Tailoring single chain polymer nanoparticle thermo-mechanical behavior by cross-link densityElectronic supplementary information (ESI) available: Radius of SCPNs, radius of gyration of SCPNs, radial density distribution of methylenes beads, cooling rate dependence of volume change, stress response of SCPNs, and energy decomposition as a function of degree of cross-linking. See DOI: 10.1039/c7sm00360a

• Main Authors: Bae, Suwon, Galant, Or, Diesendruck, Charles E, Silberstein, Meredith N
• Format: Journal Article
• Language: English
• Published: 12.04.2017
• ISSN: 1744-683X; 1744-6848
• DOI: 10.1039/c7sm00360a

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. Nanoparticles formed by intrachain cross-linking of a single polymer chain are investigated with molecular dynamics. They are found to have thermo-mechanical properties that depend on the degree of cross-linking but not the degree of polymerization.