Thermodynamic modeling with new UNIFAC groups for solubility of nylon66-salt in water system

GU Xueping; TIAN Lulu; FENG Lianfang; ZHANG Cailiang

doi:10.11949/j.issn.0438-1157.20151235

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Thermodynamic modeling with new UNIFAC groups for solubility of nylon66-salt in water system

更新时间：2025-12-10

- Thermodynamic modeling with new UNIFAC groups for solubility of nylon66-salt in water system
- CIESC Journal Issue 2, Pages: 435-441(2016)
- 作者机构：
  
  浙江大学化学工程联合国家重点实验室,浙江,杭州,310027
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20151235
  CLC： Q028.8
- Online First：05 February 2016，
  
  Published：05 February 2016
- 稿件说明：
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GU Xueping, TIAN Lulu, FENG Lianfang, et al. Thermodynamic modeling with new UNIFAC groups for solubility of nylon66-salt in water system[J]. CIESC Journal, 2016, (2): 435-441.
DOI：

GU Xueping, TIAN Lulu, FENG Lianfang, et al. Thermodynamic modeling with new UNIFAC groups for solubility of nylon66-salt in water system[J]. CIESC Journal, 2016, (2): 435-441. DOI： 10.11949/j.issn.0438-1157.20151235.

摘要

尼龙66(PA66)盐在水中溶解度的准确计算是尼龙66 聚合过程模型化基础。选择UNIFAC 活度系数方法

针对PA66 聚合体系对组分进行基团划分

定义的新基团为羧基和氨基形成的缔合基团(-CH2COO-·+H3NCH2-)、羧基与其相邻的亚甲基(-CH2COOH)。利用PA66 盐-水的固液平衡实验数据以及PA66 盐的熔点和熔化焓

回归得到UNIFAC 模型的基团交互作用参数。基于构建的UNIFAC 物性模型预测了0~100℃范围内PA66 盐在水中的溶解度

与实验数据的平均相对误差为2.1%;采用该模型进一步计算工业操作条件(120℃)下的盐浓度

与Aspen 自带参数的UNIFAC 模型比较

其误差从20%左右降到5%以下。

Abstract

Modeling of PA66 polymerization process requires accurate solubility computation of nylon66-salt in water system. The UNIFAC activity coefficient method with new groups was applied to predict the solubility. The new groups were -CH2COO-·+H3NCH2- and -CH2COOH

which characterized the component's special structure. The pure parameters of new UNIFAC groups and interaction parameters between new groups were obtained by regression with melting point and molar fusion enthalpy of PA66-salt as well as the solubility data of PA66-salt in water obtained by experiments. The UNIFAC model with new groups was used to simulate the solubility of PA66-salt in aqueous solution

giving a relative error of 2.1% from the experimental data. The model was further employed to simulate the concentration of PA66-salt under the industrial conditions (120℃) and gave a relative error as low as 5%

compared with 20% from the UNIFAC model with default groups in Aspen.

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