Atomistic structure generation of covalent triazine-based polymers by molecular simulation

Abstract

The structures of amorphous materials are generally difficult to characterize and comprehend due to their unordered nature and indirect measurement techniques. However, molecular simulation has been considered as an alternative method that can provide molecular-level information supplementary to experimental techniques. In this work, a new approach for modelling the atomistic structures of amorphous covalent triazine-based polymers is proposed and employed on two experimentally synthesized covalent triazine-based polymers. To examine the proposed modelling approach, the properties of the established models, such as surface areas, pore volumes, structure factors and N₂ adsorption isotherms, were calculated and compared with the experimental data. Excellent consistencies were observed between the simulated models and experimental samples, consequently validating the proposed models and the modelling approach. Moreover, the proposed modelling approach can be applied to new covalent triazine-based polymers for predictive purposes and to provide design strategies for future synthesis works.