Nonequilibrium Assembly of Lennard-Jones Particles on a Sphere

Area of Science:

• Physical chemistry
• Materials science
• Biophysics

Background:

• Understanding spherical packing is key for designing synthetic nanocontainers.
• Known structures often exhibit icosahedral symmetry, like viral protein shells.

Purpose of the Study:

• To model the growth of small spherical shells (n ≤ 72 particles).
• To explore physical mechanisms and geometric principles in nonequilibrium sequential assembly.
• To generate and analyze novel shell structures beyond known symmetries.

Main Methods:

• Nonequilibrium sequential modeling of shell growth.
• Utilizing the Lennard-Jones potential for inter-particle interactions.
• Comparing nonequilibrium structures with equilibrium assembly and global energy minima.

Main Results:

• Generated a wide range of shells with square-triangular surface order.
• Identified structures modeling protein complexes with octahedral and tetrahedral symmetries.
• Observed deviations from equilibrium assembly structures.

Conclusions:

• The proposed sequential assembly mechanism generates diverse spherical shells.
• These findings offer insights into the rational design of synthetic nanocontainers.
• The study provides models for natural protein complexes with specific symmetries.