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. Author manuscript; available in PMC: 2012 Dec 1.
Published in final edited form as: J Comput Chem. 2011 Sep 22;32(16):3505–3519. doi: 10.1002/jcc.21939

Figure 7.

Figure 7

Figure 7

Figure 7

Figure 7

Figure 7

Figure 7

Figure 7

Figure 7

Calculations of diffusion coefficients for organic solutes in solutions using the strategy of averaging MSD of multiple independent MD runs. Left panel: MSD ~ simulation time plots for 20 MD runs; right panel: correlation between mean MSD ~ simulation time. (a) water in acetone, (b) aniline in benzene, (c) CHCl3 in CCl4, (d) benzene in cyclohexane, (e) pyridine in ethanol, (f) cyclohexane in water, (g) diethylamine in water, and (h) phenol in water