The density functional theory (DFT) and long range corrections method are applied to simulate the self-assembly system of the molecularly imprinted polymers (MAM-MIPs).Melamine (MAM) was taken as the template molecule and methacrylic acid (MAA) was taken as the monomer

the ethylene glycol dimethacrylate (EGDMA)

trimethacrylate (TRIM) and divinylbenzene (DVB) were taken as the cross-linking agents.And the acetonitrile (ACN)

methanol (MT)

ethanol (EA)

toluene (TL)

tetrahydrofuran (THF) and dimethylsulfoxide (DMSO) were taken as the solvents.The geometry optimization

the bonding situation of MAM and MAA

the imprinted ratio of the stable complex and the reaction mechanism were discussed.The optimizations of the cross-linking agents and solvents were according to the bond energy (E).The nature of the imprinting effect was also studied by the atoms in molecules (AIM) theory.The results indicate that the N atom on the three triazine rings as well as the H atom on the amine of MAM and MAA monomer have interaction to form imprinted polymers via the hydrogen bonds.The molar ratio of 1:6 had the strongest stability.DVB was the best cross-linking agent of MAM-MIPs in comparison with TRIM and EGDMA.The study can provide a theoretical reference for the optimization of the imprinting ratio and the choice of cross-linking agent and solvent on MAM-MIPs.