Article: Bae, S; Galant, O; Diesendruck, CE; Silberstein, MN; “Tailoring Single Chain Polymer Nanoparticle Thermo-Mechanical Behavior by Cross-Link Density”, Soft Matter, 13 (15):2808-2816
Abstract: Single chain polymer nanoparticles (SCPNs) are formed from intrachain cross-linking of a single polymer chain, making SCPN distinct from other polymer nanoparticles for which the shape is predefined before polymerization. The degree of cross-linking in large part determines the internal architecture of the SCPNs and therefore their mechanical and thermomechanical properties. Here, we use molecular dynamics (MD) simulations to study thermomechanical behavior of individual SCPNs with different underlying structures by varying the ratio of cross-linking and the degree of polymerization. We characterize the particles in terms of shape, structure, glass transition temperature, mobility, and stress response to compressive loading. The results indicate that the constituent monomers of SCPNs become less mobile as the degree of cross-linking is increased corresponding to lower diffusivity and higher stress at a given temperature.
Funding Acknowledgement: National Science Foundation [ACI-1053575]; Israel Science Foundation [920/15]
Funding Text: This material is based on work which used the Extreme Science and Engineering Discovery Environment (XSEDE),56 which is supported by National Science Foundation grant number ACI-1053575, and is supported by the Israel Science Foundation under grant number 920/15.