Building of Poly(Imino Ketone) Chains Model via Molecular Simulation
Based on different aromatic dibromides and diamines, using Material Studio software and molecular simulation method, Poly(imino ketone) (PIK), Poly(imino ketone ketone) (PIKK), Poly(imino imino ketone) (PIIK), Poly(imino imino ketone ketone) (PIIKK), Flourene-PIIK and Naphthyl-PIIK, respectively, were designed as six different structures of polymers. And through the method of molecular mechanics and molecular dynamics the single-molecule polymer chain model and the aggregation-state model with three-dimensional periodic boundary conditions would be built. Theoretically, the established model has been verified availably after optimization based on molecular mechanics and molecular dynamics.
Huixuan Zhang, Ye Han, Fuxiao Chen and Jiuba Wen
G. J. Chang et al., "Building of Poly(Imino Ketone) Chains Model via Molecular Simulation", Applied Mechanics and Materials, Vols. 117-119, pp. 1306-1309, 2012