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Reaction-diffusion model to quantify and visualize mass transfer and deactivation within core-shell polymeric

K B Goh1, Zhong Li2, Xiao Chen3

  • 1School of Mechanical Engineering, Monash University Malaysia, Bandar Sunway, Selangor 47500, Malaysia; School of Mechanical and Aerospace Engineering, Nanyang Technological University, Nanyang Avenue, Singapore 639798, Republic of Singapore.

Journal of Colloid and Interface Science
|November 8, 2021
PubMed
Summary
This summary is machine-generated.

A new computational model visualizes how catalyst deactivation occurs in core-shell microreactors. Microstructure and product affinity significantly influence deactivation, impacting reactor performance.

Keywords:
DeactivationMass transportMicroreactorsMicrostructure

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Area of Science:

  • Chemical Engineering
  • Materials Science
  • Computational Modeling

Background:

  • Polymeric core-shell microreactors are crucial for various chemical processes.
  • Reactor performance is limited by mass transfer, reaction kinetics, and deactivation.
  • Understanding deactivation within the microstructural environment is key.

Purpose of the Study:

  • To develop and present a high-fidelity, image-based computational model.
  • To quantify and visualize mass transport and deactivation in core-shell microreactors.
  • To provide single-particle visualization with micrometer spatial accuracy.

Main Methods:

  • Utilizing an image-based nonequilibrium computational model.
  • Simulating microstructure-based processes.
  • Visualizing spatially resolved active catalyst phase patterns.

Main Results:

  • The interplay of kinetics and thermodynamics governs product-induced deactivation.
  • Microstructure influences foulant formation, starting from the core and growing radially.
  • Deactivation is highly dependent on microreactor porosity and product-solid phase affinity.

Conclusions:

  • The developed model offers unprecedented visualization of deactivation processes.
  • Microstructure plays a critical role in the deactivation pathway and extent.
  • Reactor design and material selection should consider product affinity to mitigate deactivation.