Related Experiment Video
Updated: Jun 22, 2026

Characterization of Thermal Transport in One-dimensional Solid Materials
Published on: January 26, 2014
A homogeneous nonequilibrium molecular dynamics method for calculating thermal conductivity with a three-body
Kranthi K Mandadapu1, Reese E Jones, Panayiotis Papadopoulos
1Department of Mechanical Engineering, University of California, Berkeley, California 94720-1740, USA.
Abstract:
In this work, Evans' homogeneous nonequilibrium molecular dynamics method for estimating thermal conductivity is extended to systems employing three-body potentials. This extension is put on a firm theoretical basis and applied to a silicon lattice modeled by the Stillinger-Weber potential. Two new methods are suggested for estimating the thermal conductivity based on a range of values of the fictitious force. Also, kinetic theory is used to estimate the linear range of the fictitious force necessary to bias the heat flow, thereby potentially reducing the number of simulations needed to estimate thermal conductivity.
More Related Videos
Related Concept Videos
Thermodynamic Potentials
Heat Capacities of an Ideal Gas III
Debye–Huckel–Onsager Conductance Equation
Conduction, Convection and Radiation: Problem Solving
In order to solve a problem related to heat transfer, first of all, the situation needs to be examined to determine the type of heat transfer involved. This could...
Thermodynamics: Activity Coefficient
The activity coefficient is a measure of the deviation from ideal behavior. When the ionic strength of the solution is minimal, the activity coefficient of an ionic species is close to unity, making...
Thermal Sigmatropic Reactions: Overview
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred to as...

