NONEQUILIRIUM MOLECULAR DYNAMICS METHODS FOR LATTICE HEAT CONDUCTION CALCULATIONS
Over the last decades, molecular dynamics simulations have been extensively used to calculate lattice heat conduction in nanomaterials and bulk materials, as the realistic potential functions, software package, and many core clusters have become widely accessible. Nonequilibrium molecular dynamics, particularly the inhomogeneous ones, have been a popular choice of method owing to their intuitive way of applying the perturbation to the system. On the other hand, despite its simplicity, the results can be significantly influenced by the simulation parameters, and various methodological issues such as validity of linear response theory, effect of sizes, and influence of temperature or heat flux control need to be carefully checked and taken into account. These aspects are discussed for various types of nonequilibrium methods based on homogeneous/inhomogeneous and steady/transient molecular dynamics simulations. Their capability to calculate bulk thermal conductivity, heat wave propagation, the classical size effect of thermal conductivity at the nanoscale, and total and spectral thermal boundary conductance are explained and demonstrated with examples.
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Illustration of composite TIMs with a percolation of spherical nanoparticles, and high aspect ratio nanowires. NANOSTRUCTURED THERMAL INTERFACES
Photograph of copper/diamond sintered wick structure. RECENT ADVANCES IN TWO-PHASE THERMAL GROUND PLANES
The microchannel with a single pillar used by Jung et al., and an SEM image of the pillar with a flow control slit at 180 deg (facing downstream). ADVANCED CHIP-LEVEL LIQUID HEAT EXCHANGERS
Schematics of thermal boundary conductance calculations. NONEQUILIRIUM MOLECULAR DYNAMICS METHODS FOR LATTICE HEAT CONDUCTION CALCULATIONS
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