Yuliang Yin, Qinzheng Yu, Hongjin Fu and Yunfang Li
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Molecular dynamics simulations demonstrate that regular conical helices of poly(para-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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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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