A cross-association model for CO2-methanol and CO2-ethanol mixtures

作者：Fu Dong^*; Yang Zhuang; Lu JianYi; Liu JianMin

来源：Science China Chemistry, 2010, 53(6): 1438-1444.

DOI：10.1007/s11426-010-3202-1

• CO2-methanol
• CO2-ethanol
• cross-association
• SAFT
• phase equilibria

A cross-association model was proposed for CO2-alcohol mixtures based on the statistical associating fluid theory (SAFT). CO2 was treated as a pseudo-associating molecule and both the self-association between alcohol hydroxyls and the cross-association between CO2 and alcohol hydroxyls were considered. The equilibrium properties from low temperature-pressure to high temperature-pressure were investigated using this model. The calculated p-x and p-rho diagrams of CO2-methanol and CO2-ethanol mixtures agreed with the experimental data. The results showed that when the cross-association was taken into account for Helmholtz free energy, the calculated equilibrium properties could be significantly improved, and the error prediction of the three phase equilibria and triple points in low temperature regions could be avoided.

• 出版日期2010-6
• 单位华北电力大学