An Algorithm for Modeling the Covalent Triazine-Based Frameworks

Abstract:

An algorithm for generating the representative structures of covalent triazine-based frameworks (CTFs) is proposed, and examined by being applied to the framework synthesized by the trimerization of dicyanobenzene. The algorithm is validated by the comparison between the calculated and experimental results of the structural properties such as surface areas and pore size distributions, which shows acceptable consistency. Moreover, the presented modeling approach can be expected for more extensive use for other CTFs. Thus the simulated atomistic strucutures produced from the modeling method can improve the understanding for amorphous structures of the CTFs which have already been developed, as well as predict the theoretical model of new CTFs, and provide useful design strategies for the future experimental efforts.

• Periodical: Materials Science Forum (Volume 956)
• Pages: 212-217
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.956.212
• Online since: June 2019
• Authors: Ce Song, Zhao Liang Meng, Jin Yan Wang, Fang Yuan Hu, Xi Gao Jian*
• Keywords: Amorphous Structure, Covalent Triazine-Based Frameworks, Molecular Simulation

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