Selected water thermal properties from molecular dynamics for engineering purposes

Water is themost commonly used fluid inmost heat transfer applications. Estimating water thermal properties in an efficient and reliableway is thus important. We propose here molecular dynamic simulations for this purpose and explore a methodology for calculating water thermal properties from such simulations. This is significant, particularly to compare fluids to design an efficient working fluid for heat exchangers or cooling microelectronic devices. Lammps and Moltemplate models have been used in this study to calculate selected water properties. The atomistic model of water is the extended simple point charge (SPC/E) model. The thermal properties are thermal conductivity, viscosity, density, specific isochoric heat capacity, specific isobaric heat capacity, Prandtl Number, and Volumetric thermal expansion coefficient. These results are compared with experimental published results for water at temperatures 288 K, 300 K, 312 K, and 324 K and pressure 1 atm. The simulated values are sufficiently close to reliable published values, this demonstrates the usefulness of molecular dynamics simulations., which can thus be used as an effective and relatively cheap tool to investigate thermal and dynamic properties of working fluids in thermofluid design. (C) 2020 Elsevier B.V. All rights reserved.