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JOURNALS // Mendeleev Communications // Archive

Mendeleev Commun., 2025 Volume 35, Issue 2, Pages 221–223 (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

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.

Received: 30.07.2024
Accepted: 03.10.2024

Language: English

DOI: 10.71267/mencom.7580



© Steklov Math. Inst. of RAS, 2025