. Author manuscript; available in PMC: 2020 May 8.

Published in final edited form as: Chem Rev. 2019 Feb 12;119(9):5954–5997. doi: 10.1021/acs.chemrev.8b00486

Table 4.

Diffusion constants (×10⁻⁵ cm²/s) of O₂ in alkanes and water from simulations in box length L and total length t_run. $D^{P B C}$ is calculated directly, and $D^{\infty}$ with Yeh-Hummer correction¹²⁷ for periodic boundary conditions. Viscosities η from simulation; experimental viscosities for pure alkanes⁹⁹ and water¹²⁸ in parentheses.

	octane			dodecane			hexadecane			water
L (Å)	29.7	59.2	101	30.2	60.4	107	28.3	55.7	103	25.1	54.3	109
# O₂	3	24	118	3	24	111	3	24	140	3	24	192
t_run(ns)	300	100	100	200	200	200	500	300	200	300	100	100
η (cP)^a	0.386 (0.5151)			1.06 (1.378)			2.09 (3.095)			0.334 (0.8904)
$D^{P B C}$	8.09	8.70	8.55	4.80	5.11	5.10	3.22	3.55	3.59	4.84	5.39	5.54
se(%)^b	1.8	1.7	1.3	1.2	0.3	0.3	0.4	0.5	0.4	2.0	1.3	1.3
$D^{\infty}$	8.61	8.97	8.71	4.99	5.21	5.15	3.32	3.60	3.62	5.60	5.74	5.71

Average from all three sizes, except for hexadecane where the smallest was excluded; note that O₂ is included in simulation system.

From standard deviations over five time blocks.