Molecular Dynamics Simulation of the Interfacial Shear Properties between Thermoplastic Polyurethane and...

Area of Science:

• Materials Science
• Polymer Science
• Nanotechnology

Background:

• Functionalized graphene sheets (FGS) are crucial for advanced nanocomposites.
• Thermoplastic polyurethane (TPU) is a versatile polymer matrix.
• Understanding interfacial properties is key to optimizing FGS/TPU nanocomposite performance.

Purpose of the Study:

• To investigate the effect of functional group type and content on the interfacial shear properties of FGS/TPU nanocomposites.
• To elucidate the atomic-level interactions governing interfacial strength.
• To identify optimal functionalization strategies for enhanced nanocomposite performance.

Main Methods:

• Molecular dynamics (MD) simulations were employed.
• Interfacial strength was characterized by maximum pull-out force and separation energy in sliding mode.
• Atomic interactions between FGS and TPU were analyzed.

Main Results:

• Carboxyl and hydroxyl functional groups on graphene exhibit superior interfacial shear properties compared to amine and epoxy groups.
• Stronger interactions, attributed to electrostatic forces and hydrogen bonds, enhance interfacial strength.
• Increasing the content of functional groups on graphene further improves interfacial shear properties.

Conclusions:

• The type and content of functional groups on graphene sheets critically influence the interfacial shear properties of FGS/TPU nanocomposites.
• Carboxyl and hydroxyl functionalization offers a promising route for developing high-performance FGS/TPU nanocomposites.
• MD simulations provide valuable atomic-level insights into structure-property relationships in nanocomposites.