On the Wrapping of Polyglycolide, Poly(Ethylene Oxide), and Polyketone Polymer Chains Around Single-Walled Carbon Nanotubes Using Molecular Dynamics Simulations
Document title: On the Wrapping of Polyglycolide, Poly(Ethylene Oxide), and Polyketone Polymer Chains Around Single-Walled Carbon Nanotubes Using Molecular Dynamics Simulations
Journal: Brazilian journal of physics
Database: PERIÓDICA
System number: 000385141
ISSN: 0103-9733
Authors: 1
1
2
Institutions: 1Amirkabir University of Technology, Mechanical Engineering Department, Teherán. Irán
2University of Guilan, Mechanical Engineering Department, Rasht. Irán
Year:
Season: Feb
Volumen: 45
Number: 1
Pages: 10-15
Country: Brasil
Language: Inglés
Document type: Artículo
Approach: Experimental, aplicado
English abstract By using molecular dynamics simulations, the interaction between a single-walled carbon nanotube and three different polymers has been studied in this work. The effects of various parameters such as the nanotube geometry and temperature on the interaction energy and radius of gyration of polymers have been explored. By studying the snapshots of polymers along the singlewalled carbon nanotube, it has been shown that 50 ps can be considered as a suitable time after which the shape of polymer chains around the nanotube remains almost unchanged. It is revealed that the effect of temperature on the interaction energy and radius of gyration of polymers in the range of 250 to 500 K is not significant Also, it is shown that the interaction energy depends on the nanotube diameter
Disciplines: Física y astronomía,
Química
Keyword: Física de materia condensada,
Química de polímeros,
Polímeros,
Nanocompuestos,
Nanotubos de carbono,
Envoltura,
Dinámica molecular,
Modelos de simulación
Keyword: Physics and astronomy,
Chemistry,
Condensed matter physics,
Polymer chemistry,
Polymers,
Nanocomposites,
Carbon nanotubes,
Wrapping,
Molecular dynamics,
Simulation models
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