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. 2023 Jul 17;127(29):14425–14438. doi: 10.1021/acs.jpcc.3c02264

Table 3. Mean-Free Path of Gas Molecules (nm) from MD Simulations (λMD) with σcol = σgas and Kinetic Theory (λKT)a.

  300 K
330 K
gas λKT λMD λKT λMD
H2 8.45 10.47 9.13 12.02
He 10.40 10.91 11.65 11.89
Ar 6.23 6.01 6.87 6.31
CH4 4.98 4.76 6.09 5.93
CO2 3.01 3.04 4.59 5.20
a

σcol is the collision diameter and σgas is the diameter of the gas molecule that is the Lennard–Jones collision diameter (σ).