Lammps as Nano-scale Lab to Estimate Fluid Thermal Properties from Molecular Dynamics

Abstract

On the one hand the complexity of nano-scale thermofluid system considered as an expensive to investigate experimentally, on the other there are available discrete models such as Molecular Dynamics model offers an affordable and accurate choice for researchers to perform nano-scale investigation to look at different fluid aspects. In this paper we demonstrate how engineers can benefit from the Molecular Dynamics simulation to estimate water thermal properties. Lammps software was used in this study to calculate water thermal properties. The atomistic model type of water which has been used is the four-site transferable intermolecular potential water molecules (TIP4PEW). The thermal properties of water to be estimated are thermal conductivity, viscosity, density, specific isochoric and isobaric heat capacities, Prandtl Number, and Volumetric thermal expansion coefficient. Results compared to experimental data, and showed very good agreement. That prove the usefulness of molecular dynamics simulation as an engineering research tools to investigate thermal properties of any fluid. This study suggests Lammps as an excellent simulation tools to perform computational studies of Thermofluid properties and consider Lammps as a cost affordable nanoscale lab, since it is an opensource software. The accuracy of Lammps depends on the quality of the force field. The results of these study were compared to experimental published water properties at temperatures of 288, 300, 312 and 324 K and pressure 1 atm.