一个新的基团贡献型状态方程——GC-MCSPT方程

A NEW EQUATION OF STATE WITH MIXING RULE FROM GROUP CONTRIBUTION MODEL

将超额Gibbs函数模型与修正的硬球三参数状态方程(MCSPT方程)相结合,导出由基团贡献模型定义的状态方程参数混合规则.直接利用低温下的基团贡献模型参数,如UNIFAC模型、修正的UNIFAC模型(简称MUNIFAC)的交互作用参数,分别预测了二元强极性物系的低压和高压相平衡以及三元强极性物系的汽液相平衡.结果表明,新模型具有广泛的预测能力和满意的预测精度.

A new mixing rule was proposed by combining the hard-sphere three-parameter equation of state and the excess Gibbs energy model. Vapor-liquid equilibria at low and high pressure for 28 strongly polar binary systems and 9 ternary systems were predicted by using binary interaction parameter at low temperature of the group contribution model, such as UNIFAC and modified UNIFAC model. The results show that the new model yields accurate predictions for the phase equilibria of mixtures with a wide range of temperature and pressure.