We study the adsorption properties in bottlebrushes/colloids binary mixtures, by combining scaling theories, theoretical predictions, Self-Consistent Field Computations (SCFC), and Molecular Dynamics simulations. In particular, we focus on adsorption in the case in which an attraction is set between the two species, by analysing the solution properties for a range of interactions and size ratio between colloids and bottlebrushes, in the case in which colloids are smaller than the macromolecules. We show that the onset for adsorption is dominated by the local properties of the adsorbing guest particle. This allows us to exploit the local similarity between a cylindrical bottlebrush and a spherical star polymer to predict the region of the parameter space in which adsorption takes place. By employing simple scaling arguments, we thus extend the analytical results on adsorption obtained for binary mixtures of star polymers/colloid nanoparticles. We then validate our predictions with Molecular Dynamic simulations. Moreover, by means of SCFC, we assess the adsorption-to-depletion transition of nanoparticles in polymeric bottlebrushes. Our results pave the road towards a smart rational design and coarse-graining of adsorbing/releasing systems, where an elongated shape might play an important role.

Corsi, P., González García, Á., Roma, E., Gasperi, T., & Capone, B. (2021). Coarse graining and adsorption in bottlebrush--colloid mixtures. SOFT MATTER [10.1039/D1SM00141H].

Coarse graining and adsorption in bottlebrush--colloid mixtures

Corsi, Pietro;Roma, Elia;Gasperi, Tecla;Capone, Barbara
2021

Abstract

We study the adsorption properties in bottlebrushes/colloids binary mixtures, by combining scaling theories, theoretical predictions, Self-Consistent Field Computations (SCFC), and Molecular Dynamics simulations. In particular, we focus on adsorption in the case in which an attraction is set between the two species, by analysing the solution properties for a range of interactions and size ratio between colloids and bottlebrushes, in the case in which colloids are smaller than the macromolecules. We show that the onset for adsorption is dominated by the local properties of the adsorbing guest particle. This allows us to exploit the local similarity between a cylindrical bottlebrush and a spherical star polymer to predict the region of the parameter space in which adsorption takes place. By employing simple scaling arguments, we thus extend the analytical results on adsorption obtained for binary mixtures of star polymers/colloid nanoparticles. We then validate our predictions with Molecular Dynamic simulations. Moreover, by means of SCFC, we assess the adsorption-to-depletion transition of nanoparticles in polymeric bottlebrushes. Our results pave the road towards a smart rational design and coarse-graining of adsorbing/releasing systems, where an elongated shape might play an important role.
Corsi, P., González García, Á., Roma, E., Gasperi, T., & Capone, B. (2021). Coarse graining and adsorption in bottlebrush--colloid mixtures. SOFT MATTER [10.1039/D1SM00141H].
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11590/380592
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