Thermodynamic Properties of Water/Ethanol Binary System Studied by Molecular Dynamics Simulation
The thermodynamic properties of water/ethanol binary system at normal temperature and pressure were studied by molecular dynamics simulation.The density,self-diffusion coefficient,excess molar volume and radi-al distribution function of mixed system at different concentration were obtained.The results show that with the in-crease of the mole fraction of ethanol,the density of the mixed system decreases,the excess molar volume first decreases and then increases with a minimum value,and the self-diffusion coefficient of ethanol increases.Com-bined with the analysis of radial distribution function,it is known that when the concentration of ethanol is low,the hydrogen bonding network structure among water molecules is strong,and ethanol molecules are dispersed in it.With the increase of ethanol concentration,the correlation among ethanol molecules increases and forms their own hydrogen bonding network,while water molecules still tend to gather themselves,and the two hydrogen bonding networks are interlaced with each other.
万方数据
维普
