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Phase behavior of polyhedral nanoparticles in parallel plate confinement.
Mihir R Khadilkar1, Fernando A Escobedo
1Department of Physics, Cornell University, Ithaca, NY-14853, USA.
Soft Matter
|December 15, 2015
Summary
Monte Carlo simulations reveal novel phases in confined hard polyhedra. These complex structures, including buckled and rotator phases, emerge under geometric frustration, impacting system density and order.
Area of Science:
- Physics, Materials Science, Computational Chemistry
Background:
- Understanding phase behavior of confined particles is crucial for materials science.
- Hard polyhedra exhibit complex self-assembly due to their shape anisotropy.
Purpose of the Study:
- To investigate the phase behavior of confined hard cubes, truncated cubes, cuboctahedra, and truncated octahedra.
- To explore transitional phase behavior from quasi-2D to quasi-3D as wall separation changes.
Main Methods:
- Utilizing Monte Carlo simulations to model particle interactions and arrangements.
- Systematically varying wall separation (H*) to control particle layering (1-5 layers).
Main Results:
- Observed known 2D and 3D phases, alongside novel buckled, rotator plastic, and translationally disordered solid phases.
- Identified complex structures in 'frustrated' phases, occurring when wall separation hinders additional layer formation.
- Frustrated phases exhibit lower maximum densities compared to non-frustrated systems.
Conclusions:
- Confinement significantly influences the phase behavior of hard polyhedra, leading to diverse and complex structures.
- Geometric frustration plays a key role in determining phase complexity and density.
- Reducing particle asphericity leads to phase behavior approaching that of hard spheres.
