Note: local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulations

Area of Science:

• Thermodynamics and Statistical Mechanics
• Computational Physics
• Fluid Dynamics

Background:

• Understanding heat transport is crucial for molecular fluids.
• Traditional methods for calculating thermal conductivity can be computationally intensive.
• The local equilibrium hypothesis is a key concept in transport phenomena.

Purpose of the Study:

• To investigate heat transport in molecular fluids using non-equilibrium molecular dynamics (NEMD).
• To validate NEMD results against equilibrium Green-Kubo methods.
• To demonstrate a novel approach for efficiently determining thermal conductivity.

Main Methods:

• Performing non-equilibrium molecular dynamics simulations.
• Calculating local thermal conductivities from NEMD data.
• Comparing NEMD results with equilibrium Green-Kubo computations.

Main Results:

• Local thermal conductivities from NEMD simulations closely match Green-Kubo results.
• The findings support the validity of the local equilibrium hypothesis for transport properties.
• A single NEMD simulation can quantify thermal conductivity over a broad range of thermodynamic states.

Conclusions:

• NEMD simulations are a reliable tool for studying heat transport in molecular fluids.
• The local equilibrium hypothesis holds for the studied systems.
• This new method offers a more efficient way to determine thermal conductivity for molecular fluids.