Cross-Linking Methodology for Fully Atomistic Models of Hydroxyl-Terminated Polybutadiene and Determination of Mechanical Properties

Cross-Linking Methodology for Fully Atomistic Models of Hydroxyl-Terminated Polybutadiene and Determination of Mechanical Properties

A computational method for preserving the equilibrated structure of a fully atomistic model of a prepolymer melt while introducing cross-links is introduced. An atomistic model of hydroxyl-terminated polybutadiene (HTPB) is cured using isophorone diisocyanate (IPDI) to form an HTPB-IPDI elastomer. A...

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Veröffentlicht in:Macromolecules 2021-05, Vol.54 (10), p.4488-4496
Hauptverfasser: Tow, Garrett M, Maginn, Edward J
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description A computational method for preserving the equilibrated structure of a fully atomistic model of a prepolymer melt while introducing cross-links is introduced. An atomistic model of hydroxyl-terminated polybutadiene (HTPB) is cured using isophorone diisocyanate (IPDI) to form an HTPB-IPDI elastomer. After cross-linking, the elastomer is quenched to several different temperatures and subsequently stressed via both compressive and tensile deformations to assess mechanical properties as a function of temperature. This study establishes the framework for investigating the degradation and embrittlement of HTPB-IPDI binders by molecular simulation.
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title Cross-Linking Methodology for Fully Atomistic Models of Hydroxyl-Terminated Polybutadiene and Determination of Mechanical Properties
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