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Authors
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Li, C.-W.; Merlitz, H.; Sommer, J.-U.
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Title
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Molecular dynamics investigation of polymer-decorated nanoparticles with co-nonsolvent: Structural transitions from isotropic layers to heterogeneous patches
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Date
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28.09.2025
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Number
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0
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Abstract
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With the assistance of molecular dynamics simulations, we systematically investigate the conformations of polymer-decorated nanoparticles (PDNP), making use of the co-nonsolvency effect, which dramatically alters the effective solvent quality through minor variations of co-nonsolvent (CNS) concentrations. In response, surface-grafted polymers undergo a transition from an isotropic brush-layer in a good solvent to heterogeneous patches in CNS. To quantitatively describe this transition, we use the surface coverage θ as an additional order parameter and develop a theoretical model for its calculation, which is compared with the simulations. By further examining θ as a function of CNS concentration, we observe that PDNPs exhibit a collapse-reentry process similar to planar brushes, but with richer details of the two-step reentry behavior: angular isotropy recovery followed by radial expansion. We investigate how this CNS-induced collapse transition influences the reversible adsorption/exclusion of cargo nanoparticles on PDNPs, depending on the size of the cargo and the concentration of the cosolvent.
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Publisher
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American Institute of Physics
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Wikidata
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Citation
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Journal of Chemical Physics 163 (2025) 124902
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DOI
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https://doi.org/10.1063/5.0295227
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Tags
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