Peapod_Carbon-2020.pdf (2.18 MB)
Thermal conductivity reduction in carbon nanotube by fullerene encapsulation: A molecular dynamics study
journal contributionposted on 2020-02-24, 11:13 authored by Haikuan Dong, Zheyong Fan, Ping Qian, Tapio Ala-NissilaTapio Ala-Nissila, Yanjing Su
Single-walled carbon nanotubes (SWCNTs) in their pristine form have high thermal conductivity whose further improvement has attracted a lot of interest. Some theoretical studies have suggested that the thermal conductivity of a (10,10) SWCNT is dramatically enhanced by C60 fullerene encapsulation. However, recent experiments on SWCNT bundles show that fullerene encapsulation leads to a reduction rather than an increase in thermal conductivity. Here, we employ three different molecular dynamics methods to study the influence of C60 encapsulation on heat transport in a (10,10) SWCNT. All the three methods consistently predict a reduction of the thermal conductivity of (10,10) SWCNT upon C60 encapsulation by 20% - 30%, in agreement with experimental results on bundles of SWCNTs. We demonstrate that there is a simulation artifact in the Green-Kubo method which gives anomalously large thermal conductivity from artificial convection. Our results show that the C60 molecules conduct little heat compared to the outer SWCNT and reduce the phonon mean free paths of the SWCNT by inducing extra phonon scattering. We also find that the thermal conductivity of a (10,10) SWCNT monotonically decreases with increasing filling ratio of C60 molecules.
National Key Research and Development Program of China under Grant Nos. 2016YFB0700500 and 2018YFB0704300
National Natural Science Foundation of China under Grant No. 11974059
Natural Science Foundation of Liaoning Province under Grant No. 20180550102
Science Foundation from Education Department of Liaoning Province under Grant No. LQ2019010
Academy of Finland through its QTF Centre of Excellence Programme under project number 284621
- Mathematical Sciences
Pages800 - 808
- AM (Accepted Manuscript)
Rights holder© Elsevier Ltd
Publisher statementThis paper was accepted for publication in the journal Carbon and the definitive published version is available at https://doi.org/10.1016/j.carbon.2020.01.114.