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

A. V. Bandura; Бандура А. В.; S. I. Lukyanov; Лукьянов С. И.; A. V. Domnin; Домнин А. В.; D. D. Kuruch; Куруч Д. Д.; R. A. Evarestov; Эварестов Р. А.

doi:10.31857/S0044457X23601086

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

Authors: Bandura A.V.¹, Lukyanov S.I.¹, Domnin A.V.¹, Kuruch D.D.¹, Evarestov R.A.¹
Affiliations:
1. Quantum Chemistry Department, Saint-Petersburg State University
Issue: Vol 68, No 11 (2023)
Pages: 1588-1598
Section: ТЕОРЕТИЧЕСКАЯ НЕОРГАНИЧЕСКАЯ ХИМИЯ
URL: https://rjmseer.com/0044-457X/article/view/666143
DOI: https://doi.org/10.31857/S0044457X23601086
EDN: https://elibrary.ru/EPKYAO
ID: 666143

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Abstract
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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

interatomic potentials, multiobjective optimization, genetic algorithms, multi-walled nanotubes, DFT calculations

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