Compute thermal conductivity of single-walled carbon nano-tubes via NEMD method

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Version 1.21 - published on 07 May 2020

doi:10.21981/0C7W-SE72 cite this

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This software computes thermal conductivities of single-wall carbon nano-tubes (SW-CNT) via NEMD (non-equilibrium molecular dynamics) method. Two versions of the same program are available: a tool version for fast set-up and simulations and a step-by-step tutorial for students. The procedure used to compute the conductivity is outlined in the tutorial version of the program; more details can be found in E. Chiavazzo, P. Asinari, "Enhancing surface heat transfer by carbon nanofins: towards an alternative to nanofluids?" Nanoscale Research Letters 6 (2011) 249. The numerical solution is obtained using the GROningen MAchine for Chemical Simulations (GROMACS). In this program, we use harmonic potential for the phononic thermal transfer (OPLS-AA force field). 

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Researchers should cite this work as follows:

  • Luca Bergamasco, Matteo Fasano, Eliodoro Chiavazzo, Pietro Asinari, Annalisa Cardellini, Matteo Morciano (2020), "THERMAL CNT," (DOI: 10.21981/0C7W-SE72).

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