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Modeling of stimuli-responsive nanoreactors: rational rate control towards the design of colloidal enzymes

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Abstract

In modern applications of heterogeneous liquid-phase nanocatalysis, the catalysts (e.g., metal nanoparticles) need to be typically affixed to a colloidal carrier system for stability and easy handling. “Passive carriers” (e.g., simple polyelectrolytes) serve for a controlled synthesis of the nanoparticles and prevent coagulation during catalysis. Recently, however, hybrid conjugates of nanoparticles and synthetic thermosensitive polymers have been developed that enable to change the catalytic activity of the nanoparticles by external triggers. In particular, nanoparticles embedded in a stimuli-responsive network made from poly (N-isopropylacrylamide) (PNIPAM) have become the most-studied examples of such hybrids. It has been demonstrated that the permeability of the polymer network and thus the reactant flux can be switched and controlled by external stimuli. Such “active carriers” may thus be viewed as true nanoreactors that open up new design routes in nano-catalysis and elevate synthesis to create highly selective, programmable “colloidal enzymes”. However, only a comprehensive understanding of these materials on all time and length scales can lead to a rational design of future, highly functional materials. Here we review the current state of the theoretical and multi-scale simulation approaches, aiming at a fundamental understanding of these nanoreactors. In particular, we summarize a theoretical approach for reaction rates of surface-catalyzed bimolecular reactions in responsive nanoreactors in terms of the key material parameters, the polymer shell permeability Image ID:c9me00106a-t1.gif and the reactant partition ratio Image ID:c9me00106a-t2.gif. We discuss recent computer simulation studies of both atomistic and coarse-grained polymer models in which these quantities have been characterized in some detail. We conclude with an outlook on selected open questions and future theoretical challenges in nanoreactor modeling.

Graphical abstract: Modeling of stimuli-responsive nanoreactors: rational rate control towards the design of colloidal enzymes

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Publication details

The article was received on 14 Aug 2019, accepted on 05 Nov 2019 and first published on 05 Nov 2019


Article type: Minireview
DOI: 10.1039/C9ME00106A
Mol. Syst. Des. Eng., 2020, Advance Article
  • Open access: Creative Commons BY license
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    Modeling of stimuli-responsive nanoreactors: rational rate control towards the design of colloidal enzymes

    M. Kanduč, W. K. Kim, R. Roa and J. Dzubiella, Mol. Syst. Des. Eng., 2020, Advance Article , DOI: 10.1039/C9ME00106A

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