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RAS Chemistry & Material ScienceЖурнал неорганической химии Russian Journal of Inorganic Chemistry

  • ISSN (Print) 0044-457X
  • ISSN (Online) 3034-560X

Derivation of a Force Field for Computer Simulations of Multi-Walled Nanotubes Using Genetic Algorithm. I. Tungsten Disulfide

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PII
10.31857/S0044457X23601086-1
DOI
10.31857/S0044457X23601086
Publication type
Status
Published
Authors
A. V. Bandura
  • Affiliation: Quantum Chemistry Department, Saint-Petersburg State University
Volume/ Edition
Volume 68 / Issue number 11
Pages
1588-1598
Abstract
A technique for constructing force fields based on the use of genetic algorithms is proposed, which is aimed at parameterization of potentials intended for computer simulation of polyatomic nanosystems. To illustrate the proposed approach, a force field has been developed for modeling layered modifications of WS2, including multi-walled nanotubes, the dimensions of which are beyond the capabilities of ab initio methods. When determining the potential parameters, layered polytypes of bulk crystals, monolayers, bilayers, and nanotubes of small diameters were used as calibration systems. The parameterization found was successfully tested on double-walled nanotubes, the structure of which was determined using density functional calculations. The obtained force field was used for the first time to model the structure and stability of achiral multi-walled nanotubes based on WS2. The interwall distances obtained from the simulation are in good agreement with the results of recent measurements of these parameters for existing nanotubes.
Keywords
межатомные потенциалы многокритериальная оптимизация генетические алгоритмы многостенные нанотрубки DFT-расчеты
Date of publication
17.09.2025
Year of publication
2025
Number of purchasers
0
Views
12

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