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UNIFAC correlated parameters for liquid-liquid equilibrium prediction of ternary systems related to biodiesel production process

机译：与生物柴油生产过程相关的三元系统液-液平衡预测的UNIFAC相关参数

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摘要

Two phases liquid systems composed by vegetable oil, biodiesel, fatty acids (FAs), glycerol, low molecular weight alcohols, and water are present in most of the biodiesel production process stages, including oil refining, free FAs esterification, transesterification, biodiesel and glycerol-rich phases separation and biodiesel refining by water washing. For that reason, the correct prediction of the liquid-liquid equilibrium (LLE) is a key-factor for an accurate process understanding. In this work, a new set of group interaction parameters (GIP) for the UNIFAC model that describes the LLE for all the systems involved in biodiesel production was correlated and validated. A database including 1414 LLE fie lines from 97 references was constructed and employed to correlate the GIP using a genetic algorithm. These parameters describe the LLE involved in the correlation process with an average deviation up to 2.07%. Additionally, a sensitivity analysis using the proposed GIP was performed to understand the effect of the molecular structure on the LLE behavior for the studied systems. Results showed that composition of the distributed component (alcohol, fatty acid or biodiesel) in both phases depends on the number of carbon atoms, unsaturated bonds and hydroxyl groups in the oleochemicals conforming the system. The variable with the highest incidence in the sensibility analysis was the distributed component overall mass fraction, followed by the alcohol length chain.
机译：由植物油，生物柴油，脂肪酸（FAs），甘油，低分子量醇和水组成的两相液体系统存在于大多数生物柴油生产工艺阶段，包括炼油，游离脂肪酸酯化，酯交换，生物柴油和甘油水洗富集相分离和生物柴油精制。因此，正确预测液-液平衡（LLE）是准确理解过程的关键因素。在这项工作中，关联并验证了UNIFAC模型的一组新的组交互参数（GIP），该参数描述了涉及生物柴油生产的所有系统的LLE。构建了一个包含来自97个参考文献的1414个LLE肝癌细胞系的数据库，并使用遗传算法将其用于关联GIP。这些参数描述了相关过程中涉及的LLE，平均偏差高达2.07％。此外，使用所提出的GIP进行了敏感性分析，以了解所研究系统的分子结构对LLE行为的影响。结果表明，两相中分布成分（酒精，脂肪酸或生物柴油）的组成取决于符合该系统的油脂化学物中碳原子，不饱和键和羟基的数量。敏感性分析中发生率最高的变量是分布的成分总质量分数，其次是酒精长度链。

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