Molecular dynamics of the halloysite nanotubes
Literature Information
Danil A. Prishchenko, Evgeniy V. Zenkov, Vladimir V. Mazurenko, Rawil F. Fakhrullin, Vladimir G. Mazurenko
We report large-scale and long-time molecular dynamics simulations demonstrating the transformation of a single kaolin alumosilicate sheet to a halloysite nanotube. The models we consider contain up to 5 × 105 atoms, which is two orders of magnitude larger than that used in previous theoretical works. It was found that the temperature plays a crucial role in the formation of the rolled geometry of the halloysite. For the models with periodic boundary conditions, we observe the tendency to form twin-tube structures, which is confirmed experimentally by atomic force microscopy imaging. The molecular dynamics calculations show that the rate of the rolling process is very sensitive to the choice of the winding axis and varies from 5 ns to 25 ns. The effects of the open boundary conditions and the initial form of the kaolin alumosilicate sheet are discussed. Our simulation results are consistent with experimental TEM and AFM halloysite tube imaging.
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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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