Stabilization of hydrogen-bonded molecular chains by carbon nanotubes

• Published in: Chaos (Woodbury, N.Y.) N.Y.), 2024-04, Vol.34 (4)
• Main Authors: Savin, Alexander V., Kivshar, Yuri S.
• Format: Article
• Language: English
• Subjects: Carbon nanotubes; Chemical bonds; Dynamical systems; High temperature; Hydrogen bonding; Hydrogen fluoride; Molecular chains; Nonlinear dynamics; Polypeptides; Stabilization
• ISSN: 1054-1500; 1089-7682
• DOI: 10.1063/5.0197401

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 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 ⋯FH ⋯FH ⋯FH can form a hydrogen-bonded zigzag chain. Remarkably, we demonstrate that for molecular complexes (Gly) N ∈CNT and (FH) N ∈CNT, the hydrogen-bonded chains will remain stable even at T = 500 K. Thus, our results suggest that the use of carbon nanotubes with encapsulated hydrogen fluoride molecules may be important for the realization of high proton conductivity at high temperatures.