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).

THERMAL CNT - Compute thermal conductivity of single-walled carbon nano-tubes via NEMD method / Bergamasco, Luca; Fasano, Matteo; Chiavazzo, Eliodoro; Asinari, Pietro; Cardellini, Annalisa; Morciano, Matteo. - ELETTRONICO. - (2017). [10.4231/d3j678z8j]

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

BERGAMASCO, LUCA;FASANO, MATTEO;CHIAVAZZO, ELIODORO;ASINARI, PIETRO;CARDELLINI, ANNALISA;MORCIANO, MATTEO
2017

Abstract

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).
2017
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11583/2679752
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