Fullerenes containing water molecules: a study of reactive molecular dynamics simulations.

A different technique was used to investigate fullerenes encapsulating a polar guest species. By reactive molecular dynamics simulations, three types of fullerenes were investigated on a gold surface: an empty C, a single HO molecule inside C (HO@C), and two water molecules inside C ((HO)@C). Our findings revealed that despite the free movement of all fullerenes on gold surfaces, confined HO molecules within the fullerenes result in a distinct pattern of motion in these systems.

Introducing Structures from Hexagonal Borophene to Nitrophene and Their Thermal Conductivity Investigation Using a Reactive Molecular Dynamics Simulation.

In the present work, the thermal conductivity (TC) of hexagonal structures of boron nitride and borophene was investigated by a reactive molecular dynamics (MD) simulation. Also, to figure out the effect of the boron and nitrogen in the hexagonal structure, five other hypothetical structures were created (in addition to the structure of boron nitride and borophene) and their structures were represented by the symbol BN, where refers to the number of boron atoms and refers to the number of nitrogen atoms. In this regard, BN refers to borophene, BN is boron nitride, and BN is called nitrophene.

Controlled hydrophilization of black phosphorene: a reactive molecular dynamics simulation approach.

Following the exceptional electrical and optical properties of black phosphorene, its wetting behavior has attracted the attention of many researchers. In the present study, reactive molecular dynamics (MD) simulations have been used to investigate the controlled wetting behavior of black phosphorene surface. In the first step, the hydrophobic behavior of the pristine black phosphorene as well as the elliptical shape of the water droplet on this surface was investigated using MD simulations which are in agreement with the recently reported experimental data.