To confirm the effect of the surface property of carbon black (CB) on the lyocell process and the chemical stability of the solvent N-methylmorpholine N-oxide (NMMO), molecular dynamics simulation and ultraviolet tests were performed to investigate the interaction between aqueous NMMO solution and CB surfaces with different polar groups. The hydrophobic interaction between the O₂ atom of NMMO and the unmodified CB surface increased with an increase in NMMO concentration. The interaction improved the dispersion of CB in aqueous NMMO solution, but this effect was not sufficient to prevent the aggregation between CB particles. Modifying the CB surface with a 1%-3% carboxyl or amino group produced a stronger electrostatic interaction between the polar groups and the solvent molecules; however, the carboxyl group had a significant influence on the chemical stability of NMMO. The amino group can realise the stable dispersion of CB in aqueous NMMO solutions without affecting the chemical stability of NMMO, which would be the best choice for preparation of functional lyocell fibre.

中文翻译：

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不同极性基团炭黑对溶剂N-甲基吗啉N-氧化物的影响

为了确认炭黑 (CB) 的表面性质对莱赛尔工艺的影响以及溶剂 N-甲基吗啉 N-氧化物 (NMMO) 的化学稳定性，进行了分子动力学模拟和紫外线测试以研究水性 NMMO 之间的相互作用具有不同极性基团的溶液和 CB 表面。O ₂之间的疏水相互作用NMMO 的原子和未改性的 CB 表面随着 NMMO 浓度的增加而增加。这种相互作用改善了 CB 在 NMMO 水溶液中的分散，但这种效果不足以防止 CB 颗粒之间的聚集。用 1%-3% 的羧基或氨基对 CB 表面进行改性，在极性基团和溶剂分子之间产生更强的静电相互作用；然而，羧基对NMMO的化学稳定性有显着影响。氨基可以实现CB在NMMO水溶液中的稳定分散而不影响NMMO的化学稳定性，是制备功能性莱赛尔纤维的最佳选择。