Terahertz response in single-walled carbon nanotube transistor: a real-time quantum dynamics simulation

2009 ◽  
Vol 20 (50) ◽  
pp. 505401 ◽  
Author(s):  
R F Lu ◽  
Y P Lu ◽  
S Y Lee ◽  
K L Han ◽  
W Q Deng
Keyword(s):  
Carbon Nanotube ◽  
Real Time ◽  
Quantum Dynamics ◽  
Dynamics Simulation ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Time Quantum

Molecular-dynamics simulation of polyimide matrix pre-crystallization near the surface of a single-walled carbon nanotube

RSC Advances ◽  
2014 ◽  
Vol 4 (2) ◽  
pp. 830-844 ◽  
Author(s):  
Sergey V. Larin ◽  
Stanislav G. Falkovich ◽  
Victor M. Nazarychev ◽  
Andrey A. Gurtovenko ◽  
Alexey V. Lyulin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Polyimide Matrix

THE EFFECT OF DIFFERENT SOLVENTS AND TEMPERATURES ON STABILITY OF SINGLE-WALLED CARBON NANOTUBE: A QM/MD STUDY

2010 ◽  
Vol 09 (05) ◽  
pp. 517-529 ◽  
Author(s):  
M. MONAJJEMI ◽  
M. KHALEGHIAN ◽  
N. TADAYONPOUR ◽  
F. MOLLAAMIN
Keyword(s):  
Carbon Nanotube ◽  
Structural Properties ◽  
Force Fields ◽  
Dynamics Simulation ◽  
Geometrical Parameters ◽  
Single Walled Carbon Nanotube ◽  
Reaction Field ◽  
Single Walled Carbon ◽  
Hartree Fock ◽  
The Difference

In the present work, we have investigated solvent effects on the relative energies and dipole moment values and studied the structural properties of water, methanol, and ethanol surrounding single-walled carbon nanotube (SWCNT) and mixtures of them as well, using Molecular Dynamics simulation. Because some of the physicochemical parameters are related to structural properties of SWCNT, we used different force fields to determine energy and other types of geometrical parameters, on the particular SWCNT. Because of the differences among force fields, the energy of a molecule calculated using two different force fields will not be the same. In this study, the difference in the force fields is illustrated by comparing the calculated energies by using force fields such as MM+, AMBER, and BIO+. The Quantum Mechanics (QM) calculations were carried out with the GAUSSIAN 98 program based on HF/3-21G level. In this study, we have compared gas phase and solvent calculations that considered solvents such as water, methanol, ethanol, and mixtures of them. So, in this work, we investigated polar solvents effects on SWCNT within the Onsager self-consistent reaction field (SCRF) model using a Hartree–Fock method and the temperature effect on the stability of SWCNT in various solvents.

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