. Author manuscript; available in PMC: 2008 Sep 18.

Published in final edited form as: J Chem Theory Comput. 2007;3(6):1927–1946. doi: 10.1021/ct700100a

Table 11.

Self-diffusion coefficients of alcohols, (D_tot), 10⁻⁵ cm²/s

Alcohol^a	D_PBC		D_corr	D_tot		Exp.
	C22	Drude		C22	Drude
MeOH	2.16 (0.16)	2.03 (0.44)	0.56	2.72	2.59	2.4
EtOH	1.08 (0.15)	0.93 (0.13)	0.25	1.33	1.18	1.0
2-PrOH	0.60 (0.13)	0.52 (0.07)	0.12	0.72	0.64	0.6
1-PrOH	0.66 (0.13)	0.66 (0.16)	0.13	0.79	0.79	0.6

Data calculated as in reference: methanol²¹, ⁸⁸–⁹⁰, ethanol, ²², ⁸⁸–⁹¹ iso-propanol,⁸⁹,⁹⁰ n-propanol. ⁸⁹–⁹¹ D_pbc is the direct result obtained from MD simulation involving periodic boundary condition; D_corr is the correction for system-size effect according to eq. 4.