Self-Consistent Set of Lennard–Jones Potential Parameters for Molecular Dynamics Simulations of Oxide Materials
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 th...
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| Veröffentlicht in: | Glass physics and chemistry 2023-08, Vol.49 (4), p.354-363 |
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| container_title | Glass physics and chemistry |
| container_volume | 49 |
| creator | Makarov, G. I. Shilkova, K. S. Shunailov, A. V. Pavlov, P. V. Makarova, T. M. |
| description | 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. |
| doi_str_mv | 10.1134/S1087659622600995 |
| format | Article |
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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.</description><identifier>ISSN: 1087-6596</identifier><identifier>EISSN: 1608-313X</identifier><identifier>DOI: 10.1134/S1087659622600995</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Borosilicate glass ; Ceramics ; Characterization and Evaluation of Materials ; Chemistry and Materials Science ; Composite materials ; Composites ; Glass ; Materials Science ; Molecular dynamics ; Natural Materials ; Parameters ; Physical Chemistry ; Simulation</subject><ispartof>Glass physics and chemistry, 2023-08, Vol.49 (4), p.354-363</ispartof><rights>Pleiades Publishing, Ltd. 2023. ISSN 1087-6596, Glass Physics and Chemistry, 2023, Vol. 49, No. 4, pp. 354–363. © Pleiades Publishing, Ltd., 2023. 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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.</description><subject>Borosilicate glass</subject><subject>Ceramics</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry and Materials Science</subject><subject>Composite materials</subject><subject>Composites</subject><subject>Glass</subject><subject>Materials Science</subject><subject>Molecular dynamics</subject><subject>Natural Materials</subject><subject>Parameters</subject><subject>Physical Chemistry</subject><subject>Simulation</subject><issn>1087-6596</issn><issn>1608-313X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp1kMtKAzEUhoMoWKsP4C7gejS3SSZLqXdaWhgFd0Nm5kSmTCdtMgW78x18Q5_EDBVciKsT8n_ff-AgdE7JJaVcXOWUZEqmWjImCdE6PUAjKkmWcMpfD-M7xsmQH6OTEJYkMkqJEdrk0Npk4rrQhB66HufQY2fxFLrO-Prr4_PJdRDwwg1pY1q8MN6soAcfsHUez1wL1bY1Ht_sOrNqqoDzZhU_-iaWDlXz96YGPDNRiX44RUc2Djj7mWP0cnf7PHlIpvP7x8n1NKk4lX0iSqMVszUxGde0NqqEUnDOlFaapKVINZBMCFCE1pqLiNiKSwbM8pJJzfkYXex7195tthD6Yum2vosrC5alREZZiUjRPVV5F4IHW6x9szJ-V1BSDJct_lw2OmzvhMh2b-B_m_-XvgHXvnvy</recordid><startdate>20230801</startdate><enddate>20230801</enddate><creator>Makarov, G. 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| subjects | Borosilicate glass Ceramics Characterization and Evaluation of Materials Chemistry and Materials Science Composite materials Composites Glass Materials Science Molecular dynamics Natural Materials Parameters Physical Chemistry Simulation |
| title | Self-Consistent Set of Lennard–Jones Potential Parameters for Molecular Dynamics Simulations of Oxide Materials |
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