Thermal conductivity calculation of magnetite using molecular dynamics simulation

In the current research, thermal conductivity of magnetite (Fe3O4) has been calculated using molecular dynamic simulation. The rNEMD Molecular Dynamics Method provided in the LMMPS package is used for the simulation of the thermal conductivity. The effects of magnetite layer size and temperature on the thermal conductivity have been investigated. The numerical results have been validated by experimental data. Results show that the thermal conductivity of magnetite can be predicted appropriately using Buckingham potential function. Moreover, Thermal conductivity of magnetite is shown to be a decreasing function of temperature. The obtained results provide a benchmark for magnetite ferrofluid heat transfer simulations, which has been extensively increased in recent years.

Keywords:

molecular dynamics , Thermal conductivity , Magnetite , rNEMD