Predicting Monomers for Use in Aqueous Ring-Opening Metathesis Polymerization-Induced Self-Assembly.

Area of Science:

• Polymer Chemistry
• Materials Science
• Nanotechnology

Background:

• Aqueous polymerization-induced self-assembly (PISA) is key for synthesizing nanoparticles with controlled structures.
• Ring-opening metathesis polymerization-induced self-assembly (ROMPISA) offers versatility but lacks diverse core-forming monomers for aqueous systems.

Purpose of the Study:

• To identify novel monomers for aqueous ROMPISA, enabling broader control over nanoparticle morphology.
• To develop a predictive computational model for monomer selection based on hydrophobicity.

Main Methods:

• In silico calculation of relative hydrophobicity for oligomeric models to predict monomer suitability.
• Experimental validation of predicted monomers using a two-step aqueous ROMPISA approach.

Main Results:

• Seven new monomers were identified as suitable for corona- or core-forming blocks in aqueous ROMPISA.
• A computational model successfully predicted monomer performance and identified structure-property relationships.

Conclusions:

• This study significantly expands the monomer library for aqueous ROMPISA.
• The developed methodology facilitates monomer discovery, paving the way for novel polymeric nanostructures.