ArticleNanomaterials (Basel, Switzerland)2026
Recovering Pressure-Independent Dilute-Gas Thermal Conductivity from Molecular Dynamics: Green-Kubo Sampling Sensitivity and NEMD Finite-Size Effects.
Article in Nanomaterials (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Gas thermal conductivity is important in many engineering systems, but reliable data are not available for every gas, mixture, temperature, and pressure. Molecular dynamics can help fill this gap by predicting transport directly from molecular motion. However, gas simulations face time- and length-scale limitations that are different from those commonly encountered in liquids and solids. These limitations are not always recognized, and standard molecular dynamics tools are often used without checking whether their settings are suitable for dilute gases. This study uses the pressure-independent thermal conductivity of dilute argon as a benchmark for evaluating equilibrium and nonequilibrium molecular dynamics methods. At fixed temperature, changing pressure changes the mean free path and collision time even though the bulk thermal conductivity remains constant. Green-Kubo calculations at 300 K and 1 atm produced values from 0.009 to 0.022 W m
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