论文标题
了解杂核SAFT型状态方程中参数可传递性的局限性
Insights into the Limitations of Parameter Transferability in Heteronuclear SAFT-type Equations of State
论文作者
论文摘要
通常将杂核模型的使用视为提高高级关联模型的预测能力和参数可传递性的方法，例如从统计关联流体理论（SAFT）得出的方法。实际上，文献中的几个结果表明，这种方法对于准确描述给定的家族/同源化合物及其混合物是有用的，与使用更传统的SAFT变体获得的精确竞争（在某些情况下更好）。但是，很少报道不同组的参数可传递性，即在不同的化合物家族之间，而没有引入新组或重塑现有组，并且经常被忽略，从而使对异核模型的准确评估变得困难。这项工作分析了SAFT型EOS的异核治疗的复杂性是否增加，即Saft-γ-MIE EOS是否会导致模型的预测能力和参数转移性在不同化合物的不同家族中显着提高。这是通过使用涉及一些包含少数常见官能团的化合物家族的案例研究来完成的。获得的结果表明，在异核saft型EOS中，组参数跨不同的化合物家族的可传递性不允许对这些系统的相位平衡的充分描述。因此，为了在描述这些系统的描述中达到合理的准确性，给定家族甚至特定系统需要对组参数进行特定的改装，从而破坏了这些模型的预测能力。此外，这将可调节参数的数量增加到与同核方法中使用的数字相似的数字，从而进一步降低了使用异核模型的优势。
The use of heteronuclear models are often viewed as ways to improve the predictive ability and parameter transferability of advanced association models, such as those derived from the Statistical Associating Fluid Theory (SAFT). Indeed, several results in the literature have suggested that this approach can be useful to accurately describe a given family/series of homologous compounds and their mixtures, with accuracies competitive (and in some cases better) than those obtained using the more traditional SAFT variants. However, the parameter transferability of the different groups, i.e. between different families of compounds, without the introduction of new groups or refitting existing ones, is seldom reported, and often overlooked, making an accurate evaluation of the heteronuclear models difficult. This work analyzes whether the increased complexity of a heteronuclear treatment of a SAFT-type EoS, namely the SAFT-γ-Mie EoS, results in a significant increase on both the predictive ability and parameter transferability of the model, across different families of compounds. This is done by using a case study involving some different (yet related) families of compounds, containing a small number of common functional groups. The results obtained show that the transferability of group parameters, across different families of compounds, in a heteronuclear SAFT-type EoS does not allow an adequate description of the phase equilibria of these systems. Therefore, to achieve a reasonable accuracy in the description of these systems, a specific refitting of group parameters is required for a given family, or even for a particular system, destroying the predictive capability of these models. Moreover, this increases the number of adjustable parameters to numbers similar to those used in homonuclear approaches, further reducing the advantages of using heteronuclear models.
