Modified Lennard-Jones Potentials with a Reduced Temperature-Correction Parameter for Calculating Thermodynamic and Transport Properties: Noble Gases and Their Mixtures (He, Ne, Ar, Kr, and Xe)

Table 5

Deviations between experimental and calculated self-diffusion coefficients of pure noble gases.

Compound	Number of points	Average RMSDr in 𝐷 (%)			Δ𝑇 (K)	Reference
		Present study	L-J	Fuller
Prediction results
Helium	17	4.72	2.04	10.6	50–623	[26]
	7	11.0	8.44	13.1	14–296	[56]
Average	24*	6.55	3.90	11.3
Neon	29	3.36	2.25	8.07	50–3273	[26]
	17	6.85	4.93	13.2	77–6000	[56]
	20	4.72	2.78	6.50	295–1219	[121]
	1	4.55	7.77	5.96	293	[122]
Average	67*	4.67	3.17	8.88
Argon	29	2.87	4.70	10.9	50–323	[26]
	12	4.10	3.51	14.2	90–326	[56]
Average	41*	3.23	4.35	11.9
Krypton	29	4.00	13.92	9.70	50–3273	[26]
	18	6.83	16.93	3.69	199–6000	[56]
	1	4.90	8.94	3.30	293	[123]
Average	48*	5.08	14.95	7.31
Xenon	29	6.27	13.9	16.2	50–3273	[26]
	27	6.02	16.9	13.1	194–15000	[56]
	1	1.06	7.40	17.2	293	[123]
Average	57*	6.06	15.2	14.8
Overall	237**	5.03	8.73	10.7

∗Number of data points for each noble gas. ∗∗Total number of data points for all noble gases.