Linking Structure and Topology in Single-Chain Nanoparticles Using Simulations and Scattering Data.

ABSTRACT: We investigate the structure of single-chain nanoparticles (SCNPs) on the basis of small angle neutron scattering (SANS) data. The folding of poly-(pentafluorobenzyl-stat-tert-butyl acrylate) precursors in a controlled solvent environment is simulated by using a coarse-grained Monte Carlo model. Simulation results closely follow the experimental signature of compaction at intermediate wave vectors under variation of cross-linker density. The good agreement allows, vice versa, relating structural features observed in scattering experiments with the underlying topological state that emerged during cross-linking. By exploring ensembles in sequence space of the cross-linkable monomers, we show that experimental SCNPs were typically in a sparse state when compared to fractal globu

SUBMITTER: Werner M 

PROVIDER: S-EPMC12874154 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature