Coarse-grained Molecular-level Analysis of Polyurea Properties and Shock-mitigation Potential

Mechanical properties of hard–soft block copolymers calculated from coarse‐grained molecular dynamics models

“… and then systematically study how several factors (pressure, volume fraction of hard segments and attraction between hard segments, temperature and shear strain rate) influence the final shearing resistance under pressure. The polymer model used can be described as beads interconnected with springs, that is, a bead‐spring (coarse‐grained) model suggested by Kremer and Grest, which has been widely employed as a generic theoretical model in the realm of polymer physics . After a brief review of the coarse‐grained model with the parameters used and the preparation of hard–soft copolymer systems, we present the morphology of different systems and their mechanical responses under tension, which is followed by their shearing resistance under pressure and the influence of several factors on this shearing resistance.…”

Phase Separated Microstructure and Structure–Property Relationships of High Strain Rate Elastomeric Polyureas

“…In addition to the experimental investigations above and to follow, Grujicic et al carried out a comprehensive coarse-grained molecular level computational investigation of the nanoscale segregation/ demixing process within polyureas (with the same chemistry as noted above) and the resulting molecular and meso-scale material microstructure [14][15][16].…”

Molecular Dynamics (MD) and Coarse Grain Simulation of High Strain-Rate Elastomeric Polymers (HSREP)

“…While there are several proposed coarse-graining schemes in the open literature [37][38][39], the approach proposed in [40], which postulates the existence of two types of beads (H (hard) and S (soft)), has been adopted here. Then coarse-grained computational modeling and analysis is employed to investigate shock wave propagation in three polyurea formulations: P-1000, P-650, and P-250.…”