Helicity and temperature effects on static properties of water molecules confined in modified carbon nanotubes
文献信息
Liang-Liang Huang, Qing Shao, Ling-Hong Lu, Xiao-Hua Lu, Lu-Zheng Zhang, Jun Wang, Shao-yi Jiang
Carbon nanotubes show exceptional properties that render them promising candidates as building blocks for nanostructured materials. Many ambitious applications, ranging from molecular detection to membrane separation, require the delivery of fluids, in particular aqueous solutions, through the interior of carbon nanotubes (CNT). To foster such applications, an understanding of the properties of water molecules confined in carbon nanotubes at the molecular level is needed. In this work we report a study of temperature and helicity effects on static properties of water molecules confined in modified CNT by molecular dynamics simulations. It was found that the temperature has little effect on the confined water molecules in carbon nanotubes. But on the other hand, the simulation results showed that because of the difference in helicity between (6, 6) and (10, 0) CNTs, the modification by hydrophilic carboxyl acid functional groups (–COOH) results in a different response to the CNTs, which in turn have control over the flow direction of water molecules in these CNTs.
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Physical Chemistry Chemical Physics

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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