Noura Dawass

6.2. M ETHODS 6 121 (a) (b) (c) Figure 6.1: The values of λ vs. the number of MC cycles of a MEG fractional molecule in NPT MC simulations. To scale the interaction of the fractional molecules, the following scaling potentials are used (a–b–c) (see Eq. (6.1) ): (a) 1–2–6, (b) 1–1–6, and (c) 1–1–48.