高性能纤维染色及其分子动力学研究进展OA

High-performance fibers—including aramids,ultra-high molecular weight polyethylene(UHMWPE),polyimide(PI),and carbon fibers—serve as essential structural materials in aerospace,defense,and advanced textile applications owing to their exceptional tensile strength,modulus,thermal stability,and chemical resistance.Nevertheless,their highly crystalline structures,strong molecular orientation,and chemically inert backbones lead to extremely poor dyeability,posing a major challenge for the development of colored and multifunctional high-performance textiles.Therefore,enhancing the dyeability of such fibers has become a critical research focus in fiber science and engineering. This review provides a comprehensive summary of recent advances in the dyeing and surface modification of high-performance fibers,with particular emphasis on the application of molecular dynamics(MD)simulations to elucidate dye-fiber interaction mechanisms.Various dyeing strategies—including carrier dyeing,surface modification,solvent-assisted dyeing,supercritical CO2 dyeing,and ionic-liquid-based dyeing—are systematically compared in terms of dyeing efficiency,environmental impact,and preservation of fiber structure.Recent studies on aramid fibers reveal that plasma treatment,ultraviolet∕ozone exposure,and ultrasonic-assisted processes can effectively decrease crystallinity,increase surface roughness,and introduce polar functional groups,thereby improving dye uptake.For UHMWPE fibers,surface-coating techniques and scCO2-assisted dyeing have been explored to enhance dye penetration,though achieving deep and uniform coloration remains challenging.PI fibers benefit from alkaline or solvent-mediated dyeing routes,while carbon fibers have been colored through atomic layer deposition,electrophoretic deposition,and magnetron sputtering,yielding stable structural coloration.With the rapid advancement of computational chemistry,MD simulations have become a powerful tool for probing dyeing behavior at the molecular level.MD offers insights into dye diffusion,adsorption,and interaction energy with polymer chains,providing theoretical support for optimizing dyeing conditions.Key simulation parameters such as hydrogen bonding,electrostatic interactions,interfacial binding energy,mean square displacement(MSD),cohesive energy density(CED),and radial distribution function(RDF)have been widely used to quantify dye-fiber affinity.Current MD studies focus primarily on aramid systems,especially PMIA.However,systematic simulation studies on UHMWPE,PI,and carbon fibers remain limited.Future research is expected to extend MD methodologies to these fibers,so as to examine molecular penetration behavior,chain segment motion,and free volume evolution under different modification conditions.Combining MD with the density functional theory(DFT)will further enable quantitative evaluation of dye-fiber binding energies. In summary,combining experimental dyeing technologies with molecular simulation provides a more complete understanding of both macroscopic performance and microscopic mechanisms.Although progress has been made in improving dye uptake and color fastness through physical and chemical modification,challenges remain.Future studies should establish structure-property relationships,develop multiscale simulation frameworks,and create multifunctional dyeing systems that integrate coloration with additional properties such as UV resistance,conductivity,or antibacterial functionality.