碳纳米管对分子氢键链的稳定化作用
Stabilization of molecular hydrogen-bonded chains by carbon nanotubes
AI总结：
本文通过数值模拟证明碳纳米管可通过形成二级结构稳定内部氢键分子链，使其在500 K高温下仍保持稳定，并有望用于高温高质子电导率应用。
摘要：
我们数值研究了置于开口碳纳米管内的几种由氢键链组成的分子体系的非线性动力学。我们证明，碳纳米管通过形成二级结构为准一维分子链提供了一种稳定化机制。特别是，置于碳纳米管内的多肽链 (Gly)$_N$ 可以形成稳定的螺旋链（$3_{10}$、$α$、$π$ 和 $β$-螺旋），并具有平行的氢键肽基链。氟化氢分子链可以形成氢键锯齿形链。我们揭示，在这种几何构型中，氢键链即使在 $T=500$~K 时也可能保持稳定。因此，我们的结果表明，使用封装有氟化氢分子的碳纳米管可能支持在高温下工作的高质子电导率。
英文摘要：
We study numerically nonlinear dynamics of several types of molecular systems composed of hydrogen-bonded chains placed inside carbon nanotubes with open edges. We demonstrate that carbon nanotubes provide a stabilization mechanism for quasi-one-dimensional molecular chains via the formation of their secondary structures. In particular, a polypeptide chain (Gly)$_N$ placed inside a carbon nanotube can form of a stable helical chain ($3_{10}$, $α$, $π$ and $β$-helix) with parallel chains of hydrogen-bonded peptide groups. A chain of hydrogen fluoride molecules can form hydrogen-bonded zigzag chain. We reveal that in such geometries the hydrogen-bonded chains may remain stable even at $T=500$~K. Thus, our results suggest that the use of carbon nanotubes with encapsulated hydrogen fluoride molecules may support high proton conductivity operating at high temperatures.
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