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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.

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Funding

This study was supported by the RF Ministry of Science and Higher Education, grant no. FENU 2020-0019.

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Authors and Affiliations

  1. South Ural State University, 454080, Chelyabinsk, Russia

    G. I. Makarov, K. S. Shilkova, A. V. Shunailov, P. V. Pavlov & T. M. Makarova

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  1. G. I. Makarov
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  2. K. S. Shilkova
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  3. A. V. Shunailov
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  4. P. V. Pavlov
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  5. T. M. Makarova
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Correspondence to G. I. Makarov.

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Makarov, G.I., Shilkova, K.S., Shunailov, A.V. et al. Self-Consistent Set of Lennard–Jones Potential Parameters for Molecular Dynamics Simulations of Oxide Materials. Glass Phys Chem 49, 354–363 (2023). https://doi.org/10.1134/S1087659622600995

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  • DOI: https://doi.org/10.1134/S1087659622600995

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