Molecular dynamics study on structural modulation and dyeing property optimization of meta-aramid in a...

Meta-aramid (PMIA) fabrics are typically problematic to dye owing to their extremely crystalline structure and high compactness. Herein, Dimethyl sulfoxide (DMSO) and electrolyte as hydrogen bond regulators were selected to improve the dyeability of PIMA dyed with cationic dyes. The PMIA shows both high dyeing and mechanical properties as a result of the synergistic effect of DMSO and electrolyte in the system, which destructs hydrogen bonding networks and increase interaction energy density between dye molecules and PMIA, confirmed by a series of characterization and molecular dynamics simulations. In the DMSO/NaCl/PMIA system, while maintaining excellent mechanical (breaking strength and elongation at break of 24.6Mpa and 37.6 %, respectively) and thermal properties, PMIA not only obtained the best dyeability, increasing the Dye uptake from 20 % to 70.62 % and the K/S value from 2.92 to 18.02, but also achieved excellent colour fastness (fastness to dry and wet rubbing, fastness to light, and fastness to washing of 4-5, 3-4, 3-4 and 4-5, respectively). Simulated results and experimental data verified that the DMSO/NaCl system optimally synergizes hydrogen bond regulation for PMIA and achieves the best dyeing effects for cationic dyes, manifesting its great potential in the PMIA wearability area.