Understanding the balance between additives' miscibility and plasticisation effect in polymer composites: a...

Area of Science:

• Polymer Science
• Materials Chemistry
• Computational Modeling

Background:

• Plasticisers are crucial additives in polymer composites, influencing material properties by interacting with fillers and the polymer matrix.
• Understanding the precise mechanisms of plasticiser adsorption and dispersion is key to tailoring composite performance.

Purpose of the Study:

• To investigate the role of plasticiser conformational flexibility in controlling filler surface coverage and bulk dispersion within polymer composites.
• To establish a general design principle for optimizing plasticiser behavior without altering their fundamental chemistry.

Main Methods:

• Utilized a chemically specific coarse-grained computational model to simulate plasticiser-polymer-filler interactions.
• Varied the conformational flexibility of plasticisers to observe effects on adsorption and dispersion.

Main Results:

• Demonstrated that tuning plasticiser flexibility, rather than chemistry, effectively controls filler surface coverage and dispersion.
• Showcased that entropically driven adsorption and clustering lead to a general phenomenon, independent of polymer type or molecular weight.
• Identified specific flexibility ranges for maximizing either filler adsorption or matrix dispersion.

Conclusions:

• Plasticiser conformational flexibility is a powerful, tunable parameter for controlling interactions in polymer composites.
• The findings provide a practical, chemistry-independent design strategy for optimizing additive performance in materials.
• This approach allows for targeted modification of composite processability and properties through simple plasticiser adjustments.