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Related Experiment Video

Updated: Oct 29, 2025

Characterization of Thermal Transport in One-dimensional Solid Materials

Characterization of Thermal Transport in One-dimensional Solid Materials

Published on: January 26, 2014

Nuclear quantum effects in thermal conductivity from centroid molecular dynamics.

Benjamin J Sutherland¹, William H D Moore¹, David E Manolopoulos¹

¹Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.

The Journal of Chemical Physics

|July 9, 2021

Summary

The centroid molecular dynamics (CMD) method accurately calculates thermal diffusivity for quantum liquids like para-hydrogen. This approach aligns with experimental thermal conductivity data, including low-temperature quantum effects.

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Area of Science:

Computational physics
Quantum mechanics
Thermodynamics

Background:

Accurate calculation of thermal properties in quantum liquids is challenging.
Previous simulations struggled to capture low-temperature thermal conductivity behavior.

Purpose of the Study:

To validate the centroid molecular dynamics (CMD) method for calculating thermal diffusivity.
To accurately predict thermal conductivity in quantum liquids, including para-hydrogen and helium.

Main Methods:

Utilized centroid molecular dynamics (CMD) for thermal diffusivity calculations.
Employed path integral molecular dynamics for quantum heat capacity.
Calculated thermal diffusivity from density fluctuations and Green-Kubo relations.

Main Results:

CMD method accurately determined thermal diffusivity for para-hydrogen.
Results showed good agreement with experimental thermal conductivity over a wide temperature range.
Successfully predicted the decrease in thermal conductivity at low temperatures due to quantum heat capacity.

Conclusions:

The CMD method is a reliable approach for computing thermal properties of quantum liquids.
The study provides accurate thermal conductivity predictions for para-hydrogen and liquid helium.
This method overcomes limitations of previous simulations in capturing low-temperature quantum effects.