. 2020 Jul 3;124(29):6448–6458. doi: 10.1021/acs.jpcb.0c04842

Table 3. Diffusion Coefficients (10^–5 cm²/s) Calculated from Mean Square Displacement Analysis of the All-Atom Simulations Compared with Experimental Results^a.

	experimental	all-atom w/ partial charges	all-atom w/o partial charges
C₆H₁₂	1.48⁸	1.50 ± 0.02	1.38 ± 0.02
ADOH	0.47⁸	0.63 ± 0.03	0.48 ± 0.01
H₂O	2.30⁴³	3.90 ± 0.01
ADOH		0.35 ± 0.02

First column, experimental results (250 mM); second column, all-atom simulations without partial charges; and third column, all-atom simulations with partial charges. The concentrations are 200 mM for simulations in C₆H₁₂ and 50 mM for H₂O.

Table 3. Diffusion Coefficients (10–5 cm2/s) Calculated from Mean Square Displacement Analysis of the All-Atom Simulations Compared with Experimental Resultsa.

Table 3. Diffusion Coefficients (10^–5 cm²/s) Calculated from Mean Square Displacement Analysis of the All-Atom Simulations Compared with Experimental Results^a.