Dynamics of a self-interacting sheet in shear flow

Area of Science:

• Materials Science
• Fluid Dynamics
• Computational Physics

Background:

• Solution processing of 2D materials like graphene is crucial for technological applications.
• A fundamental understanding of the dynamic behavior of 2D materials in solution is currently lacking.

Purpose of the Study:

• To investigate the conformational dynamics of 2D sheets in shear flow, incorporating short-ranged Lennard-Jones interactions.
• To explore the rich conformational landscape and classify the resulting sheet structures.

Main Methods:

• Extension of previous computational models by incorporating Lennard-Jones interactions into 2D sheets subjected to shear flow.
• Analysis of conformational properties based on shear strength, bending rigidity, interaction strength, and initial configuration.

Main Results:

• The addition of Lennard-Jones interactions leads to a diverse range of 2D sheet conformations, including flat, tumbling, 1D folded, and 2D folded states.
• Kinetic and energetic analyses explain the adoption of specific conformations within the folded regime.
• Calculated stresslet reveals shear-thinning followed by shear-thickening behavior, even without thermal fluctuations or multi-sheet interactions.

Conclusions:

• Short-ranged interactions significantly influence the conformational behavior of 2D materials in shear flow.
• The observed conformational diversity and rheological properties have implications for the solution processing and application of 2D materials.