Noura Dawass

5.3. R ESULTS AND DISCUSSION 5 107 Figure 5.4: Thermodynamic factors Γ (Eq. (1.14) ) of mixtures of urea–ChCl as a function of the mole fraction of urea at T = 343.15 K and P = 1 atm. Details of the MD simulations are provided in section 5.2.4 and Table 5.1. To compute Γ , KBIs were estimated using: individual KBIs G αβ , the term G f (in the last two methods, the Ganguly and van der Vegt [167] was applied), and the method of Cortes-Huerto [83] . Figure 5.5: Partial molar volumes of mixtures of urea–ChCl as a function of the mole fraction of urea at T = 343.15 K and P = 1 atm. Details of the MD simulations are provided in section 5.2.4 and Table 5.1.