فرخنده مظفری

Due to the importance of the confined fluids and their abundant applications, this thesis examines the molecular dynamic simulation of confined fluid mixture of water and ethanol in different mole fractions; in between the graphene layers and comparing them to the bulk fluid has been investigated. All systems were simulated under the same conditions, then be run and compared. Systems with 3000 and 500 molecules were prepared for examination of the effect of restriction on the studied fluids, and properties such as transverse density profile, penetration phenomenon, and the numbers of hydrogen bonding, by using the final averaging of results that were achieved from several consecutive runs in the NAPT ensemble, were calculated and then compared with bulk fluid. Studies have shown that in both systems, ethanol molecules have a layered structure next to graphene plates. While water molecules in systems with 500 molecules, unlike the system with 3000 molecules, form a regular layered structure, at a greater distance from graphene plates relative to ethanol molecules. Investigating the penetration coefficient shows that, this property decreases for the mixture in bulk fluid and confined fluid, relative to pure fluid, and this decreasing is more for water than ethanol. Investigating the coordination number in bulk fluid shows that by increasing the mole fraction of ethanol the coordination number of water oxygen-ethanol oxygen, increases as a function of ethanol mole fraction. This indicates the high interactions between water and ethanol molecules and the solubility of water and ethanol in the bulk fluid. Also, the number of hydrogen bonds between ethanol and water in the bulk fluid is greater than confined fluid. This indicates that solubility of ethanol and water in the confined fluid is less than bulk fluid, due to the effect of graphene hydrophobic plates.