Molecular dynamics simulations of structural features and diffusion properties of fullerene-in-water suspensions.

This study performs molecular dynamics (MD) simulations to investigate the structural features and diffusion properties of fullerene-in-water suspensions. The numerical results reveal that an organized structure of liquid water is formed close to the surface of the fullerene molecule, thereby changing the solid/liquid interfacial structure. The organized structure formation becomes more pronounced as the fullerene size is reduced.

Molecular dynamics investigation into the structural features and transport properties of C60 in liquid argon.

Molecular dynamics (MD) simulations were performed to investigate the structural features and transport properties of C60 in liquid argon. The results reveal that an organized structure shell of liquid argon is formed close to the surface of a C60 fullerene molecule, thereby changing the solid/liquid interfacial structure. Furthermore, the simulation indicates that the C60-liquid argon fluid becomes structurally more stable as the C60 molecule volume fraction and the temperature increase.

An investigation into the melting of silicon nanoclusters using molecular dynamics simulations.

Using the Stillinger-Weber (SW) potential model, we have performed molecular dynamics (MD) simulations to investigate the melting of silicon nanoclusters comprising a maximum of 9041 atoms. This study investigates the size, surface energy and root mean square displacement (RMSD) characteristics of the silicon nanoclusters as they undergo a heating process. The numerical results reveal that an intermediate nanocrystal regime exists for clusters with more than 357 atoms.