Semiflexible polymers under good solvent conditions interacting with repulsive walls

Area of Science:

• Polymer Physics
• Soft Matter Physics
• Computational Materials Science

Background:

• Understanding polymer behavior in confined geometries is crucial for materials design.
• Semiflexible polymers exhibit unique properties due to their chain stiffness.
• Interactions between polymers and surfaces influence macroscopic properties.

Purpose of the Study:

• Investigate the interplay between chain alignment and monomer-wall repulsion in confined polymer solutions.
• Clarify how polymer chain length and stiffness affect surface tension and structure near repulsive walls.
• Determine conditions leading to wall-induced nematic order in semiflexible polymer solutions.

Main Methods:

• Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations.
• Utilized a coarse-grained bead-spring model with a bond bending potential.
• Varied polymer contour length, persistence length, and monomer concentration under good solvent conditions.

Main Results:

• Surface tension decreases with chain length for flexible polymers but increases for stiff polymers.
• Increasing persistence length elevates surface tension at fixed density and chain length.
• Chain ends show significant enrichment near the wall, particularly for stiff polymers.
• Nematic order parameter profiles reveal conditions for wall-induced ordering.

Conclusions:

• Polymer stiffness is a critical factor governing surface tension and interfacial structure.
• Repulsive walls can induce nematic ordering in semiflexible polymer solutions.
• Simulation results provide insights into the self-assembly and interfacial behavior of polymers.