On the Wrapping of Polyglycolide, Poly(Ethylene Oxide), and Polyketone Polymer Chains Around Single-Walled Carbon Nanotubes Using Molecular Dynamics Simulations
Título del documento: On the Wrapping of Polyglycolide, Poly(Ethylene Oxide), and Polyketone Polymer Chains Around Single-Walled Carbon Nanotubes Using Molecular Dynamics Simulations
Revista: Brazilian journal of physics
Base de datos: PERIÓDICA
Número de sistema: 000385141
ISSN: 0103-9733
Autores: 1
1
2
Instituciones: 1Amirkabir University of Technology, Mechanical Engineering Department, Teherán. Irán
2University of Guilan, Mechanical Engineering Department, Rasht. Irán
Año:
Periodo: Feb
Volumen: 45
Número: 1
Paginación: 10-15
País: Brasil
Idioma: Inglés
Tipo de documento: Artículo
Enfoque: Experimental, aplicado
Resumen en inglés 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
Disciplinas: Física y astronomía,
Química
Palabras clave: 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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