Molecular dynamics simulations demonstrate that regular conical helices of poly(-phenylene) (PPP) chains can be constructed inside the confined space of single-walled carbon nanocones (CNCs). The translocation displacement of the PPP chain combined with the change of the system total potential energy including each energy component and structural parameters of the formed conical helix is discussed to deeply explore the microstructure evolution, driving forces and dynamic mechanisms. In addition, the influence of chain length, cone angle, temperature, chain number, linked position of benzene rings and the form of Lennard-Jones potential on the helical encapsulation is further studied. The proposed method may provide a new way for constructing regular conical helices from polymer chains, with potential applications in electronic nanodevices.
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Constructing conical helices inside carbon nanocones.
Phys Chem Chem Phys
January 2025
School of Mechanical & Vehicle Engineering, Linyi University, Linyi, Shandong 276000, China.
Molecular dynamics simulations demonstrate that regular conical helices of poly(-phenylene) (PPP) chains can be constructed inside the confined space of single-walled carbon nanocones (CNCs). The translocation displacement of the PPP chain combined with the change of the system total potential energy including each energy component and structural parameters of the formed conical helix is discussed to deeply explore the microstructure evolution, driving forces and dynamic mechanisms. In addition, the influence of chain length, cone angle, temperature, chain number, linked position of benzene rings and the form of Lennard-Jones potential on the helical encapsulation is further studied.
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