Structural Properties of water-propanol system using molecular dynamics*

Structural properties of water-propanol mixture such as: radial distribution function, distinct radial distribution function, structure factor and coordination number have been estimated as a function of temperature using OPLS-AA potential function for propanol and SPC\E-water. Computer experiments using Gromacs package is used for a range of temperature from 200K to 300K. In our computer experiments, the system is equilibrated for 4 ns and the data are collected for 6 ns. The temperature is controlled using Nose-Hoover thermostat and the pressure is controlled using Berendsen algorithm. Our system consists of 1000 molecule placed in a box with different sizes according to mole fraction of propanol. Finally, the results are compared with experimental work.