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

机译：分子模拟的共价三嗪聚合物的原子结构产生

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摘要

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 N _(2) 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.
机译：由于其无序性质和间接测量技术，非晶材料的结构通常难以表征和理解。然而，分子模拟被认为是一种替代方法，可以提供与实验技术补充的分子水平信息。在这项工作中，提出了一种用于建模非晶共价三嗪类聚合物的原子结构的新方法，并采用两种实验合成的基于共价三嗪基聚合物。为了检查所提出的建模方法，计算和与实验数据相比计算建立模型的性质，例如表面积，孔隙体积，结构因子和N _（2）吸附等温线。在模拟模型和实验样本之间观察到优异的浓度，因此验证了所提出的模型和建模方法。此外，所提出的建模方法可以应用于新的共价三嗪基聚合物，用于预测目的，并为未来的合成工作提供设计策略。

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