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Mendeleev Communications, 2025, Volume 35, Issue 2, Pages 221–223
DOI: https://doi.org/10.71267/mencom.7580
(Mi mendc1362)
 

Communications

General AMBER force field parameters for modeling polyalkylsiloxane chains

G. I. Makarov, T. M. Makarova

South Ural State University (National Research University), 454080 Chelyabinsk, Russian Federation
References:
Abstract: As a supplement to the widely used general AMBER force field, a set of parameters is proposed for molecular dynamics modeling of the structure and properties of polymer chains in polyalkylsiloxane matrices of materials capable of selfhealing after stress loads.
Keywords: siloxanes, GAFF, force field, polydimethylsiloxane, molecular mechanics.
Funding agency Grant number
Ministry of Science and Higher Education of the Russian Federation FENU 2024-0003
Received: 30.07.2024
Accepted: 03.10.2024
Document Type: Article
Language: English
Supplementary materials:
Supplementary_data_1.pdf (423.8 Kb)


Citation: G. I. Makarov, T. M. Makarova, “General AMBER force field parameters for modeling polyalkylsiloxane chains”, Mendeleev Commun., 35:2 (2025), 221–223
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