Monday August 26, 2019 from 10:30 to 12:10
Simulations of saturated vapor pressures of single refrigerants by COSMO-RS
Yingxia Qi1, Danping Ma1, Hua Zhang1, Shuai Pan1, Haifeng Yang1.
1University of Shanghai for Science and Technology, Shanghai, People's Republic of China
Based on the theory of Conductor like Screening Model for Realistic Solvents (COSMO-RS), the gas-liquid phase equilibrium thermal properties of single refrigerants were simulated. COSMO-RS can predict the thermophysical properties of the fluids only needing the structural information of a single molecule. It is the most effective way of connecting the quantum mechanics and thermodynamics at present. But the relative errors are larger, reaching 10-20% when it is applied for calculations of refrigerants. For this reason, the influences of various parameters on the saturated vapor pressure are studied. The results show that the scale factor of surface area can improve the accuracy of calculation. Under the optimum scale factor of surface area, the simulated values are consistent with the experimental data provided by NIST. The relative error are within ±2%. On this basis, the relation of the size factor with type of refrigerant is analyzed. Finally, the Antoine equations of saturated vapor pressure for various types of refrigerants are fitted.