Noura Dawass

4.2. M ETHODS 4 69 Table 4.1: A brief description of the methods used in this work to estimate KBIs in the thermody- namic limit G ∞ using RDFs computed from finite systems. Method Equations Description 1. Scaling of G V with 1/ L (1.25) G ∞ is obtained from extrapolating the linear regime of the scaling to 1/ L → 0. 2. Direct estimation of G 2 (4.1) , (4.2) A plateau in G 2 is identified when plotted as a function of L . To estimate G ∞ , values of G 2 in this plateau are averaged. 3. Scaling of LG V with L (1.25) , (4.7) To find G ∞ , the slope of the linear part of the scaling is computed. Table 4.2: A brief description of the methods used in this work to estimate the surface term in the thermodynamic limit F ∞ using RDFs computed from finite systems. Method Equations Description 1. Direct estimation of F ∞ 2 (4.6) A plateau in F ∞ 2 is identified when plotted as a function of L . To estimate F ∞ , values of F ∞ 2 in this plateau are averaged. 2. Scaling of LF V with 1/ L (4.4) , (4.5) To find F ∞ , the slope of the linear part of the scaling is computed. 3. Scaling of LG V with 1/ L (1.25) , (4.7) To find F ∞ , the intercept of the linear part of the scaling is computed. terms F ∞ in the thermodynamic limit. Table 4.1 provides the relations and de- scription of the methods considered to estimate G ∞ . Similarly, Table 4.2 presents information regarding the methods used to estimate F ∞ . 4.2.1. S IMULATION DETAILS RDFs of LJ and WCA fluids were computed using MD simulations and then used to estimate KBIs and surface effects. The LJ potential is truncated at 2.5 σ while the WCA potential is a LJ potential that is shifted and truncated at 2 1/6 σ . The MD simulations were carried out using an in-house FORTRAN code. Periodic bound- ary conditions were applied in all directions. All RDFs were computed from sim- ulations in the NV T ensemble. The systems were simulated at a dimensionless