Title :
The influence of molecular dynamics simulation parameters on the accuracy of carbon nanotubes thermal conductivity calculations
Author :
Platek, Bartosz ; Falat, Tomasz ; Felba, Jan
Author_Institution :
Lab. for Interconnecting & Packaging Electron. Circuits, Wroclaw Univ. of Technol., Wroclaw, Poland
Abstract :
In the current paper the influence of dynamics simulation parameters on thermal conductivity of (10,10) CNT at room temperature in ballistic regime was investigated. The parameter were values of kinetic energy used to enforce the heat flux and the time step of simulation in NVE ensemble. As a criterion to evaluate the results the Pearson´s coefficient and the standard deviation was adopted. To calculate the thermal conductivity the non-equilibrium molecular dynamics technique was implemented in commercially available software for molecular dynamics.
Keywords :
ballistic transport; carbon nanotubes; molecular dynamics method; thermal conductivity; (10,10) CNT; C; Pearson coefficient; ballistic regime; carbon nanotubes thermal conductivity calculations; heat flux; kinetic energy; molecular dynamics simulation parameters; nonequilibrium molecular dynamics technique; temperature 293 K to 298 K; Atomic measurements; Carbon nanotubes; Chemicals; Conductivity measurement; Energy measurement; Kinetic theory;
Conference_Titel :
Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE), 2011 12th International Conference on
Conference_Location :
Linz
Print_ISBN :
978-1-4577-0107-8
DOI :
10.1109/ESIME.2011.5765854
