Title: Cross-Linking Methodology for Fully Atomistic Models of Hydroxyl-Terminated Polybutadiene and Determination of Mechanical Properties
Abstract: 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.
Publication Year: 2021
Publication Date: 2021-05-03
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 8
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