993
Views
38
CrossRef citations to date
0
Altmetric
Original Articles

Molecular Dynamics Calculations of the Thermal Conductivity of Molecular Liquids, Polymers, and Carbon Nanotubes

&
Pages 42-80 | Received 04 Jan 2010, Accepted 09 Sep 2010, Published online: 07 Dec 2011
 

Abstract

This review paper discusses known methods and their prediction accuracy for the thermal conductivity calculation as well as their application to molecular liquids, polymers, and carbon nanotubes. Particular attention has been paid to the influence of simulation parameters, size-effects, and force field on the thermal conductivity calculated. The simulation parameters, such as the use of thermostat, exchange period in the algorithm, and atomic vs. molecular exchange, have the lowest impact on the calculated value. Variation of simulation parameters in reasonable ranges results in the mutual deviations of thermal conductivities within the respective error bars only. Size effects can be avoided, but should be considered for each particular system. For molecular liquids as well as for polymers, a simulation box of several nanometers length seems to be reasonable, whereas, for carbon nanotubes even several hundred nanometers are not enough due to the divergence of the thermal conductivity with the tube length. The choice of the force field appears to be most decisive for the calculated thermal conductivity. Correctly tuned united-atom models together with bond constraints lead to significant improvements in the prediction accuracy.

ACKNOWLEDGMENT

Financial support of this work by the Priority Program 1155 “Molecular Simulation in Chemical Engineering” of the Deutsche Forschungsgemeinschaft is gratefully acknowledged.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.