Journal of Textile Research ›› 2021, Vol. 42 ›› Issue (02): 113-121.doi: 10.13475/j.fzxb.20200701109

• Dyeing and Finishing & Chemicals • Previous Articles     Next Articles

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. 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 E-mail:zhpmao@dhu.edu.cn

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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

CLC Number: 

  • O647.9

Fig.1

Chemical structures of dye and organic solvents"

Tab.1

Simulation setting of systems"

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

Fig.2

SASA changes of dye anions in different systems during simulation process"

Fig.3

Average number of dye clusters with different aggregation sizes during equilibrium period in different systems"

Fig.4

Surface electrostatic potential of dye and organic solvent molecular"

Fig.5

Electrostatic potential distribution of non-polar part of dye molecule"

Fig.6

SDF of water and organic solvent molecules around dye under same isosurface"

Fig.7

RDFs of organic solvent molecules around groups of dyes in different systems. (a) Benzene ring;(b) Triazine;(c) Naphthalene nucleus"

Fig.8

Schematic diagram of dye hydrolysis"

Fig.9

RDFs of organic solvent molecules around chlorine atoms of dyes in different systems."

Tab.2

Precipitation quality and average particle size of dyes produced in different systems"

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

Fig.10

UV-Vis absorption spectra change of dye solutions in different systems"

Fig.11

HPLC spectra of C.I. Reactive Blue 176 hydrolyzed in different systems. (a) Peak of dyes; (b) Peak of hydrolyzed dyes"

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