Building of Poly(Imino Ketone) Chains Model via Molecular Simulation

Abstract:

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.

• Periodical: Applied Mechanics and Materials (Volumes 117-119)
• Pages: 1306-1309
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.117-119.1306
• Online since: October 2011
• Authors: Guan Jun Chang, Yi Xu, Hong Ju Hu, Li Dong Wei, Shang Fei Sun, Hai Yan Sun, Chang Liu, Ye Wei Xu, Xuan Luo, Fang Hua Zhu, Lin Zhang, Run Xiong Lin
• Keywords: Molecular Dynamic (MD), Molecular Mechanics, Molecular Simulation, Poly(Imino Ketone)

References

[1] Chang, G. j., Luo, X., Zhang, L. and Lin, R. X., Macromolecules, Vol. 40 (2007), p.8625

[2] Haag W. O., Lago R. M., Weisz P. B., Faraday Discuss Chem Soc, Vol. 72 (1981), p.317

[3] Subramanian V, Asirvatham P S. Chemical Physics Letters, Vol. 342 (2001), p.603