Mesoscale Modeling of Phase Separation Controlled by Hydrosilylation in Polyhydromethylsiloxane (PHMS)-Containing...

Area of Science:

• Materials Science
• Polymer Chemistry
• Computational Materials Science

Background:

• Polymer-derived ceramics (PDCs) are fabricated using polysiloxane blends crosslinked by hydrosilylation and pyrolysis.
• Controlling the morphology of these blends is crucial for applications like water purification and hydrogen storage.

Purpose of the Study:

• To introduce a dissipative particle dynamics (DPD) approach for simulating phase separation in polymer blends during hydrosilylation.
• To investigate the influence of sacrificial component characteristics on the morphology of resulting nanostructured polymer networks.

Main Methods:

• Utilized dissipative particle dynamics (DPD) simulations to model binary and ternary polymer blends undergoing hydrosilylation.
• Investigated blends of polyhydromethylsiloxane (PHMS) with vinyl-terminated polydimethylsiloxane (v-PDMS) and non-reactive sacrificial components (m-PDMS, PAN, PMMA).

Main Results:

• DPD simulations successfully captured phase separation dynamics in the studied polymer blends.
• Demonstrated that the morphology of sacrificial domains can be precisely controlled by adjusting blend composition, chemical nature, and sacrificial component degree of polymerization.
• Showed that non-reactive sacrificial components offer facile control over self-assembly and morphology.

Conclusions:

• The DPD approach provides a robust method for predicting and controlling morphology in preceramic polymer blends.
• Tailoring sacrificial components allows for the design of nanostructured polymer networks with specific morphologies for advanced PDC applications.