Molecular dynamics investigation of single chain polymer nanoparticles

Abstract eng:
Single chain polymer nanoparticles (SCPN) have potential as building blocks for a new class of polymers. Here, a molecular dynamics approach is utilized to investigate the mechanical properties of individual SCPN as a function of cross-link density. A polyethylene-like polymer is used as the representative SCPN. It is shown that the cross-linked particles have a stiffer response to compressive loading than have the linear ones. Adding cross-links does not directly increase bond-stretching and total potential energy of the cross-linked particle. The cross-links do constrain the particle to remain relatively stable and respond to compression with increased angle, dihedral and non-bonded energy.

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