Abstract: Molecular dynamics simulations and computational screening were used to identify functional monomers capable of interacting with rhodamine B (RhB). A library of 24 kinds of common functional monomers for preparing molecular imprinted polymer (MIP) was built and their interactions with RhB in acetonitrile were calculated using the molecular dynamics software (Gromacs 3.3). It was anticipated that the monomers giving the highest binding energy are suitable for preparing the affinity polymers. According to the theoretical calculation results, the MIP microspheres with RhB as template was prepared by reverse microemulsion polymerization method using acrylamide (AAm) as functional monomer and divinylbenzene as cross-linker in acetonitrile. Microspheres have been characterized by scanning electron microscopy (SEM). The proper adsorption and selective recognition ability of the MIP were studied by an equilibrium-adsorption method. The MIP showed outstanding affinity towards RhB in aqueous solution and the optimum pH value for binding has been found around neutral range. The molecular recognition of RhB was analyzed in detail by using molecular modeling software (Gaussian03). In addition, the MIP reusability without obviously deterioration in performance was demonstrated at least five repeated cycles
Template and target information: rhodamine B, RhB
Author keywords: molecularly imprinted polymer, Rhodamine B, adsorbent, Molecular dynamics simulation

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