Scattering from Melts of Combs and Bottlebrushes: Molecular Dynamics Simulations and Theoretical Study

• DOI: 10.1021/acs.macromol.9b01034
• Publication Date: 2019-07-17T11:37:46Z
• Authors: Heyi Liang; Zilu Wang; Andrey V. Dobrynin
• Keywords: Side chain; Degree of polymerization; Position (finance); Structure factor; Wavenumber

We use coarse-grained molecular dynamics simulations to establish correlations between peak position in the static structure factor S(q) of combs and bottlebrushes a melt their architectural parameters such as degree polymerization side chains nsc number backbone bonds ng side-chain grafting points. Analysis scattering function derived framework random phase approximation one obtained shows that comb regime with dilute chains, > nsc, wavenumber q* corresponding scales macromolecular ∝ (nscng)−1/4. A new scaling law (nsc)−3/8 emerges bottlebrush regime, where interactions stiffen at short length scale causing effective Kuhn increase bK nsc1/2. The established correlation provides foundation for method obtaining from data. This approach does not require labeling relays on natural contrast backbones melts.