Noura Dawass

4 90 S URFACE E FFECTS 4.4. C ONCLUSIONS In this work, KBIs and surface effects in the thermodynamic limit were computed for systems of LJ and WCA fluids. RDFs of the LJ and WCA systems of different sizes were computed usingMD simulations. Different methods were used to esti- mate KBIs G ∞ from RDFs of finite systems: scaling of G V with 1/ L , direct estima- tion integrals G 2 , and the scaling of LG V with L . The three methods were found to provide reliable estimates of G ∞ . Differences between the three methods mainly arise from the size of the system required to obtain an accurate estimation. The scaling of LG V with L was found to require smaller systems when compared to other methods. The scaling of LG V was found the easiest to implement for esti- mating KBIs and it provides a suitable estimate of surface effects. Estimating the surface term in the thermodynamic limit F ∞ is possible from: the finite integral F ∞ 2 , the scaling of LF V with L , as well as the scaling of LG V with L . For all meth- ods, the surface term F ∞ was found to decrease with increasing system size. The magnitude of the values of F ∞ / σ were found to be the same as the magnitude of the KBIs G ∞ . Both quantities were found to change in the same manner with the density of the system. KBIs and surface terms were computed for LJ and WCA fluids at different densities. The differences between KBIs of the two systems, LJ and WCA, vanish for high densities as the structure is dominated by repulsive interactions at high density.