New experimental density data in a wide range of temperatures (283–363) K and pressures (0.1–95) MPa is here reported for five protic ILs based on the N,N-diethylethanolammonium ([DEEA]) cation, combined with the following anions: acetate ([Ace]), propanoate ([Prop]), butanoate ([But]), pentanoate ([Pent]) and hexanoate ([Hex]) in a 1:1 acid:base proportion. The molar volumes of the different ILs and derivative properties such as the isothermal compressibility and isobaric thermal expansivity were determined from the experimental density data. Moreover, considering the importance of having a robust and transferable thermodynamic model of these ILs that can be used in further studies including CO₂ capture, the new experimental data was used to develop a coarse-grain molecular model of the studied ILs, in the framework of the soft-SAFT EoS, employing a 2/2 association scheme to account for the hydrogen bonding character of the ILs. The proposed model was found to provide an excellent description of the experimental pρT data with average relative deviations lower than 0.11% for all the ILs, while still providing reasonable predictions of the second-order derivative properties. Furthermore, the optimized molecular parameters were found to be correlated with the ILs molecular weight, highlighting the physical meaning and consistency of the parameters obtained.

本文报道了基于N，N-二乙基乙醇铵（[DEEA]）阳离子的五个质子IL的广泛温度（283–363）K和压力（0.1–95）MPa范围内的新实验密度数据，并结合以下内容阴离子：乙酸盐（[Ace]），丙酸根（[Prop]），丁酸根（[But]），戊酸根（[Pent]）和己酸根（[Hex]）的酸/碱比例为1：1。由实验密度数据确定不同IL的摩尔体积和诸如等温可压缩性和等压热膨胀性之类的导数性质。此外，考虑到拥有这些IL的稳健且可转移的热力学模型的重要性，这些模型可用于包括CO ₂在内的进一步研究中在软SAFT EoS的框架内，采用2/2缔合方案来解释IL的氢键特征，使用新的实验数据来开发所研究IL的粗粒分子模型。发现所提出的模型可以很好地描述实验pρT数据，所有IL的平均相对偏差均低于0.11％，同时仍可提供对二阶导数性质的合理预测。此外，发现优化的分子参数与IL的分子量相关，突出了所获得参数的物理意义和一致性。