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A Thermodynamic Modelling Study of Aqueous Tetra-n-butyl Ammonium Halide Solutions

机译:卤化铵水溶液水溶液的热力学建模研究

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This work presents a novel model for aqueous electrolyte solutions that extends the Cubic PlusAssociation Equation of State by combining the Debye–Hückel theory for electrostatic interactions. Thismodel is applied to perform a fluid phase modelling study of aqueous tetra-n-butyl ammonium halidesolutions. The interaction parameters between cations/anions and water are evaluated by regression ofthe experimental mean ionic activity coefficients (MIAC) of the electrolyte. The results show that thisnovel model correlates reasonably well with the experimental MIAC (for example, the relative averagedeviations are 6.3% for the MIAC of tetra-n-butyl-ammonium bromide). The interaction parametersbetween cations/anions and gas are evaluated by regression of the experimental gas solubilities. Theresults show that this novel electrolyte model correlates reasonably well with gas solubility (for example,the relative average deviations are 2.9% for the nitrogen solubility in aqueous tetra-n-butyl-ammoniumbromide solutions). For a more complete evaluation of the model, the electrostatic terms, parameterestimation approaches, and salting effects on gas solubility are analysed and discussed in detail.
机译:该工作介绍了一种用于水性电解质溶液的新型模型,通过组合Deye-Hückel理论来延伸状态的立方Plus association方程来实现静电相互作用。该模型用于进行含水水溶液水相模拟研究。通过电解质的实验性平均离子活性系数(MIAIAC)的回归评估阳离子/阴离子和水之间的相互作用参数。结果表明,该环源模型随着实验性髓鞘(例如,对于四正丁基 - 溴化铵的MIAIAIAIAIAIAC,该结果与实验性MIAIAC相比良好良好地相关(例如,对于溴化铵的MIAIAC,相对平均值为6.3%)。通过对实验气体溶解度的回归评估阳离子/阴离子和气体的相互作用参数。结果表明,这种新型电解质模型与气体溶解度合理地相关(例如,在四丁基 - 氨基溴铵溶液中氮溶解度的相对平均偏差为2.9%)。对于模型的更完整评估,分析并详细讨论了静电术语,参数阶段方法和对气体溶解度的盐酸效果。

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