Self-Consistent Set of Lennard–Jones Potential Parameters for Molecular Dynamics Simulations of Oxide Materials

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Abstract

A forcefield for high-performance molecular dynamics (MD) simulation of inorganic oxide substances, including borosilicate glasses, based on a combination of electrostatic interactions with the 6–12 type of Lennard–Jones potentials is developed. The forcefield parameters are selected to reproduce the structures and bulk moduli of the binary oxides of a wide spectrum of elements. The proposed forcefield is able to accurate reproduce structures of minerals containing two to three types of cations during the MD simulations. Application of the 6–12 potential makes it possible to carry out simultaneous MD simulations of the organic and inorganic phases, for example, in modeling composite materials with mineral and glass fillers.

About the authors

G. I. Makarov

South Ural State University, 454080, Chelyabinsk, Russia

Email: makarovgi@susu.ru
Россия, 454080, Челябинск, пр. Ленина, 76

K. S. Shilkova

South Ural State University, 454080, Chelyabinsk, Russia

Email: makarovgi@susu.ru
Россия, 454080, Челябинск, пр. Ленина, 76

A. V. Shunailov

South Ural State University, 454080, Chelyabinsk, Russia

Email: makarovgi@susu.ru
Россия, 454080, Челябинск, пр. Ленина, 76

P. V. Pavlov

South Ural State University, 454080, Chelyabinsk, Russia

Email: makarovgi@susu.ru
Россия, 454080, Челябинск, пр. Ленина, 76

T. M. Makarova

South Ural State University, 454080, Chelyabinsk, Russia

Author for correspondence.
Email: makarovgi@susu.ru
Россия, 454080, Челябинск, пр. Ленина, 76

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Copyright (c) 2023 Г.И. Макаров, К.С. Шилкова, А.В. Шунайлов, П.В. Павлов, Т.М. Макарова