Noura Dawass

3 54 F INITE -S IZE E FFECTS (a) (b) Figure 3.4: KBIs for subvolumes fromMD simulations of a binary WCAmixture. The system condi- tions for all system sizes are: x 1 = 0.75, T ∗ = 1.8, and ρ ∗ = 0.7. G V 22 / σ 3 is obtained from integrating g 22 ( r ) (Eq. (1.25) ) at each subvolume size, R . The KBIs are computed for simulation boxes with L box = 10, 20, and 40. In (a), the RDF is not corrected while in (b) the van der Vegt correction is ap- plied and g vdV 22 is used (Eq. (3.3) ). In (b), the range used for extrapolation for the case of L box = 40 is shown as well as the extrapolation line from which G ∞ 22 / σ 3 is obtained.