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

GM Tow and EJ Maginn, MACROMOLECULES, 54, 4488-4496 (2021).

DOI: 10.1021/acs.macromol.1c00228

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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