MONTE-CARLO SIMULATION ON THE HYDRATION OF VITAMIN-C MOLECULE

Monte Carlo simulations have been performed on the pure liquid water and the dilute aqueous solution of Vitamin C molecule at 298 K, 273 K and 253 K. The simulations were carried out by using optimized intermolecular potential function and TIP4P water model. In each case, the following properties are calculated, such as distribution of several water ring structures and free energy of the solution. The results show that the free energy of water around Vitamin C molecule is lower than pure water at same temperature and shift to lower value as the temperature decrease. And also, the hydrogen bond linkage of water molecules show several kind of cyclic form. The concentration of six membered ring is more dominant than other cyclic form and increased as the temperature decreases from 298 K to 253 K, respectively. In the solution of Vitamin C, the concentration of six membered ring is more increased than pure liquid water at same temperature.