Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics Study
Graphitic carbon nitride (g-C3N4) nanotubes are recently gaining increasing interest due to their extraordinary physicochemical properties. In the following, we report on simulations using a method of nonequilibrium molecular dynamics and focus on the thermal conductivity variation of g-C3N4 nanotub...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2021-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2021/7188175 |
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| author | Hui Guo Chunqing Huo Liang Yang Shiwei Lin |
| author_facet | Hui Guo Chunqing Huo Liang Yang Shiwei Lin |
| author_sort | Hui Guo |
| collection | DOAJ |
| description | Graphitic carbon nitride (g-C3N4) nanotubes are recently gaining increasing interest due to their extraordinary physicochemical properties. In the following, we report on simulations using a method of nonequilibrium molecular dynamics and focus on the thermal conductivity variation of g-C3N4 nanotubes with respect to different temperatures, diameters, and chiral angles. In spite of the variation of diameters and chiral angles, the structure of nanotubes possesses high stability in the temperature range from 200 K to 600 K. Although there is little change of the thermal conductivity per unit arc length for nanotubes with the same diameter at different temperatures, it decreases significantly with increasing diameters at the same temperature. The thermal conductivity at different chiral angles has little to do with how temperature changes. Simulation results show that the vibrational density of states of nanotubes distributed, respectively, at ∼11 THz and ∼32 THz, indicating that heat in nanotubes is mostly carried by phonons with frequencies lower than 10 THz. |
| format | Article |
| id | doaj-art-76982eca8d684474b8f20b514c76e277 |
| institution | Kabale University |
| issn | 1687-8124 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-76982eca8d684474b8f20b514c76e2772025-02-03T07:24:14ZengWileyAdvances in Condensed Matter Physics1687-81242021-01-01202110.1155/2021/7188175Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics StudyHui Guo0Chunqing Huo1Liang Yang2Shiwei Lin3College of ScienceSchool of Materials Science and EngineeringSchool of Materials Science and EngineeringSchool of Materials Science and EngineeringGraphitic carbon nitride (g-C3N4) nanotubes are recently gaining increasing interest due to their extraordinary physicochemical properties. In the following, we report on simulations using a method of nonequilibrium molecular dynamics and focus on the thermal conductivity variation of g-C3N4 nanotubes with respect to different temperatures, diameters, and chiral angles. In spite of the variation of diameters and chiral angles, the structure of nanotubes possesses high stability in the temperature range from 200 K to 600 K. Although there is little change of the thermal conductivity per unit arc length for nanotubes with the same diameter at different temperatures, it decreases significantly with increasing diameters at the same temperature. The thermal conductivity at different chiral angles has little to do with how temperature changes. Simulation results show that the vibrational density of states of nanotubes distributed, respectively, at ∼11 THz and ∼32 THz, indicating that heat in nanotubes is mostly carried by phonons with frequencies lower than 10 THz.http://dx.doi.org/10.1155/2021/7188175 |
| spellingShingle | Hui Guo Chunqing Huo Liang Yang Shiwei Lin Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics Study Advances in Condensed Matter Physics |
| title | Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics Study |
| title_full | Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics Study |
| title_fullStr | Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics Study |
| title_full_unstemmed | Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics Study |
| title_short | Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics Study |
| title_sort | thermal conductivity of graphitic carbon nitride nanotubes a molecular dynamics study |
| url | http://dx.doi.org/10.1155/2021/7188175 |
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