Modeling Polyethylene Fractionation Using the Perturbed-Chain Statistical Associating Fluid Theory Equation of State
Modeling Polyethylene Fractionation Using the Perturbed-Chain Statistical Associating Fluid Theory Equation of State
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DOI：
10.1021/ie010287o
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发表时间：
2002-03
影响因子：
4.2
通讯作者：
E. Cheluget;C. P. Bokis;Leigh T. Wardhaugh;Chau‐Chyun Chen;J. Fisher
中科院分区：
文献类型：
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作者：
E. Cheluget;C. P. Bokis;Leigh T. Wardhaugh;Chau‐Chyun Chen;J. Fisher
本文阐述了如何聚合物分馏可以使用扰动链版本的统计缔合流体理论的状态方程，计算效率高的算法，和伪组分的特点。我们重新参数化的PC-SAFT状态方程，并提出了一种有效的方法生成的伪组分来描述多分散聚合物分子量分布的尺寸排阻色谱分析的结果，通过数值积分。我们进行严格的相平衡计算，研究温度，压力和进料组成对聚乙烯分馏的影响。在这些计算中，聚乙烯分子量分布被视为由不同大小的化学同系物组成的假组分的集合。模拟结果进行了比较，工厂的数据从工业溶液聚合过程中使用环己烷作为溶剂，以证明该方法的适用性，工业情况。
This paper illustrates how polymer fractionation can be characterized using the perturbed chain version of the statistical associating fluid theory equation of state, a computationally efficient algorithm, and pseudocomponents. We reparametrize the PC-SAFT equation of state and propose an efficient method of generating pseudocomponents to describe polydisperse polymer molecular weight distributions from the results of size exclusion chromatography analysis by numerical integration. We perform rigorous phase equilibrium calculations to investigate the effects of temperature, pressure, and feed composition on polyethylene fractionation. In these calculations, the polyethylene molecular weight distribution is treated as an ensemble of pseudocomponents consisting of chemical homologues of varying size. The simulation results are compared with plant data from an industrial solution polymerization process using cyclohexane as the solvent to demonstrate the applicability of the method to an industrial situation....