Group-Contribution Method with Proximity Effect for PC-SAFT Molecular Parameters. 2. Application to Association Parameters: Primary Alcohols and Amines
Group-Contribution Method with Proximity Effect for PC-SAFT Molecular Parameters. 2. Application to Association Parameters: Primary Alcohols and Amines
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PC-SAFT 分子参数的邻近效应基团贡献法。
DOI：
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发表时间：
2014
期刊：
影响因子：
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通讯作者：
J. L. Legido
中科院分区：
文献类型：
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作者：
J. Vijande;M. M. Piñeiro;J. L. Legido
最近开发了一种新的微扰基团贡献法（J. Vijande，M. M. Pineiro，J. L. Legido，D. Bessieres，Ind.Eng.Chem.Res.2010，49，9394），其旨在基于官能团贡献方案获得非缔合化合物的PC-SAFT分子状态方程特征参数。该方法考虑了分子内官能团之间的邻近效应，以描述短链分子的特征参数与长链分子观察到的规律性趋势的偏差。分子参数被认为是一个线性组合的参考官能团参数和它们的相互扰动，这是负责从参考值的偏差，他们被优化到现有的非缔合化合物的分子参数在文献中公布。现在，这种方法已被扩展到缔合化合物作为伯醇和胺，以检查的能力。
A new perturbative group-contribution method has been recently developed (J. Vijande, M. M. Pineiro, J. L. Legido, D. Bessieres, Ind. Eng. Chem. Res. 2010, 49, 9394) that is intended to obtain the PC-SAFT molecular equation of state characteristic parameters of nonassociating compounds on a functional group contribution scheme basis. The method takes into account the proximity effect among functional groups within the molecule in order to describe the deviations of shorter chain molecules’ characteristic parameters from the regular trend observed for the longer chain ones. The molecular parameters are considered as a linear combination of reference functional-group parameters and their mutual perturbations, which are responsible of the deviations from the reference values, and they were optimized to the available molecular parameters of nonassociating compounds published in literature. Now, this method has been extended to associating compounds as primary alcohols and amines in order to check the ability ...