Computer Simulation Assisted Preparation And Application Of Myclobutanil Imprinted Nanoparticles

In this paper, computer simulation was used to assist in the rapid preparation of Myclobutanil (MYC) molecularly imprinted nanoparticles (MYC-MINs), which involved screening the best functional monomers and solvents, determining the optimal polymerization ratio, and estimating the MYC-2-(Trifluoromethyl)acrylic acid (MYC-TFMAA) self-assembly process and its infrared spectrum. Thermodynamic analysis showed that MYC-TFMAA self-assembly was an endothermic non-spontaneous process, and the pre-polymerization temperature was planned to be 30 degrees C. The MYC-MINs, prepared by solution polymerization, had a uniform particle size (the average diameter of 134.26 nm, pore volume of 2.45 mL/g, specific surface area of 143.26 m(2)/g, and porosity of 78.27%). The polymer got to its dynamic adsorption equilibrium in 90min, and the saturated adsorption capacity was 4.78 mg/g. Repeated adsorption experiments proved that the MYC-MINs had stable physical and chemical properties, and a high specific adsorption capacity for MYC and its structural analogs as well. The separation imprinting factors of the polymer for MYC could reach to 2.31, and it was used as a filler in the solid phase extraction tube to purify the tobacco samples spiked with six triazole fungicide, and finally the extracts were analyzed by UHPLC-MS/MS. The average recovery range of spiked tobacco samples were 77.86%-100.52%, and relative standard deviation was 1.90%-10.60% (n = 3), which realized simultaneous detection of multiple triazole fungicides in tobacco.