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

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 modifi...

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Bibliographic Details
Published in:Russian journal of inorganic chemistry 2023-11, Vol.68 (11), p.1582-1591
Main Authors: Bandura, A. V., Lukyanov, S. I., Domnin, A. V., Kuruch, D. D., Evarestov, R. A.
Format: Article
Language:English
Subjects:
Bilayers
Chemistry
Chemistry and Materials Science
Computer simulation
Diameters
Genetic algorithms
Inorganic Chemistry
Mathematical models
Nanotubes
Parameterization
Parameters
Polytypes
Structural stability
Theoretical Inorganic Chemistry
Tungsten disulfide
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Summary: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 WS 2 , 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 WS 2 . The interwall distances obtained from the simulation are in good agreement with the results of recent measurements of these parameters for existing nanotubes.
ISSN:0036-0236
1531-8613
DOI:10.1134/S003602362360209X