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Rational and purposeful designs of amorphous materials with desirable structures are difficult to implement due to the complex and unordered nature of such materials. In this work, a modelling algorithm was proposed for amorphous covalent triazine-based polymers to construct atomistic representative models that can reproduce the experimentally measured properties of experimental samples. The constructed models were examined through comparisons of simulated and experimental properties, such as surface area, pore volume, and structure factor, and further validated by the good consistency observed among these properties. To assess the predictive capability of the modelling algorithm, we used a new covalent triazine-based polymer and predicted its porosity by constructing a simulated model. The predicted results on the surface area and pore volume of the simulated model were quantitatively consistent with the experimental data derived from the experimentally synthesized sample. This consistency reveals the predictive capacity of the proposed modelling algorithm. The algorithm could be a promising approach to predict and develop advanced covalent triazine-based polymers for multiple applications. [ABSTRACT FROM AUTHOR]

Triboelectric nanogenerators (TENGs) have been invented as a new technology for harvesting mechanical energy, with enormous advantages. One of the major themes in their development is the improvement of the power output, which is fundamentally determined by the triboelectric charge density. Besides the demonstrated physical surface engineering methods to enhance this density, chemical surface functionalization to modify the surface potential could be a more effective and direct approach. In this paper, we introduced the method of using self-assembled monolayers (SAMs) to functionalize surfaces for the enhancement of TENGs' output. By using thiol molecules with different head groups to functionalize Au surfaces, the influence of head groups on both the surface potential and the triboelectric charge density was systematically studied, which reveals their direct correlation. With amine as the head group, the TENG's output power is enhanced by ∼4 times. By using silane-SAMs with an amine head group to modify the silica surface, this approach is also demonstrated for insulating triboelectric layers in TENGs. This research provides an important route for the future research on improving TENGs' output through materials optimization. [ABSTRACT FROM AUTHOR]