Steps on Faceted Catalyst Particle Reveal Potential for Chirality Control

2014 ◽  
Vol 20 (S3) ◽  
pp. 1758-1759
Author(s):  
Pin Ann Lin ◽  
Matthieu Picher ◽  
Jose Leonardo Gomez Ballesteros ◽  
Perla Balbuena ◽  
Renu Sharma
Keyword(s):  
Carbon Nanotube ◽  
Catalyst Particle ◽  
Atomic Resolution ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Chirality Control ◽  
Resolution Single

Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth, and Healing Determined Using QM/MD Methods

2010 ◽  
Vol 43 (10) ◽  
pp. 1375-1385 ◽  
Author(s):  
Alister J. Page ◽  
Yasuhito Ohta ◽  
Stephan Irle ◽  
Keiji Morokuma
Keyword(s):  
Carbon Nanotube ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Nucleation Growth
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