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

作　　者：徐保律 吴伟 钟毅[1,2,3] 徐红[1,2,3] 毛志平 XU Baolü;WU Wei;ZHONG Yi;XU Hong;MAO Zhiping(Key Laboratory of Science & Technology of Eco-Textile, Ministry of Education, Donghua University, Shanghai 201620, China;College of Chemistry, Chemical Engineering and Biotechnology, Donghua University, Shanghai 201620, China;Innovation Center for Textile Science and Technology, Donghua University, Shanghai 201620, China;National Engineering Research Center for Dyeing and Finishing of Textiles, Donghua University, Shanghai 201620, China)

机构地区：[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

出　　处：《纺织学报》2021年第2期113-121,共9页Journal of Textile Research

基　　金：国家重点研发计划项目(2017YFB0309700)。

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。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.

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 

分 类 号：O647.9[理学—物理化学] TS193.1[理学—化学]