Thermal Conductivity Calculation in Organic Liquids: Application to Poly- α -Olefin.

In this work, we aim to understand and predict the thermal properties of automotive lubricants using non-equilibrium molecular dynamics. After a previous study on model materials for the mechanical parts of a car engine, we now focus on the thermal conductivity κ of the poly- α -olefin base oil (PAO4) using the well-known sink and source method to study the response of the system to an imposed heat flux. We present a detailed methodology for the calculation of κ , taking into account specific constraints related to the system under study, such as large steady-state fluctuations and rapidly growing stationarization times. We provide thermal conductivity results using four different force fields, including OPLS-AA, PCFF and COMPASS, in a temperature range of 300 to 500 K, which corresponds to the typical operating range of a car engine. The results are compared to experimental measurements performed on the commercial compound using the laser flash method. Agreement at room temperature is shown to be excellent for our in-house force field. [ABSTRACT FROM AUTHOR]