Noura Dawass

3.4. R ESULTS AND DISCUSSION 3 59 Table 3.2: Differences (%) between G ∞ αβ / σ 3 computed using MD simulations of a large system ( L box / σ = 80) and 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] (a) G ∞ 11 / σ 3 10 5.6 0.3 0.29 3.7 20 1.2 0.2 0.9 3.3 40 0.01 0.2 1.8 2.2 (b) G ∞ 12 / σ 3 10 31 3 4 4 20 7 0.1 0.3 3 40 0.2 0.7 17 2 (c) G ∞ 22 / σ 3 10 29 0.9 2 4 20 8 0.6 3 3 40 0.4 0.6 13 2