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Molecular dynamics simulation of thermal excitation-induced dispersion of carbon nanotubes
- Source :
- Chemical Physics Letters. 722:104-109
- Publication Year :
- 2019
- Publisher :
- Elsevier BV, 2019.
-
Abstract
- The dispersion of carbon nanotubes (CNTs) in water under thermal excitation has been investigated by molecular dynamics (MD) simulations. The pressure and temperature distribution of the combination of CNTs and water indicate that water molecules have increased kinetic energy under thermal excitation. The absolute value of the potential of mean force (PMF) and the mean square displacement (MSD) of CNTs significantly increase with the increase of temperature in the thermal excitation region. It can be concluded that CNTs have a higher tendency of separation at higher temperatures with the assistant of water.
- Subjects :
- Materials science
Physics::Medical Physics
General Physics and Astronomy
02 engineering and technology
Carbon nanotube
010402 general chemistry
021001 nanoscience & nanotechnology
Kinetic energy
01 natural sciences
0104 chemical sciences
law.invention
Mean squared displacement
Condensed Matter::Materials Science
Molecular dynamics
law
Chemical physics
Thermal
Physical and Theoretical Chemistry
Potential of mean force
0210 nano-technology
Dispersion (chemistry)
Excitation
Subjects
Details
- ISSN :
- 00092614
- Volume :
- 722
- Database :
- OpenAIRE
- Journal :
- Chemical Physics Letters
- Accession number :
- edsair.doi...........a2c913ccc01e0fe088e17dad5d7b2e51