Modelling Thermally Induced Non-Equilibrium Gas Flows by Coupling Kinetic and Extended Thermodynamic Methods

Thermally induced non-equilibrium gas flows have been simulated in the present study by coupling kinetic and extended thermodynamic methods. Three different types of thermally induced gas flows, including temperature-discontinuity- and temperature-gradient-induced flows and radiometric flow, have been explored in the transition regime. The temperature-discontinuity-induced flow case has shown that as the Knudsen number increases, the regularised 26 (R26) moment equation system will gradually loss its accuracy and validation. A coupling macro- and microscopic approach is employed to overcome these problems. The R26 moment equations are used at the macroscopic level for the bulk flow region, while the kinetic equation associated with the discrete velocity method (DVM) is applied to describe the gas close to the wall at the microscopic level, which yields a hybrid DVM/R26 approach. The numerical results have shown that the hybrid DVM/R26 method can be faithfully used for the thermally induced non-equilibrium flows. The proposed scheme not only improves the accuracy of the results in comparison with the R26 equations, but also extends their capability with a wider range of Knudsen numbers. In addition, the hybrid scheme is able to reduce the computational memory and time cost compared to the DVM.

Thermal Boundary Characteristics of Homo-/Heterogeneous Interfaces

The interface of two solids in contact introduces a thermal boundary resistance (TBR), which is challenging to measure from experiments. Besides, if the interface is reactive, it can form an intermediate recrystallized or amorphous region, and extra influencing phenomena are introduced. Reactive force field Molecular Dynamics (ReaxFF MD) is used to study these interfacial phenomena at the (non-)reactive interface. The non-reactive interfaces are compared using a phenomenological theory (PT), predicting the temperature discontinuity at the interface. By connecting ReaxFF MD and PT we confirm a continuous temperature profile for the homogeneous non-reactive interface and a temperature jump in case of the heterogeneous non-reactive interface. ReaxFF MD is further used to understand the effect of chemical activity of two solids in contact. The selected Si/SiO 2 materials showed that the TBR of the reacted interface is two times larger than the non-reactive, going from 1 . 65 × 10 - 9 to 3 . 38 × 10 - 9 m 2 K/W. This is linked to the formation of an intermediate amorphous layer induced by heating, which remains stable when the system is cooled again. This provides the possibility to design multi-layered structures with a desired TBR.