Abstract A systematic investigation was undertaken to determine the predictive capabilities of the perturbed-chain statistical associating fluid theory (PC-SAFT) when modelling (solvent + linear low-density polyethylene) phase behaviour. Two different branching concepts were compared [Gross et al. Ind. Eng. Chem. Res. 42, 1266; Dominik & Chapman, Polymer 38, 10836], and the advantages of group-contribution method (GCM)-estimated binary interaction parameters (BIPs) [Peters et al. Fluid Phase Equilib. 358, 137] were evaluated. Dominik and Chapman's branching concept leads to slightly better predictions than that of Gross et al., and slight improvements are obtained when using GCM-estimated BIPs. A simplified BIP-estimation method was proposed for Dominik and Chapman's concept; this method reparameterises their branching concept and uses a quantitative structure–property relationship to estimate LLDPE–solvent BIPs using only pure-component PC-SAFT parameters. The modification leads to a slight increase in predictive capacity of solution process systems, and simpler correlation of multicomponent systems.

中文翻译：

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评估和改进 PC-SAFT 对溶液聚合过程中液-液相边界的预测能力

摘要 为了确定扰动链统计关联流体理论 (PC-SAFT) 在建模（溶剂 + 线性低密度聚乙烯）相行为时的预测能力，进行了系统研究。比较了两种不同的分支概念 [Gross 等人。工业英。化学 水库 42, 1266; Dominik & Chapman, Polymer 38, 10836]，以及组贡献法 (GCM) 估计二元相互作用参数 (BIP) 的优势 [Peters 等人。流体相平衡。358, 137] 进行了评估。Dominik 和 Chapman 的分支概念比 Gross 等人的预测略好，并且在使用 GCM 估计的 BIP 时获得了轻微的改进。针对 Dominik 和 Chapman 的概念提出了一种简化的 BIP 估计方法；这种方法重新参数化了它们的支化概念，并使用定量的结构-性能关系来估计 LLDPE-溶剂 BIP，仅使用纯组分 PC-SAFT 参数。修改导致求解过程系统的预测能力略有增加，并且多组分系统的关联更简单。