Journal of Textile Research ›› 2021, Vol. 42 ›› Issue (10): 1-7.doi: 10.13475/j.fzxb.20210604807

• Academic Salon Column for New Insight of Textile Science and Technology: Key Technology and Application of Dope-dyed Fiber •     Next Articles

Predicting stability of solvent in dope-dyed Lyocell solution based on molecular simulation

JIN Hong1, ZHANG Yue1,2, ZHANG Yumei1,2(), WANG Huaping1,2   

  1. 1. College of Material Science and Engineering, Donghua University, Shanghai 201620, China
    2. Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Donghua University, Shanghai 201620, China
  • Received:2021-06-21 Revised:2021-07-12 Online:2021-10-15 Published:2021-10-29
  • Contact: ZHANG Yumei E-mail:zhangym@dhu.edu.cn

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Abstract:

In order to study the influence of pigment on the stability of solvent N-methylmorpholine-N-oxide (NMMO) in the preparation of dope-dyed Lyocell fibers, the interaction between NMMO and three representative pigments including metal oxide, carbon material, and organic molecular crystal was studied by molecular simulation in view of the limitations of traditional experimental testing methods. According to the change of N—O equilibrium bond length and O—N—C bond angle of NMMO molecule, the chemical structure of NMMO aqueous solution remains basically unchanged in the presence of titanium dioxide, carbon black, pigment red and indoanthraquinone. Nevertheless the equilibrium bond length of N—O bond obviously becomes longer in the presence of Fe2O3 and copper (II) phthalocyanine, predicting the risk of chemical bond breakage, which is consistent with the existing experimental results. It indicates that molecular simulation method can quickly predict the potential influence of pigments on the stability of NMMO.

Key words: dope-dyed fiber, Lyocell fiber, molecular simulation, solvent, pigment, stability

CLC Number: 

  • TQ341.9

Fig.1

Optimization results of NMMO molecules under different force fields"

Tab.1

Charge of atoms in NMMO"

原子 点电荷(COMPASS)/e 文献[16]点电荷(CHARMM)/e
O1 -0.643 -0.67
O2 -0.320 -0.50
N 0.253 0.44
C(C—O2) 0.154 0.24
C(C—N) 0.024 -0.11
C(CH3) -0.290 -0.33
H 0.053 0.06

Tab.2

Bond length in NMMOnm"

化学键 键长(COMPASS) 文献[15]键长(XRD)
N—O1 0.137 8 0.138 3
N—C 0.147 9~0.148 7 0.149 9~0.148 7
C—O2 0.142 5 0.142 1
C—H 0.109 9~0.110 7 0.10~0.11

Fig.2

Simulation results of different concentrations of aqueous NMMO solution models"

Tab.3

Average number of hydrogen bonds of per water molecule and NMMO molecule in aqueous NMMO solutions models"

NMMO质量分数/% 水-水①氢键/个 水-NMMO②氢键/个
10 1.42 2.54
30 1.33 2.36
50 1.26 2.15
87 0.62 1.25

Fig.3

Interfacial model between NMMO molecules and pigment crystal planes (initial structure). (a) TiO2(110);(b) CB (001); (c) Fe2O3(010); (d) P.R.255 (110);(e) Copper (II) phthalocyanine (010);(f) Indoanthraquinone (010)"

Fig.4

Simulation results of interfacial models between aqueous NMMO solution and pigment crystal plane"

Fig.5

N—O bond length distribution of NMMO at 363 K"

Tab.4

Influence of different pigment molecules on C—N bond length of NMMO molecule"

颜料 C—N键长/nm
TiO2 0.150 4
CB 0.149 1
Fe2O3 0.148 8
P.R.255 0.149 6
酞菁铜 0.150 9
靛蒽醌 0.149 9

Fig.6

Influence of different pigment crystal surfaces on the distribution of N—O bond length in NMMO molecules."

Fig.7

Influence of different pigment crystal surfaces on evolution of O—N—C bond angle in NMMO molecules. (a) TiO2; (b) CB; (c) Fe2O3; (d) P.R.255; (e) Copper (II) phthalocyanine; (f) Indoanthraquinone"

Fig.8

Oxygen concentration profile of the simulation result of different pigment crystal surfaces/50% aqueous NMMO solution"

Fig.9

Detailed structure of the interface between 50% aqueous NMMO solution and CB surface"

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