Insights into ordered microstructures and ordering mechanisms of ABC star terpolymers by integrating dynamic...

Area of Science:

• Polymer Science
• Computational Materials Science
• Soft Matter Physics

Background:

• Block copolymers exhibit complex microstructures crucial for material properties.
• Understanding polymer self-assembly mechanisms is key to designing advanced materials.
• Existing simulation methods may face limitations in efficiency and accuracy for complex systems.

Purpose of the Study:

• To develop and validate a novel theoretical approach for simulating block copolymer melts.
• To investigate the microphase separation and ordering mechanisms in AB diblock copolymers and ABC star terpolymers.
• To predict and characterize a wide range of emergent microstructures.

Main Methods:

• Coupling dynamic self-consistent field (SCF) theory with the variable cell shape (VCS) method.
• Implementing an appropriate relaxation parameter in the VCS method for accelerated and stable morphology attainment.
• Applying the dynamic SCF/VCS method to quenched ABC star terpolymer melts from homogenous states.

Main Results:

• The dynamic SCF/VCS method accurately reproduces known microphase separation behaviors of AB diblock copolymers.
• A diverse array of ordered microstructures, including 2D tiling and hierarchical patterns, are predicted for ABC star terpolymers.
• Three distinct ordering mechanisms (one-step, quick-slow, step-wise) are identified during the disorder-to-order transition.

Conclusions:

• The dynamic SCF/VCS method is an efficient and valid tool for studying polymer microstructures and ordering.
• The composition and interaction parameters significantly influence the microphase separation pathways in ABC star terpolymers.
• This approach provides new insights into the fundamental self-assembly processes of complex polymeric systems.