Exotic self-assembly of hard spheres in a morphometric solvent

Area of Science:

• Soft matter physics
• Computational chemistry
• Materials science

Background:

• Sphere self-assembly is crucial for understanding soft systems.
• Previous models relied on pair potentials, limiting observed structures.
• Solvation free energy plays a key role in self-assembly.

Purpose of the Study:

• To explore sphere self-assembly using a novel morphometric solvation free energy model.
• To investigate the emergence of complex geometric structures beyond maximum contact clusters.
• To establish a foundation for understanding diverse self-assembled forms.

Main Methods:

• Utilizing a geometry-based morphometric theory for solvation free energy.
• Simulating sphere cluster self-assembly with the morphometric model.
• Analyzing emergent configurations, including novel geometric structures.

Main Results:

• The morphometric model reproduces previously observed maximum contact clusters under most conditions.
• New, exotic sphere configurations like double helices and rhombohedra were discovered.
• These novel structures emerge when multibody interactions are considered.

Conclusions:

• The morphometric approach to solvation free energy is effective for simulating sphere self-assembly.
• This model reveals a broader range of self-assembled structures than traditional methods.
• Understanding multibody interactions is key to predicting complex self-assembled geometries.