AI 中文总结
本文通过数值模拟研究了含苯环与羟基的分子在h-BN上形成的二维晶体的热稳定性，发现其起始熔化温度范围为47℃至377℃，相关多层结构可用于开发高温质子交换膜。
AI 中文摘要
本文对沉积在六方氮化硼（h-BN）片上的分子单层结构的动力学进行了数值模拟。结果表明，结构中含苯环和羟基的分子可形成带有线性氢键链OH⋯OH⋯OH⋯的稳定二维晶体，这类分子包括苯酚（C₆H₅OH）、对苯二酚（C₆H₄(OH)₂）、4-苯基苯酚（C₆H₅--C₆H₄OH）、4-(4-苯基苯基)苯酚（C₆H₅--C₆H₄--C₆H₄OH）、扑热息痛（CH₃C(O)NHC₆H₄OH）、4-羟基苯甲酰苯胺（C₆H₅C(O)NHC₆H₄OH）和4,4-二羟基苯甲酰苯胺（C₆H₄OHC(O)NHC₆H₄OH）。这些分子的苯环一方面保证了其与平整基底的强相互作用，另一方面不阻碍扩展氢键链的形成。这些分子的单层结构具有高热稳定性，其二维晶体的起始熔化温度分别为47℃、187℃、127℃、247℃、167℃、307℃和377℃。模拟得出结论：由h-BN片与对苯二酚、扑热息痛、4-羟基苯甲酰苯胺分子组成的多层结构，可用于开发能在高温下运行的新型质子交换膜。
英文摘要
Numerical simulations of the dynamics of monolayer structures of molecules deposited on a sheet of hexagonal boron nitride (h-BN) have been performed. It is shown that molecules containing benzene rings and hydroxyl groups in their structure can form stable two-dimensional crystals with linear chains of hydrogen bonds OH$\cdots$OH$\cdots$OH$\cdots$ Such structures are formed by the following molecules: phenol (C$_6$H$_5$OH), hydroquinone (C$_6$H$_4$(OH)$_2$), 4-phenylphenol (C$_6$H$_5$--C$_6$H$_4$OH), 4-(4-phenylphenyl)phenol (C$_6$H$_5$--C$_6$H$_4$--C$_6$H$_4$OH), paracetamol (CH$_3$C(O)NHC$_6$H$_4$OH), 4-hydroxybenzanilide (C$_6$H$_5$C(O)NHC$_6$H$_4$OH) and 4,4-dihydroxybenzanilide (C$_6$H$_4$OHC(O)NHC$_6$H$_4$OH). On the one hand, the benzene rings in these molecules ensure their strong interaction with the flat substrate; on the other hand, they do not hinder the formation of extended hydrogen-bonded chains. The monolayer structures of these molecules exhibit high thermal stability: the onset melting temperatures of their 2D crystals are 47, 187, 127, 247, 167, 307, and 377 $^\circ$C, respectively. The simulations allow us to conclude that multilayer structures composed of h-BN sheets and molecules of hydroquinone, paracetamol, and 4-hydroxybenzanilide can be used for the development of novel proton-exchange membranes capable of operating at elevated temperatures.
Comments12 pages, 14 figures
