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A temperature-calibrated continuum model for vibrational analysis of the fullerene family using molecular dynamics simulations

Nejat Pishkenari, H ; Sharif University of Technology | 2020

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  1. Type of Document: Article
  2. DOI: 10.1016/j.apm.2019.11.049
  3. Publisher: Elsevier Inc , 2020
  4. Abstract:
  5. In the present study, a model was proposed to determine the elastic properties of the family of fullerenes at different temperatures (between 300 and 2000 K) using a combination of molecular dynamics simulation and continuum shell theory. The fullerenes molecules examined here are eight spherical fullerenes, including C60, C80, C180, C240, C260, C320, C500, and C720. First, the breathing mode frequency and the radius of gyration of the molecules were obtained at different temperatures by molecular dynamics simulations using AIREBO potential. Then, these data were used in a continuum model to obtain the elastic coefficients of these closed clusters of carbon in terms of temperature changes. As another result of this paper is finding a nearly linear relationship between the changes in radius and breathing mode frequency of molecules versus temperature variations. Validation of the results was accomplished by comparing the results with the available laboratory as well as quantum mechanics results. © 2019 Elsevier Inc
  6. Keywords:
  7. AIREBO potential ; Breathing mode frequency ; Continuum shell model ; Fullerene ; Molecular dynamics simulation ; Continuum mechanics ; Fullerenes ; Molecules ; Quantum theory ; Breathing modes ; Continuum shell model ; Linear relationships ; Molecular dynamics simulations ; Spherical fullerenes ; Temperature variation ; Vibrational analysis ; Molecular dynamics
  8. Source: Applied Mathematical Modelling ; Volume 80 , April , 2020 , Pages 115-125
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0307904X19307322