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. 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.