Flattened carbon nanotubes (flCNTs) are a promising form of composite material reinforcement because of their capacity for self-assembly and packing efficiency, which could ultimately lead to improved thermo-mechanical properties relative to current state-of-the-art composite materials. An important material design parameter for composite materials is the choice of polymer matrix, as characteristics of the reinforcement/polymer interface can have a significant effect on the bulk-level properties. Because flCNT-based composites are too expensive to develop via experimental trail-and-error approaches, the goal of this research is to use computational methods to drive their design via efficient polymer selection. Molecular dynamics modeling is used to predict the flCNT/polymer interface properties for a thermoplastic resin (polyether ether ketone - PEEK), and two thermosetting resins (fluorinated and non-fluorinated cyanate esters). For each polymer system, the interfacial interaction energy, flCNT shearing friction, and the transverse tension strength is predicted. While the PEEK and non-fluorinated cyanate esters demonstrate superior interaction energies (23.1% and 11.4% higher, respectively) compared to the fluorinated cyanate ester, the fluorinated cyanate ester has a significantly higher resistance to shearing with the flCNT surface (125% higher than PEEK and non-fluorinated cyanate ester). In pull-apart transverse tension simulations, the non-fluorinated cyanate ester system demonstrates the highest peak strength (8.53% higher than PEEK and fluorinated cyanate ester), while the fluorinated cyanate ester exhibits the highest toughness and stiffness (12.8% and 4.89% higher, respectively, than PEEK and non-fluorinated cyanate ester). Given equal weight, these predictions show that the fluorinated cyanate ester demonstrates the best overall compatibility with flCNTs.

扁平碳纳米管（flCNTs）是一种有希望的复合材料增强形式，因为它们具有自组装和填充效率的能力，相对于当前最先进的复合材料，其最终可导致改善的热机械性能。复合材料的重要材料设计参数是聚合物基体的选择，因为增强材料/聚合物界面的特性可能会对体积水平特性产生重大影响。由于基于flCNT的复合材料过于昂贵，无法通过实验性的走错方法进行开发，因此本研究的目标是使用计算方法通过有效的聚合物选择来驱动其设计。分子动力学模型用于预测热塑性树脂（聚醚醚酮-PEEK）和两种热固性树脂（氟化和非氟化氰酸酯）的flCNT /聚合物界面性能。对于每个聚合物系统，都预测了界面相互作用能，flCNT剪切摩擦力和横向拉伸强度。尽管PEEK和非氟化氰酸酯表现出比氟化氰酸酯更高的相互作用能（分别高23.1％和11.4％），但氟化氰酸酯对flCNT表面的剪切具有明显更高的抵抗力（比CNT高125％）。 PEEK和非氟化氰酸酯）。在拉拔式横向拉伸模拟中，非氟化氰酸酯系统显示出最高的峰值强度（8。比PEEK和氟化氰酸酯高53％），而氟化氰酸酯具有最高的韧性和刚度（分别比PEEK和非氟化氰酸酯高12.8％和4.89％）。给定相等的重量，这些预测表明，氟化氰酸酯显示出与flCNT的最佳总体相容性。