MULTISCALE SIMULATION OF PHONON AND ELECTRON THERMAL TRANSPORT
KEY WORDS: DFT, effective media, electron transport, electron-phonon interactions, molecular dynamics, mesoscale, multiscale, Monte Carlo simulation, nanoscale, phonon transport, polymers, thermal conductivity, thermoelectrics
Significant progress in simulation of phonon- and electron-mediated thermal transport over different length scales has made multiscale modeling closer to reality. This volume provides a snapshot of the current tools in simulating heat transfer at different length scales. Chapter 1 provides an overview of this volume and comments on future challenges and directions. Chapters 2 and 3 are devoted to thermal conductivity calculations and other phonon properties (such as dispersion, group velocity, density of states, and more importantly, scattering rate) based on first principles (density functional theory) and classical molecular dynamics, respectively. Two chapters summarize recent advances in extracting phonon transmittance and reflectance at interfaces via Green's functions (Chapter 4) and equilibrium molecular dynamics simulations (Chapter 5). Heat transfer under a temperature gradient is discussed in three chapters covering nonequilibrium molecular dynamics (Chapter 6), Monte Carlo simulations (Chapter 7), and dissipative particle dynamics (Chapter 8). Coarse graining of transport properties by the effective medium theory is reviewed in Chapter 9. Chapters 10 and 11 treat electron-phonon interaction from first-principles and Monte Carlo simulations, respectively. The last two chapters illustrate the importance of simulation tools in understanding transport and technology development by covering two important applied topics: thermoelectric energy conversion (Chapter 12) and polymers (Chapter 13).
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