Received: 04 Sep 2018
Revised: 14 Sep 2018
Accepted: 07 Oct 2018
Published online: 08 Oct 2018

A review of simulation methods in micro/nanoscale heat conduction

Hua Bao,1, * Jie Chen,2, * Xiaokun Gu,3, * and Bingyang Cao 4, *

1 University of Michigan-Shanghai Jiao Tong University Joint Institute, Shanghai Jiao Tong University, Shanghai 200240, China

2 Center for Phononics and Thermal Energy Science, School of Physics Science and Engineering, and Institute for Advanced Study, Tongji University, Shanghai 200092, China

3 Institute of Engineering Thermophysics, School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China

4 Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Engineering Mechanics, Tsinghua University, Beijing 100084, China

* E-mail: (H. Bao); (J. Chen); (X. Gu); (B. Cao)


Significant progress has been made in the past two decades about the micro/nanoscale heat conduction. Many computational methods have been developed to accommodate the needs to investigate new physical phenomena at micro/nanoscale and support the applications like microelectronics and thermoelectric materials. In this review, we first provide an introduction of state-of-the-art computational methods for micro/nanoscale conduction research. Then the physical origin of size effects in thermal transport is presented. The relationship between the different methods and their classification are discussed. In the subsequent sections, four commonly used simulation methods, including first-principles Boltzmann transport equation, molecular dynamics, non-equilibrium Green’s function, and numerical solution of phonon Boltzmann transport equation will be reviewed in details. The hybrid method and coupling scheme for multiscale heat transfer simulation is also briefly discussed. 

Table of Content

This manuscript provides a comprehensive review of commonly used computational method of micro/nanoscale heat conduction.



heat conduction     first-principles      Boltzmann transport equation     molecular dynamics     non-equilibrium Green’s function