采用单一组元无限稀活度系数预测二元离子液体在全浓度的两组元活度

根据不同温度下单组元的无限稀活度系数的实验值，采用牛顿迭代法求解了分子相互作用体积模型（MIVM）参数，并用获得的参数计算出二元系全浓度的活度系数。通过与二元系全浓度的活度系数实验值对比，验证结果表明MIVM在合金二元体系中的总平均相对误差为4.21%、在离子液体二元体系中总平均相对误差为9.60%，这表明了该方法具有较好的准确性和可靠性，并且仅采用单一组元无限稀活度系数就能确定模型参数的方法目前未见报道。在此基础上，应用MIVM和NRTL方程计算了水和丁醇在不同离子液体中的二元系活度系数，其总平均相对误差分别为0.64%与8.39%（水+离子液体）、1.16%与3.47%（丁醇+离子液体）。这表明在对水/丁醇+离子液体二元系无限稀活度系数的计算中，MIVM的计算精度比NRTL方程更好。据此预测了[DoMIM][NTf2]、[EMIM][TCM]、[N1112OH][NTf2]分别与水、丁醇组成的二元体系全浓度活度系数。这为工业生产丁醇提供了更为可靠的热力学基础数据，也为离子液体体系热力学性质计算提供了一种可供选择的热力学模型。

Prediction of activities of two components in the entire composition by using infinite dilute activity coefficients of single component in binary ionic liquids

The parameters of the molecular interaction volume model (MIVM) were solved by Newton iteration method based on the experimental values of the infinite dilute activity coefficient of a single element at different temperatures, and the activity coefficient of the full concentration of the binary system was calculated by using the obtained parameters. Compared with the experimental value of activity coefficient of binary system at full concentration, the verification results show that the total average relative error of MIVM in alloy binary system and ionic liquid system were 4.21% and 9.60% respectively, which shows this method has better accuracy and reliability, and the method of determining model parameters by using infinite dilute activity coefficient of single component has not been reported yet. On this basis, the activity coefficients of water and 1-butanol in different ionic liquids were calculated by MIVM and NRTL equations. The total average relative errors were 0.64% and 8.39% (water + ionic liquid), 1.16% and 3.47% (butanol + ionic liquid), respectively. This shows that the accuracy of MIVM is better than that of NRTL equation in the calculation of infinite dilute activity coefficient of water/butanol + ionic liquid binary system. Therefore, the activity coefficients of the binary system consisting of [DoMIM][NTf2], [EMIM][TCM], [N1112OH][NTf2] with water and 1-butanol were predicted. This provides more reliable thermodynamic basic data for industrial production of 1-butanol and an alternative thermodynamic model for the calculation of thermodynamic properties of ionic liquid systems.