Helical insertion of polyphenylene chains into confined cylindrical slits composed of two carbon nanotubes

Literature Information

Publication Date 2023-10-31
DOI 10.1039/D3CP02191B
Impact Factor 3.676
Authors

Xueyin Yang, Xuemei Sun, Shuqiong Xu, Hongjin Fu, Yunfang Li


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Abstract

The helical insertion behavior of poly(para-phenylene) (PP) chains into confined cylindrical slits constructed by two carbon nanotubes (CNTs) with different diameters is studied by molecular dynamics simulations. The contribution of system energy and each energy component to helical self-assembly is discussed to further explain the conditions, driving force and mechanism. The width and length of the slit, the diameter of the outer tube and the temperature have a great impact on the helical insertion of PP chains. Two equations are proposed to confirm the diameter and the distances between the PP helix and the inner and outer walls of the given CNTs. The helical self-assembly of PP with different numbers of chains inserted into the slits is further studied. This study has a great benefit in understanding the conformational behavior of polymers, even biological macromolecules in confinements.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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