Quantum Chemistry Calculate Dyes And Monomers And Micro-polymerization Printing Of Polyester

In this paper, investigated the micro-polymerization printing of polyester from three aspects:1) The relationship between quantum chemical characteristics and maximum absorption wavelength of disperse dyes.Used quantum chemical Gaussian softwares, adopted B3 YLP method, on 6-311+G* lever to optimize the molecular structures of anthraquinone disperse dyes. Discussed and verified the relationship between the maximum absorption wavelength and highest occupied molecular orbital energy, ionization potential of dyes. Used ZINDO/S model, verified the adaptability of OWF π-π characteristic parameters to Azo Disperse Dyes; the results showed that :①There was a good linear relationship between highest occupied molecular orbital energy(y) and reciprocal of maximum absorption wavelength(Wavenumber,x) of anthraquinone disperse dyes. y=7.8′10-6x+0.0650, verified the maximum absorption wavelength of fluorinated anthraquinone disperse dyes by this model, the deviation of maximum absorption wavelength is less than 10 nm, so this modle had good practicability.②There was also a good relationship between ionization potential and Wavenumber of anthraquinone disperse dyes, but the deviation of maximum absorption wavelength was larger. ③whether Selected the highest occupied molecular orbital energies, ionization potentials, or nitrogen-nitrogen bond length to predict the maximum absorption wavelength of the azo disperse dyes, the deviation was large.2)The relationship between quantum chemical characteristics and glass transition temperature of acrylic esters: Used the same calculation method with disperse dyes,discussed and verified the relationship between entropy and glass transition temperature, the value of entropy change and the glass transition temperature had a good liner equation: ΔS=0.4853Tg+0.1419.3)Investigated disperse′s new grinding technology and micro-polymerization printing results. Preliminary studied the effection of adhesives and fabric pretreatment to sharpness, K/S values, penetration, handfeel, color fastness of nanoscale disperse polyester printed fabrics. The results showed that: ①Effection of disperse dyes whose particle size less than 1 micron on thickener viscosity had reduced, so it could improve the sharpness. ②Acrylate adhesive could improve the color fastness, the preferred adhesive 1128′s optimal amount was 2% in printing paste, and it had soft handfeel. ③Polyester softener PET-SOFT could improve color depth and handfeel, but not improve the color fastness.