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Authors
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Werner, M.; Engelke, J.; Schweins, R.; Sommer, J.-U.; Lederer, A.
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Title
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Linking structure and topology in single-chain nanoparticles using simulations and scattering data
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Date
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18.11.2025
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Number
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0
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Abstract
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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 globules. However, a subgroup of SCNPs with highest compaction shows signatures of the form factor expected for a dense sphere. Hence, we enable the predictive design of soft nanoparticles under variation of solvent quality and sequence for the given precursor and folding chemistry.
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Publisher
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American Chemical Society
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Wikidata
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Citation
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ACS Polymers Au 5 (2025) 883-892
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DOI
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https://doi.org/10.1021/acspolymersau.5c00075
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