有机溶剂对液体活性染料分散和水解稳定性影响的模拟研究

doi:10.13475/j.fzxb.20200701109

纺织学报 ›› 2021, Vol. 42 ›› Issue (02): 113-121.doi: 10.13475/j.fzxb.20200701109

有机溶剂对液体活性染料分散和水解稳定性影响的模拟研究

徐保律¹^,², 吴伟¹^,², 钟毅¹^,²^,³, 徐红¹^,²^,³, 毛志平¹^,²^,³^,⁴()

1.东华大学生态纺织教育部重点实验室, 上海 201620
2.东华大学化学化工与生物工程学院,上海 201620
3.东华大学纺织科技创新中心, 上海 201620
4.东华大学国家染整工程技术研究中心, 上海 201620

收稿日期:2020-07-03 修回日期:2020-11-11 出版日期:2021-02-15 发布日期:2021-02-23
通讯作者: 毛志平
作者简介:徐保律(1997—),男,硕士生。主要研究方向为分子动力学模拟研究染色理论。
基金资助:
国家重点研发计划项目(2017YFB0309700)

Simulation study on effect of organic solvents on dispersion and hydrolytic stability of liquid reactive dyes

XU Baolü¹^,², WU Wei¹^,², ZHONG Yi¹^,²^,³, XU Hong¹^,²^,³, MAO Zhiping¹^,²^,³^,⁴()

1. Key Laboratory of Science & Technology of Eco-Textile, Ministry of Education, Donghua University, Shanghai 201620, China
2. College of Chemistry, Chemical Engineering and Biotechnology, Donghua University, Shanghai 201620, China
3. Innovation Center for Textile Science and Technology, Donghua University, Shanghai 201620, China
4. National Engineering Research Center for Dyeing and Finishing of Textiles, Donghua University, Shanghai 201620, China

Received:2020-07-03 Revised:2020-11-11 Online:2021-02-15 Published:2021-02-23
Contact: MAO Zhiping

摘要/Abstract

摘要：

为探究液体活性染料体系中有机溶剂对活性染料储存稳定性的影响机制,基于分子动力学模拟,考察了4种有机溶剂对高浓度C.I.活性蓝176聚集以及水解稳定性的影响,并进行实验验证。结果表明:不同有机溶剂对活性染料分散及水解效果影响的差异,与有机溶剂在染料分子聚集有效区域以及染料水解基团周围的分布有关,二者间相互作用的强弱决定了染料的储存稳定性;N-甲基吡咯烷酮体系中,4种有机溶剂的72个染料分子中有31个染料分子可以单分子形式存在,其对C.I.活性蓝176的分散稳定性最佳;己内酰胺在染料水解基团氯原子周围的分布更多,其对抑制液态活性染料的水解效果最好。

关键词: 液体活性染料, 有机溶剂, 水解稳定性, 分子间相互作用, 分子动力学模拟

Abstract:

In order to explore the mechanism of organic solvents affecting the storage stability of reactive dyes in liquid reactive dyes system, the effects of four organic solvents on the aggregation and hydrolysis of high concentration C.I. Reactive Blue 176 were investigated and verified by experiments, based on molecular dynamics simulation. Simulation analysis on radial distribution function of organic solvent molecules around dye shows that the difference in the effect of different organic solvents on the dispersion and hydrolysis of reactive dyes is related to the distribution of organic solvents in the effective area of dye molecules aggregation and around the hydrolytic groups of dyes. The strength of the interaction between them determines the storage stability of dyes. In N-methyl pyrrolidone systems, among 72 dyestuffs of the four organic solvents, 31 has the best dispersing effect on C.I. Reactive Blue 176, and the degree of dye aggregation is low, while caprolactam has the most effective effect on inhibiting the hydrolysis of liquid reactive dyes.

Key words: liquid reactive dye, organic solvent, hydrolysis stability, intermolecular interaction, molecular dynamics simulation

中图分类号:

O647.9

徐保律, 吴伟, 钟毅, 徐红, 毛志平. 有机溶剂对液体活性染料分散和水解稳定性影响的模拟研究[J]. 纺织学报, 2021, 42(02): 113-121.

XU Baolü, WU Wei, ZHONG Yi, XU Hong, MAO Zhiping. Simulation study on effect of organic solvents on dispersion and hydrolytic stability of liquid reactive dyes[J]. Journal of Textile Research, 2021, 42(02): 113-121.

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体系	有机溶剂	染料质量分数/%	有机溶剂质量分数/%	水质量分数/ %	染料分子个数	盒子边长/nm
Ⅰ	NMP
Ⅱ	CPL	10	15	75	72	10.3
Ⅲ	DEG
Ⅳ	DMSO
V	-	10	-	90	72	10.3

体系	生成的沉淀质量/g	平均粒径/μm
Ⅰ	0.15	1.038
Ⅱ	0.20	1.316
Ⅲ	0.23	1.401
Ⅳ	0.32	1.626
Ⅴ	0.49	1.986

有机溶剂对液体活性染料分散和水解稳定性影响的模拟研究

Simulation study on effect of organic solvents on dispersion and hydrolytic stability of liquid reactive dyes

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