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Investigation of the performance of e-CPA for a wide range of properties for aqueous NaCl solutions
Fluid Phase Equilibria ( IF 2.8 ) Pub Date : 2021-07-04 , DOI: 10.1016/j.fluid.2021.113167
Martin Due Olsen 1 , Georgios M. Kontogeorgis 1 , Xiaodong Liang 1 , Nicolas von Solms 1
Affiliation  

In the past years a number of parametrizations of the e-CPA model have been published. The e-CPA model has shown promising results for electrolyte solution properties. Several of these parametrizations have been investigated in this work for a wide range of properties for aqueous NaCl solutions. Previously published e-CPA parameter sets, which made use of a volume translation to be able to correlate the density, were found to show some inconsistencies, including a suboptimal temperature dependency of the density. A new parametrization is proposed, that is able to reproduce the density without the need of a volume translation, and without loss of accuracy of other properties. This parameter set, together with the previously published parameter sets were tested for their predictability of single ion activity coefficients, and it was found that all of them are incapable of getting the correct trend regarding which ion that is above the mean and which is below. An alternative parametrization has, however been shown to be able to change this without much loss of accuracy with respect to the other properties.



中文翻译:

研究 e-CPA 对 NaCl 水溶液的各种性质的性能

在过去几年中,已经发布了许多 e-CPA 模型的参数化。e-CPA 模型显示了电解质溶液特性的有希望的结果。在这项工作中,已经针对 NaCl 水溶液的各种特性研究了这些参数化中的一些。之前发布的 e-CPA 参数集利用体积转换来关联密度,但发现存在一些不一致之处,包括密度的次优温度依赖性。提出了一种新的参数化方法,它能够在不需要体积平移的情况下重现密度,并且不会损失其他属性的准确性。该参数集与之前公布的参数集一起测试了它们对单离子活度系数的可预测性,并且发现所有这些都无法获得关于哪个离子高于平均值以及哪个低于平均值的正确趋势。然而,另一种参数化已被证明能够改变这一点,而不会对其他属性造成太大的准确性损失。

更新日期:2021-07-29
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