Study on micro promotion mechanism of water on thermotropic gelation of polyacrylonitrile solution

doi:10.19491/j.issn.1001-9278.2023.09.001

Abstract

Abstract:

The thermotropic gelation process of a polyacrylonitrile （PAN）/dimethyl sulfoxide （DMSO）/H₂O ternary solution system was investigated by molecular dynamics simulation at a microscopic level， and the microscopic promoting mechanism of water on the thermotropic gelation of the ternary solution system was determined. The results indicated that the ternary system with 4 wt% water exhibited a gel point temperature of around 332.75 K through the simulation. This result was consistent with the experimental results reported in literature. Water could increase the vibration amplitude of PAN molecular chain and the probability of cross⁃linking between cyanogen groups， thus promoting the rapid gelation of PAN solution. Within a certain range， the vibration amplitude of PAN increased with an increase in the water content. The introduction of water reduced the number of DMSO molecules around PAN and enhanced the aggregation degree of PAN molecular chains， causing a higher cross⁃linking degree between the cyanogen groups.

Key words: thermogenic gelation, polyacrylonitrile, gel spinning, molecular dynamics simulation, precursor

CLC Number:

TQ325.8

ZHAO Rushuo, TAN Jing, YANG Weimin, MIAO Shunfu, MIN Yunjie, CHENG Lisheng, HE Xuetao. Study on micro promotion mechanism of water on thermotropic gelation of polyacrylonitrile solution[J]. China Plastics, 2023, 37(9): 1-7.

Figures/Tables 8

序号

PAN50分子数

（质量分数）/%

DMSO分子数

（质量分数）/%

水分子数

（质量分数）/%

9（20）

1 223（80）

1 162（76）

0（0）

266（4）

Tab.1. Molecular numbers and mass fractions of three molecules in different systems

Fig.1. Three molecular models

Fig.2. Model schematic diagram

Fig.3. Diffusion characteristics of PAN

Fig.4. Structural stability analysis of PAN

Fig.5. Radial distribution function of different gel systems

Fig.6. Snapshot of the interaction between different polyacrylonitrile molecular chains during cooling

Fig.7. Dynamic properties of PAN

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