Active Learning Guided Optimization of Frontal Ring-Opening Metathesis Polymerization via Alkylidene Modification

Area of Science:

• Polymer Chemistry
• Materials Science
• Catalysis

Background:

• Frontal ring-opening metathesis polymerization (FROMP) provides an energy-efficient route to high-performance thermoset resins.
• A key challenge is balancing resin shelf life with front velocity due to competing background ring-opening metathesis polymerization (ROMP) reactions.

Purpose of the Study:

• To investigate how alkylidene ligand choice in Grubbs' second-generation ruthenium initiators impacts FROMP and background ROMP kinetics.
• To achieve tunable control over resin pot life and front speed by optimizing ligand selection.

Main Methods:

• Systematic study of ligand effects on ruthenium-catalyzed FROMP and background ROMP.
• Application of active learning with multiobjective Bayesian optimization for efficient resin formulation exploration.

Main Results:

• Ligand identity significantly influences the relative rates of FROMP and background ROMP.
• Differential control over reaction kinetics was achieved by varying the alkylidene ligand.

Conclusions:

• Alkylidene ligand selection is a critical factor for optimizing FROMP resin performance.
• This approach accelerates the discovery of novel, high-performance thermoset resins for energy-efficient manufacturing.