Multiscale computations for carbon nanotubes based on a hybrid QM/QC (quantum mechanical and quasicontinuum) approach

2010 ◽  
Vol 58 (2) ◽  
pp. 86-102 ◽  
Author(s):  
Jong Youn Park ◽  
Chan-Hyun Park ◽  
Jae Shin Park ◽  
Ki-jeong Kong ◽  
Hyunju Chang ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Quantum Mechanical ◽  
Multiscale Computations

Large Cryogenic Storage of Hydrogen in Carbon Nanotubes at Low Pressures

2001 ◽  
Vol 706 ◽  
Author(s):  
B. K. Pradhan ◽  
A. Harutyunyan ◽  
D. Stojkovic ◽  
P. Zhang ◽  
M. W. Cole ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Zero Point ◽  
Isosteric Heat ◽  
Low Pressure ◽  
Quantum Mechanical ◽  
Strong Adsorption ◽  
Point Motion ◽  
Post Synthesis ◽  
Walled Carbon Nanotubes ◽  
Low Pressures

AbstractWe report (6 wt %) storage of H2 at T=77 K in processed bundles of single-walled carbon nanotubes at P=2 atmospheres. The hydrogen storage isotherms are completely reversible. D2 isotherms confirm this anomalous low-pressure adsorption and further reveal the effects of quantum mechanical zero point motion. We propose that our post-synthesis treatment of the sample not only improves access for hydrogen to the central pores within individual nanotubes, but also may create a roughened tube surface with an enhanced binding energy for hydrogen. Such an enhancement is needed to understand the strong adsorption at low pressure. We obtain an experimental isosteric heat qst=125 ± 5 meV for processed SWNT materials.

Quantum Mechanical Study of Carbon Nanotubes Functionalized with Drug Gemcitabin

2017 ◽  
Vol 14 (12) ◽  
pp. 5743-5747
Author(s):  
E Balali ◽  
H Lari ◽  
S. Zomorodbakhsh Azad ◽  
M Imamverdi ◽  
P Garmehei ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study

scholarly journals Screening effects on field emission from arrays of (5,5) carbon nanotubes: Quantum mechanical simulations

2007 ◽  
Vol 76 (19) ◽  
Author(s):  
Guihua Chen ◽  
Weiliang Wang ◽  
Jie Peng ◽  
Chunshan He ◽  
Shaozhi Deng ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Field Emission ◽  
Quantum Mechanical

Coupled quantum mechanical/molecular mechanical modeling of the fracture of defective carbon nanotubes and graphene sheets

2007 ◽  
Vol 75 (7) ◽  
Author(s):  
Roopam Khare ◽  
Steven L. Mielke ◽  
Jeffrey T. Paci ◽  
Sulin Zhang ◽  
Roberto Ballarini ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Quantum Mechanical ◽  
Graphene Sheets ◽  
Mechanical Modeling ◽  
Molecular Mechanical Modeling

QUANTUM-MECHANICAL STUDIES OF DEFORMATION OF CARBON NANOTUBES

2010 ◽  
Vol 1 (1) ◽  
pp. 1-29
Author(s):  
Yuri G. Yanovsky ◽  
E. A. Nikitina ◽  
S. M. Nikitin ◽  
Yu. N. Karnet
Keyword(s):  
Carbon Nanotubes ◽  
Quantum Mechanical ◽  
Mechanical Studies
Sign in / Sign up

Export Citation Format

Share Document