Thermal boundary resistance predictions with non-equilibrium Green's function and molecular dynamics simulations

Thermal boundary resistance predictions from molecular dynamics simulations and theoretical calculations

The accuracies of two theoretical expressions for thermal boundary resistance are assessed by comparing their predictions to independent predictions from molecular dynamics MD simulations. In one expression RE , the phonon distributions are assumed to follow the equilibrium, Bose-Einstein distribution, while in the other expression RNE , the phonons are assumed to have nonequilibrium, but bulk-...

On multiscale non-equilibrium molecular dynamics simulations

In this work, we set forth a multiscale non-equilibrium molecular dynamics (MS-NEMD) model. The main objectives of MS-NEMD model are: (1) establishing a rigorous NEMD that provides direct threedimensional simulations of thermal–mechanical motions at atomistic scale, and (2) providing a general computational paradigm for non-equilibrium multiscale simulations. The proposed MS-NEMD combines a coa...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Non-equilibrium Molecular Dynamics

Statistical mechanics provides a well-established link between microscopic equilibrium states and thermodynamics. If one considers systems out of equilibrium, the link between microscopic dynamical properties and nonequilibrium macroscopic states is more difficult to establish [1,2]. For systems lying near equilibrium, linear response theory provides a route to derive linear macroscopic laws an...

Predicting the Thermal Boundary Resistance of Isolated and Closely-spaced Si/si1−xgex Interfaces with Molecular Dynamics Simulations

where ∆T and q are the temperature drop and heat flux across the interface. Predicting the thermal boundary resistance of semiconductor/semiconductor interfaces is important in devices where phonon interface scattering is a significant contributor to the overall thermal resistance (e.g., computer chips with high component density). Such predictions will also lead to improvements in the design o...