# The Effect of Different Substances Embedded in Fullerene Cavity on Surfactant Self-Assembly Behavior through Molecular Dynamics Simulation

## TL;DR

This paper studies how substances inside fullerenes affect how surfactants self-assemble, using simulations to analyze micelle structures and properties.

## Contribution

Novel insights into how embedded ions in fullerenes alter surfactant self-assembly and micelle polarity.

## Key findings

- Embedding Cl− or Na+ in fullerene cavities increases micelle size and shape deviation from spherical.
- Cl− reduces fullerene polarity, while Na+ increases it.
- Two micelle configurations—quadrilateral plane and tetrahedral—are identified.

## Abstract

Fullerene-based amphiphiles are new types of monomers that form self-assemblies with profound applications. The conical fullerene amphiphiles (CFAs) have attracted attention for their uniquely self-assembled structures and have opened up a new field for amphiphile research. The CFAs and CFAs with different substances embedded in cavities are designed and their self-assembly behaviors are investigated using molecular dynamics (MD) simulations. The surface and internal structures of the micelles are analyzed from various perspectives, including micelle size, shape, and solvent-accessible surface area (SASA). The systems studied are all oblate micelles. In comparison, embedding Cl− or embedding Na+ in the cavities results in larger micelles and a larger deviation from the spherical shape. Two typical configurations of fullerene surfactant micelles, quadrilateral plane and tetrahedral structure, are presented. The dipole moments of the fullerene molecules are also calculated, and the results show that the embedded negatively charged Cl− leads to a decrease in the polarity of the pure fullerene molecules, while the embedded positively charged Na+ leads to an increase.