Enhancing the Thermal Conductivity of Amorphous Carbon with Nanowires and Nanotubes
The thermal conductivity of nanostructures can be obtained using atomistic classical Molecular Dynamics (MD) simulations, particularly for semiconductors where there is no significant contribution from electrons to thermal conduction. In this work, we obtain and analyze the thermal conductivity of a...
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MDPI AG
2022-08-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/16/2835 |
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| author | Geraudys Mora-Barzaga Felipe J. Valencia Matías I. Carrasco Rafael I. González Martín G. Parlanti Enrique N. Miranda Eduardo M. Bringa |
| author_facet | Geraudys Mora-Barzaga Felipe J. Valencia Matías I. Carrasco Rafael I. González Martín G. Parlanti Enrique N. Miranda Eduardo M. Bringa |
| author_sort | Geraudys Mora-Barzaga |
| collection | DOAJ |
| description | The thermal conductivity of nanostructures can be obtained using atomistic classical Molecular Dynamics (MD) simulations, particularly for semiconductors where there is no significant contribution from electrons to thermal conduction. In this work, we obtain and analyze the thermal conductivity of amorphous carbon (aC) nanowires (NW) with a 2 nm radius and aC nanotubes (NT) with 0.5, 1 and 1.3 nm internal radii and a 2 nm external radius. The behavior of thermal conductivity with internal radii, temperature and density (related to different levels of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>s</mi><msup><mi>p</mi><mn>3</mn></msup></mrow></semantics></math></inline-formula> hybridization), is compared with experimental results from the literature. Reasonable agreement is found between our modeling results and the experiments for aC films. In addition, in our simulations, the bulk conductivity is lower than the NW conductivity, which in turn is lower than the NT conductivity. NTs thermal conductivity can be tailored as a function of the wall thickness, which surprisingly increases when the wall thickness decreases. While the vibrational density of states (VDOS) is similar for bulk, NW and NT, the elastic modulus is sensitive to the geometrical parameters, which can explain the enhanced thermal conductivity observed for the simulated nanostructures. |
| first_indexed | 2024-03-09T09:50:49Z |
| format | Article |
| id | doaj.art-49129130bdff414ab3689f0e27a821ec |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T09:50:49Z |
| publishDate | 2022-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-49129130bdff414ab3689f0e27a821ec2023-12-02T00:06:19ZengMDPI AGNanomaterials2079-49912022-08-011216283510.3390/nano12162835Enhancing the Thermal Conductivity of Amorphous Carbon with Nanowires and NanotubesGeraudys Mora-Barzaga0Felipe J. Valencia1Matías I. Carrasco2Rafael I. González3Martín G. Parlanti4Enrique N. Miranda5Eduardo M. Bringa6Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mendoza 5500, ArgentinaDepartamento de Computación e Industrias, Facultad de Ciencias de la Ingeniería, Universidad Católica del Maule, Talca 3480112, ChileEscuela de Ingeniería Industrial, Facultad de Ciencias, Universidad Mayor, Santiago 8580745, ChileCentro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA), Avda. Ecuador 3493, Santiago 9170124, ChileFacultad de Ciencias Exactas y Naturales, Universidad Nacional de Cuyo, Mendoza 5500, ArgentinaConsejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mendoza 5500, ArgentinaConsejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mendoza 5500, ArgentinaThe thermal conductivity of nanostructures can be obtained using atomistic classical Molecular Dynamics (MD) simulations, particularly for semiconductors where there is no significant contribution from electrons to thermal conduction. In this work, we obtain and analyze the thermal conductivity of amorphous carbon (aC) nanowires (NW) with a 2 nm radius and aC nanotubes (NT) with 0.5, 1 and 1.3 nm internal radii and a 2 nm external radius. The behavior of thermal conductivity with internal radii, temperature and density (related to different levels of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>s</mi><msup><mi>p</mi><mn>3</mn></msup></mrow></semantics></math></inline-formula> hybridization), is compared with experimental results from the literature. Reasonable agreement is found between our modeling results and the experiments for aC films. In addition, in our simulations, the bulk conductivity is lower than the NW conductivity, which in turn is lower than the NT conductivity. NTs thermal conductivity can be tailored as a function of the wall thickness, which surprisingly increases when the wall thickness decreases. While the vibrational density of states (VDOS) is similar for bulk, NW and NT, the elastic modulus is sensitive to the geometrical parameters, which can explain the enhanced thermal conductivity observed for the simulated nanostructures.https://www.mdpi.com/2079-4991/12/16/2835amorphous carbonthermal conductivitymolecular dynamicsnanowiresnanotubes |
| spellingShingle | Geraudys Mora-Barzaga Felipe J. Valencia Matías I. Carrasco Rafael I. González Martín G. Parlanti Enrique N. Miranda Eduardo M. Bringa Enhancing the Thermal Conductivity of Amorphous Carbon with Nanowires and Nanotubes Nanomaterials amorphous carbon thermal conductivity molecular dynamics nanowires nanotubes |
| title | Enhancing the Thermal Conductivity of Amorphous Carbon with Nanowires and Nanotubes |
| title_full | Enhancing the Thermal Conductivity of Amorphous Carbon with Nanowires and Nanotubes |
| title_fullStr | Enhancing the Thermal Conductivity of Amorphous Carbon with Nanowires and Nanotubes |
| title_full_unstemmed | Enhancing the Thermal Conductivity of Amorphous Carbon with Nanowires and Nanotubes |
| title_short | Enhancing the Thermal Conductivity of Amorphous Carbon with Nanowires and Nanotubes |
| title_sort | enhancing the thermal conductivity of amorphous carbon with nanowires and nanotubes |
| topic | amorphous carbon thermal conductivity molecular dynamics nanowires nanotubes |
| url | https://www.mdpi.com/2079-4991/12/16/2835 |
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