Synthesis and characterization of MMA–NaAlg/hydroxyapatite composite and the interface analyse with molecular dynamics

A novel composite of α-methyl methacrylate (MMA) grafted sodium alginate (NaAlg) and hydroxyapatite (HA) was prepared in this study. The compositions and chemical groups of materials were investigated by infrared spectra (IR), X-ray diffraction (XRD) and nuclear magnetic resonance (NMR). The results showed that MMA has been successfully grafted with the hydroxyl group of sodium alginate. Moreover many chemical bonds existed in the composite, including the “egg-box” structure and hydrogen bonding. Meanwhile, the chemical bondings between MMA and sodium alginate partly replaced the intermolecular hydrogen bonding or the intramolecular hydrogen bonding in sodium alginate. The composite had better water contact angle than sodium alginate, indicating the strong hydrophilic character of pure sodium alginate was improved. The molecular dynamics (MD) method was used to simulate and evaluate the interaction energies based on the theoretics, which suggested that the copolymer whose every monomer grafted with one MMA had a more stable structure.