当前位置：
X-MOL 学术
›
Ind. Eng. Chem. Res.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Combined Experimental and Theoretical Studies on the Prediction of the Isobaric Vapor–Liquid Association Phenomena for Binary and Ternary Mixtures of Water, Ethanoic Acid, and Propanoic Acid
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-06-24 , DOI: 10.1021/acs.iecr.0c01963 Lidong Zhang 1 , Hui Zhang 1 , Young Min Kwon 2 , Nasir Shahzad 2 , Hong Chen 1 , Xiaochen Wang 1 , Anqiu Liu 1 , Lingyun Zhang 1 , Dechun Zhu 1 , Xiaoxiao Xia 1 , Daming Gao 1 , Chan Kyung Kim 2
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-06-24 , DOI: 10.1021/acs.iecr.0c01963 Lidong Zhang 1 , Hui Zhang 1 , Young Min Kwon 2 , Nasir Shahzad 2 , Hong Chen 1 , Xiaochen Wang 1 , Anqiu Liu 1 , Lingyun Zhang 1 , Dechun Zhu 1 , Xiaoxiao Xia 1 , Daming Gao 1 , Chan Kyung Kim 2
Affiliation
|
It is a considerable challenge for the phase behavior of chemical separation industry to correlate and predict the vapor–liquid equilibria (VLE) data of the binary and ternary systems containing associating components because it is not known how these forms exist in the experimental condition, such as homogeneous or heterogeneous dimers or trimers, even polymers, and so on. Herein, VLE data for the associating ternary system, water + ethanoic acid + propanoic acid, and the three-constituent binary systems have been measured by different liquid-phase compositions using a Fischer ebulliometer at 101.33 kPa. The structures and distribution of various clusters in water, ethanoic acid, and propanoic acid systems were fully optimized at the B3LYP/6-31+G(d) level of theory using Gaussian 09. Then, we developed a strategy that could calculate the liquid activity coefficients by considering the distribution of the associating components in the strong association systems. This method is called the discrete clusters (DC) model, and, for comparison, Wilson, NRTL, and UNIQUAC models were employed to correlate the VLE data for the three-constituent binary systems. Also, the VLE data of the ternary system were estimated from the DC, Wilson, NRTL, and UNIQUAC models without any additional adjustment. Our DC model, which considered the explicit number of various clusters, showed better agreement and a smaller deviation from the experimental data. These VLE data derived from the DC model can be used for the design and simulation of the distillation behavior of the binary and ternary association systems.
中文翻译：
结合实验和理论研究预测水，乙醇酸和丙酸的二元和三元混合物的等压蒸气-液体缔合现象
关联和预测包含缔合组分的二元和三元系统的气液平衡（VLE）数据对于化学分离工业的相行为是一个巨大的挑战，因为尚不知道这些形式在实验条件下如何存在，例如作为均相或异质二聚体或三聚体，甚至是聚合物等。在此，已经通过使用Fischer Ebulliometer在101.33kPa下通过不同的液相组成测量了缔合三元体系，水+乙酸+丙酸以及三成分二元体系的VLE数据。使用高斯09在B3LYP / 6-31 + G（d）的理论水平上全面优化了水，乙醇酸和丙酸体系中各种簇的结构和分布。我们开发了一种策略，可以通过考虑强缔合系统中缔合组分的分布来计算液体活度系数。这种方法称为离散聚类（DC）模型，为了进行比较，使用了Wilson，NRTL和UNIQUAC模型来关联三成分二元系统的VLE数据。同样，三元系统的VLE数据是根据DC，Wilson，NRTL和UNIQUAC模型估算得到的，而无需进行任何其他调整。我们的DC模型考虑了各种簇的显式数目，显示出更好的一致性，并且与实验数据的偏差较小。这些从DC模型导出的VLE数据可用于设计和模拟二元和三元缔合系统的蒸馏行为。
更新日期：2020-07-22
中文翻译：
结合实验和理论研究预测水，乙醇酸和丙酸的二元和三元混合物的等压蒸气-液体缔合现象
关联和预测包含缔合组分的二元和三元系统的气液平衡（VLE）数据对于化学分离工业的相行为是一个巨大的挑战，因为尚不知道这些形式在实验条件下如何存在，例如作为均相或异质二聚体或三聚体，甚至是聚合物等。在此，已经通过使用Fischer Ebulliometer在101.33kPa下通过不同的液相组成测量了缔合三元体系，水+乙酸+丙酸以及三成分二元体系的VLE数据。使用高斯09在B3LYP / 6-31 + G（d）的理论水平上全面优化了水，乙醇酸和丙酸体系中各种簇的结构和分布。我们开发了一种策略，可以通过考虑强缔合系统中缔合组分的分布来计算液体活度系数。这种方法称为离散聚类（DC）模型，为了进行比较，使用了Wilson，NRTL和UNIQUAC模型来关联三成分二元系统的VLE数据。同样，三元系统的VLE数据是根据DC，Wilson，NRTL和UNIQUAC模型估算得到的，而无需进行任何其他调整。我们的DC模型考虑了各种簇的显式数目，显示出更好的一致性，并且与实验数据的偏差较小。这些从DC模型导出的VLE数据可用于设计和模拟二元和三元缔合系统的蒸馏行为。
京公网安备 11010802027423号