Thermal Transport Process by the Molecular Dynamics Method
We do molecular dynamics simulations for the system in equilibrium, for example, at some finite temperature, and by taking averages the spontaneous fluctuations we can evaluate thermal transport coefficients that control the nonequilibrium system, such as thermal conductivity, fluid viscosity, and diffusion constant. We can do this by exploiting a significant formula, called the Green-Kubo formula, in nonequlibrium statistical mechanics that connects the macroscopic thermal transport coefficient and the microscopic time autocorrelation function.
KeywordsMolecular Dynamic Simulation Autocorrelation Function Ensemble Average Molecular Dynamic Method Thermal Transport
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