Molecular dynamics simulation of ethanol/water mixtures for structure and diffusion properties

摘要: Abstract The structure and diffusion properties have been studied for ethanol/water mixtures at 298.15 K atmospheric pressure by molecular dynamics (MD) simulation. simulations were performed using a relatively simple rigid site–site model ethanol the TIP4P water. Partial radial distribution functions of pure water, their binary are obtained to represent microscopic properties. self-diffusion coefficients mutual in calculated MD water mixture qualitative agreement with experimental data. behavior aqueous solution is ascribed contributions “bound” “free” keep fairly effect distinct coefficient has evaluated discussed. simulation results suggest that interaction potential models used effective describe mixture.