Study of substituents-regulated dyeing properties in non-aqueous media systems based on MD simulation and DFT

To investigate the relationship between N-acetoxyethyl group and dyeing properties of disperse dyes in D5 non-aqueous medium dyeing system, the adsorption and diffusion behaviors of three disperse dyes with different structures were studied by molecular dynamics (MD). The diffusion coefficients, the planar distribution densities of dyes in different directions, and the intermolecular interaction energies were calculated. Molecular dynamics simulation (MD) was used to calculate molecules polarity index (MPI). Meanwhile, the practical dyeing experiments also were investigated to compare with simulated results. The results showed that the adsorption and diffusion behavior of disperse dyes with different structures were significantly different. Compared with dye B257, D-1 and D-2 are more easily adsorbed and diffused into the interior of the fiber because of the introduction of polar acetoxyethyl group. Moreover, the diffusion coefficient of D-2 in the fiber was relatively low, indicating that the combination between dye and polyester fiber was stable. XY plane distribution density and MPI revealed that the introduction of acetoxyethyl was beneficial to increase the adsorption amount of dye on the fiber, which was mainly related to the high binding energy between dye molecule and polyester fiber. The results of dyeing experiments showed that the decreased solubility of disperse dyes in the D5 medium was conducive to improving the dyeing rate of disperse dyes. This was consistent with the simulated interaction between dyes and D5. This study will provide a basis for further rapid and accurate development and selection of disperse dyes with high dyeing rate in non-aqueous medium systems.