Modern industrial applications of polymeric materials increasingly make use of polymer blends instead of single-component polymer systems. To first order, this is because these blends offer a way to tailor the properties of a system more easily to suit a particular need without having to design a new polymer from the ground up – a process which is expensive and slow. However, many polymer systems will not readily blend. The model proposed by Flory and Huggins offers an interaction parameter χ which quantifies the favorability of mixing between two polymers. This interaction parameter depends on many process conditions, not least of which are the temperature and composition of a solution, in order to properly estimate the strength of the interaction between a given pair of polymer molecules. In our present work, we apply miscibility analyses to a relatively nascent technology in immobilized catalysis science, viz. the multicompartment micelle nanoreactor. This technology offers a way to harness both the enhanced reactivity of homogeneous catalysis <i>and</i> the ease of separation traditionally enjoyed by heterogeneous catalysis. By simulating the χ parameter for a variety of molecules proposed for micelle nanoreactor design through detailed molecular dynamics simulations, we seek to establish a strong candidate for a triblock copolymer which can form a micelle capable of reaction compartmentalization and tandem catalysis, two hugely promising capabilities for highly selective multistep-catalyzed reactions in polymer science and manufacturing.

Molecular modeling of multicompartment micelle nanoreactors

253rd National Meeting (2017)

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