Noura Dawass

3 60 F INITE -S IZE E FFECTS Table 3.3: Differences (%) between G ∞ f / σ 3 ( G f = G 11 + G 22 − 2 G 12 ) computed using MD simulations of a large system ( L box = 80) and the KBIs from simulations of small simulation boxes, L box = 10, 20, and 40. The MD results are for a binary WCA mixture ( x 1 = 0.75) at T ∗ = 1.8 and ρ ∗ = 0.7 (reduced units). Each column includes differences as a result of implementing a different RDF correction method. For the 1/ N correlation, two MD simulations were used, L box = 10,11, L box = 20,21, and L box = 40,41. Box length( L box ) Without Correction van der Vegt [113] 1/ N correlation [123] Cortes-Huerto method [83] 10 37 1.8 2.4 5.2 20 9.4 0.3 2.5 3.9 40 0.4 0.8 17.4 2.8