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Application of GC-PPC-SAFT EoS to amine mixtures with a predictive approach

机译：采用预测性方法将GC-PPC-SAFT EoS用于胺混合物

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The GC-PPC-SAFT equation of state (EoS) is a combination of a group contribution method [S. Tamouza et al., Fluid Phase Equilib. 222-223 (2004) 67-76; S. Tamouza et al., Fluid Phase Equilib. 228-229 (2005) 409-419] and the PC-SAFT EoS [J. Gross, G. Sadowski, Ind. Eng. Chem. Res. 40 (2001) 1244-1260] which was adapted to the polar molecules [D. Nguyen-Huynh et al., Fluid Phase Equilib. 264 (2008) 62-75]. It is here applied to the vapour pressure and liquid molar volume of primary, secondary and tertiary amines and their mixtures with n-alkanes, primary and secondary alcohols, using previously published group parameters. The mixing enthalpy is also evaluated for the binary systems. Binary interaction parameters k_(ij) are computed using a group-contribution pseudo-ionization energy, as proposed by Nguyen-Huynh [D. Nguyen-Huynh et al., Ind. Eng. Chem. Res. 47 (2008) 8847-8858]. A unique corrective parameter for the cross-association energy between amines and alcohols is used. The agreement with experimental data in correlation and prediction were found rather encouraging. The mean absolute average deviation (AAD) on bubble pressure is about 3.5% for pure amines. The mean AAD on the vapour-liquid equilibria (VLE) are respectively 2.2% and 5.5% for the amine mixtures with n-alkanes and alcohols. The AADs on saturated liquid volume are about 0.7% for the pure compounds and 0.9% for the mixtures. Prediction results are qualitatively and quantitatively accurate and they are comparable to those obtained with GC-PPC-SAFT on previously investigated systems.
机译：GC-PPC-SAFT状态方程（EoS）是组贡献方法的组合[S. Tamouza等，流体相平衡。 222-223（2004）67-76; S.Tamouza等，流体相平衡。 228-229（2005）409-419]和PC-SAFT EoS [J. Gross，G。Sadowski，工业工程师。化学Res。 40（2001）1244-1260]，其适用于极性分子[D. Nguyen-Huynh等，液相平衡。 264（2008）62-75]。使用先前公布的组参数，将其应用于伯，仲和叔胺及其与正构烷烃，伯和仲醇的混合物的蒸气压和液体摩尔体积。还评估了二元系统的混合焓。如Nguyen-Huynh所提出的，使用基团贡献伪电离能计算二元相互作用参数k_（ij）。 Nguyen-Huynh等人，Ind。Eng。化学Res。 47（2008）8847-8858]。使用胺和醇之间的交联能的唯一校正参数。与相关性和预测性的实验数据的一致性被发现是令人鼓舞的。对于纯胺，气泡压力的平均绝对平均偏差（AAD）约为3.5％。胺与正构烷烃和醇的混合物的蒸气-液体平衡（VLE）的平均AAD分别为2.2％和5.5％。纯化合物的饱和液体体积的AAD约为0.7％，混合物的AAD约为0.9％。预测结果在质量和数量上都是准确的，可以与以前研究过的系统上用GC-PPC-SAFT获得的结果相媲美。

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