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- W4386813145 abstract "A technique for constructing force fields based on the use of genetic algorithms is proposed. It is used to generate a force field designed to simulate multi-walled WS2 nanotubes, which is beyond the capabilities of ab initio methods. The resulting force field parameterization was successfully tested on single, double, and triple-walled nanotubes, which structure was determined using density functional calculations. The developed force field was applied to model the structure and stability of chiral and achiral multi-walled WS2 nanotubes. The interwall distances found by simulation are in good agreement with the results of recent measurements of these parameters for existing nanotubes. An analysis was made of the deviation of the shape of nanotubes from the cylindrical pattern." @default.
- W4386813145 created "2023-09-18" @default.
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- W4386813145 date "2023-11-01" @default.
- W4386813145 modified "2023-10-17" @default.
- W4386813145 title "Density Functional and Force Field Modeling of Multi-walled WS2 Nanotubes" @default.
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- W4386813145 doi "https://doi.org/10.1016/j.comptc.2023.114333" @default.
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