ABSTRACT
This study focuses on designing solid lubricant particles by combining graphene and iron nanoparticles (namely, graphene-iron (GI) particles) and carrying out studies for behaviors of their lubrication for the iron contact by molecular dynamics simulations. By the annealing process of melting and cooling iron, we can create the lubricant particle, where the iron nanoparticle tightly holds the graphene sheet. In the sliding friction investigations, it is found that the influences of orientation of the graphene sheets inside the contact, size and configuration of the GI particles, and lubrication with the bare iron nanoparticles on friction are strong at low pressure and very slight at high pressure. The GI particles provide stability of the friction coefficient over a wide range of pressure; however, it strongly increases with pressure in the lubrication behaviors by the bare iron particles due to the deformation of the particles. The iron contact in the presence of the GI particles can achieve the ultralow values of the friction coefficient from 0.009 to 0.042. The contact surfaces are not nearly damaged (slightly elastic deformation) with the pressure up to 2.0 GPa. From the comparisons between the results in this study and previous reports, the GI particles have better lubrication than graphene coated on a surface and well stabilize under pressure compared to the different lubricant nanoparticles. The main reason for this is due to the contributions of graphene, besides reduction of the contact area resulted from the configuration of the nanoparticle, which promotes sliding and sharing of the pressure, preventing collision between the lubricant particles.
ABSTRACT
The external fields, such as the magnetic force, have made advances in many industrial and biotechnology applications during the past century, although the changes in the structure of materials under the impact of the electromagnetic fields have not entirely been clear yet. The molecular simulation technique by providing extensive data from the configuration and orientations of the atoms is becoming the effective useful tool for scientists in a wide range of research areas. This paper presents an extended velocity Verlet algorithm inside the Nanoscale Molecular Dynamics (NAMD) package that enhances the NAMD features with the capability to compute the magnetic field force. We described how this novel feature has been implemented inside the package. Moreover, the results are reported for the rotation of a charged particle, and the thermo-physical properties of water in the presence of a magnetic field confirming how this developed NAMD source code provides accurate measurements compared with other available data.
